1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
1001
1002
1003
1004
1005
1006
1007
1008
1009
1010
1011
1012
1013
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
1111
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
1122
1123
1124
1125
1126
1127
1128
1129
1130
1131
1132
1133
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
1144
1145
1146
1147
1148
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
1188
1189
1190
1191
1192
1193
1194
1195
1196
1197
1198
1199
1200
1201
1202
1203
1204
1205
1206
1207
1208
1209
1210
1211
1212
1213
1214
1215
1216
1217
1218
1219
1220
1221
1222
1223
1224
1225
1226
1227
1228
1229
1230
1231
1232
1233
1234
1235
1236
1237
1238
1239
1240
1241
1242
1243
1244
1245
1246
1247
1248
1249
1250
1251
1252
1253
1254
1255
1256
1257
1258
1259
1260
1261
1262
1263
1264
1265
1266
1267
1268
1269
1270
1271
1272
1273
1274
1275
1276
1277
1278
1279
1280
1281
1282
1283
1284
1285
1286
1287
1288
1289
1290
1291
1292
1293
1294
1295
1296
1297
1298
1299
1300
1301
1302
1303
1304
1305
1306
1307
1308
1309
1310
1311
1312
1313
1314
1315
1316
1317
1318
1319
1320
1321
1322
1323
1324
1325
1326
1327
1328
1329
1330
1331
1332
1333
1334
1335
1336
1337
1338
1339
1340
1341
1342
1343
1344
1345
1346
1347
1348
1349
1350
1351
1352
1353
1354
1355
1356
1357
1358
1359
1360
1361
1362
1363
1364
1365
1366
1367
1368
1369
1370
1371
1372
1373
1374
1375
1376
1377
1378
1379
1380
1381
1382
1383
1384
1385
1386
1387
1388
1389
1390
1391
1392
1393
1394
1395
1396
1397
1398
1399
1400
1401
1402
1403
1404
1405
1406
1407
1408
1409
1410
1411
1412
1413
1414
1415
1416
1417
1418
1419
1420
1421
1422
1423
1424
1425
1426
1427
1428
1429
1430
1431
1432
1433
1434
1435
1436
1437
1438
1439
1440
1441
1442
1443
1444
1445
1446
1447
1448
1449
1450
1451
1452
1453
1454
1455
1456
1457
1458
1459
1460
1461
1462
1463
1464
1465
1466
1467
1468
1469
1470
1471
1472
1473
1474
1475
1476
1477
1478
1479
1480
1481
1482
1483
1484
1485
1486
1487
1488
1489
1490
1491
1492
1493
1494
1495
1496
1497
1498
1499
1500
1501
1502
1503
1504
1505
1506
1507
1508
1509
1510
1511
1512
1513
1514
1515
1516
1517
1518
1519
1520
1521
1522
1523
1524
1525
1526
1527
1528
1529
1530
1531
1532
1533
1534
1535
1536
1537
1538
1539
1540
1541
1542
1543
1544
1545
1546
1547
1548
1549
1550
1551
1552
1553
1554
1555
1556
1557
1558
1559
1560
1561
1562
1563
1564
1565
1566
1567
1568
1569
1570
1571
1572
1573
1574
1575
1576
1577
1578
1579
1580
1581
1582
1583
1584
1585
1586
1587
1588
1589
1590
1591
1592
1593
1594
1595
1596
1597
1598
1599
1600
1601
1602
1603
1604
1605
1606
1607
1608
1609
1610
1611
1612
1613
1614
1615
1616
1617
1618
1619
1620
1621
1622
1623
1624
1625
1626
1627
1628
1629
1630
1631
1632
1633
1634
1635
1636
1637
1638
1639
1640
1641
1642
1643
1644
1645
1646
1647
1648
1649
1650
1651
1652
1653
1654
1655
1656
1657
1658
1659
1660
1661
1662
1663
1664
1665
1666
1667
1668
1669
1670
1671
1672
1673
1674
1675
1676
1677
1678
1679
1680
1681
1682
1683
1684
1685
1686
1687
1688
1689
1690
1691
1692
1693
1694
1695
1696
1697
1698
1699
1700
1701
1702
1703
1704
1705
1706
1707
1708
1709
1710
1711
1712
1713
1714
1715
1716
1717
1718
1719
1720
1721
1722
1723
1724
1725
1726
1727
1728
1729
1730
1731
1732
1733
1734
1735
1736
1737
1738
1739
1740
1741
1742
1743
1744
1745
1746
1747
1748
1749
1750
1751
1752
1753
1754
1755
1756
1757
1758
1759
1760
1761
1762
1763
1764
1765
1766
1767
1768
1769
1770
1771
1772
1773
1774
1775
1776
1777
1778
1779
1780
1781
1782
1783
1784
1785
1786
1787
1788
1789
1790
1791
1792
1793
1794
1795
1796
1797
1798
1799
1800
1801
1802
1803
1804
1805
1806
1807
1808
1809
1810
1811
1812
1813
1814
1815
1816
1817
1818
1819
1820
1821
1822
1823
1824
1825
1826
1827
1828
1829
1830
1831
1832
1833
1834
1835
1836
1837
1838
1839
1840
1841
1842
1843
1844
1845
1846
1847
1848
1849
1850
1851
1852
1853
1854
1855
1856
1857
1858
1859
1860
1861
1862
1863
1864
1865
1866
1867
1868
1869
1870
1871
1872
1873
1874
1875
1876
1877
1878
1879
1880
1881
1882
1883
1884
1885
1886
1887
1888
1889
1890
1891
1892
1893
1894
1895
1896
1897
1898
1899
1900
1901
1902
1903
1904
1905
1906
1907
1908
1909
1910
1911
1912
1913
1914
1915
1916
1917
1918
1919
1920
1921
1922
1923
1924
1925
1926
1927
1928
1929
1930
1931
1932
1933
1934
1935
1936
1937
1938
1939
1940
1941
1942
1943
1944
1945
1946
1947
1948
1949
1950
1951
1952
1953
1954
1955
1956
1957
1958
1959
1960
1961
1962
1963
1964
1965
1966
1967
1968
1969
1970
1971
1972
1973
1974
1975
1976
1977
1978
1979
1980
1981
1982
1983
1984
1985
1986
1987
1988
1989
1990
1991
1992
1993
1994
1995
1996
1997
1998
1999
2000
2001
2002
2003
2004
2005
2006
2007
2008
2009
2010
2011
2012
2013
2014
2015
2016
2017
2018
2019
2020
2021
2022
2023
2024
2025
2026
2027
2028
2029
2030
2031
2032
2033
2034
2035
2036
2037
2038
2039
2040
2041
2042
2043
2044
2045
2046
2047
2048
2049
2050
2051
2052
2053
2054
2055
2056
2057
2058
2059
2060
2061
2062
2063
2064
2065
2066
2067
2068
2069
2070
2071
2072
2073
2074
2075
2076
2077
2078
2079
2080
2081
2082
2083
2084
2085
2086
2087
2088
2089
2090
2091
2092
2093
2094
2095
2096
2097
2098
2099
2100
2101
2102
2103
2104
2105
2106
2107
2108
2109
2110
2111
2112
2113
2114
2115
2116
2117
2118
2119
2120
2121
2122
2123
2124
2125
2126
2127
2128
2129
2130
2131
2132
2133
2134
2135
2136
2137
2138
2139
2140
2141
2142
2143
2144
2145
2146
2147
2148
2149
2150
2151
2152
2153
2154
2155
2156
2157
2158
2159
2160
2161
2162
2163
2164
2165
2166
2167
2168
2169
2170
2171
2172
2173
2174
2175
2176
2177
2178
2179
2180
2181
2182
2183
2184
2185
2186
2187
2188
2189
2190
2191
2192
2193
2194
2195
2196
2197
2198
2199
2200
2201
2202
2203
2204
2205
2206
2207
2208
2209
2210
2211
2212
2213
2214
2215
2216
2217
2218
2219
2220
2221
2222
2223
2224
2225
2226
2227
2228
2229
2230
2231
2232
2233
2234
2235
2236
2237
2238
2239
2240
2241
2242
2243
2244
2245
2246
2247
2248
2249
2250
2251
2252
2253
2254
2255
2256
2257
2258
2259
2260
2261
2262
2263
2264
2265
2266
2267
2268
2269
2270
2271
2272
2273
2274
2275
2276
2277
2278
2279
2280
2281
2282
2283
|
<!DOCTYPE html>
<html class="writer-html5" lang="en" data-content_root="./">
<head>
<meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>pymatgen.analysis.chemenv.utils package — pymatgen 2025.1.24 documentation</title>
<link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
<link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=e59714d7" />
<link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
<link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.chemenv.utils.html"/>
<script src="assets/jquery.js?v=5d32c60e"></script>
<script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
<script src="assets/documentation_options.js?v=d2bc030c"></script>
<script src="assets/doctools.js?v=9bcbadda"></script>
<script src="assets/sphinx_highlight.js?v=dc90522c"></script>
<script src="assets/js/theme.js"></script>
<link rel="index" title="Index" href="genindex.html" />
<link rel="search" title="Search" href="search.html" />
</head>
<body class="wy-body-for-nav">
<div class="wy-grid-for-nav">
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
<div class="wy-side-scroll">
<div class="wy-side-nav-search" style="background: linear-gradient(0deg, rgba(23,63,162,1) 0%, rgba(0,70,192,1) 100%)" >
<a href="index.html">
</a>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
<input type="text" name="q" placeholder="Search docs" aria-label="Search docs" />
<input type="hidden" name="check_keywords" value="yes" />
<input type="hidden" name="area" value="default" />
</form>
</div>
</div><div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="Navigation menu">
<!-- Local TOC -->
<div class="local-toc"><ul>
<li><a class="reference internal" href="#">pymatgen.analysis.chemenv.utils package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.analysis.chemenv.utils.chemenv_config">pymatgen.analysis.chemenv.utils.chemenv_config module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig"><code class="docutils literal notranslate"><span class="pre">ChemEnvConfig</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS"><code class="docutils literal notranslate"><span class="pre">ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.auto_load"><code class="docutils literal notranslate"><span class="pre">ChemEnvConfig.auto_load()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.has_materials_project_access"><code class="docutils literal notranslate"><span class="pre">ChemEnvConfig.has_materials_project_access</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.package_options_description"><code class="docutils literal notranslate"><span class="pre">ChemEnvConfig.package_options_description()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.save"><code class="docutils literal notranslate"><span class="pre">ChemEnvConfig.save()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup"><code class="docutils literal notranslate"><span class="pre">ChemEnvConfig.setup()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup_package_options"><code class="docutils literal notranslate"><span class="pre">ChemEnvConfig.setup_package_options()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.chemenv.utils.chemenv_errors">pymatgen.analysis.chemenv.utils.chemenv_errors module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError"><code class="docutils literal notranslate"><span class="pre">AbstractChemenvError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.ChemenvError"><code class="docutils literal notranslate"><span class="pre">ChemenvError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.EquivalentSiteSearchError"><code class="docutils literal notranslate"><span class="pre">EquivalentSiteSearchError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.NeighborsNotComputedChemenvError"><code class="docutils literal notranslate"><span class="pre">NeighborsNotComputedChemenvError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.SolidAngleError"><code class="docutils literal notranslate"><span class="pre">SolidAngleError</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.chemenv.utils.coordination_geometry_utils">pymatgen.analysis.chemenv.utils.coordination_geometry_utils module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane"><code class="docutils literal notranslate"><span class="pre">Plane</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.TEST_2D_POINTS"><code class="docutils literal notranslate"><span class="pre">Plane.TEST_2D_POINTS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.a"><code class="docutils literal notranslate"><span class="pre">Plane.a</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.abcd"><code class="docutils literal notranslate"><span class="pre">Plane.abcd</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.b"><code class="docutils literal notranslate"><span class="pre">Plane.b</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.c"><code class="docutils literal notranslate"><span class="pre">Plane.c</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.coefficients"><code class="docutils literal notranslate"><span class="pre">Plane.coefficients</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.crosses_origin"><code class="docutils literal notranslate"><span class="pre">Plane.crosses_origin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.d"><code class="docutils literal notranslate"><span class="pre">Plane.d</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_origin"><code class="docutils literal notranslate"><span class="pre">Plane.distance_to_origin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_point"><code class="docutils literal notranslate"><span class="pre">Plane.distance_to_point()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances"><code class="docutils literal notranslate"><span class="pre">Plane.distances()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_groups"><code class="docutils literal notranslate"><span class="pre">Plane.distances_indices_groups()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_sorted"><code class="docutils literal notranslate"><span class="pre">Plane.distances_indices_sorted()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_error"><code class="docutils literal notranslate"><span class="pre">Plane.fit_error()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_least_square_distance_error"><code class="docutils literal notranslate"><span class="pre">Plane.fit_least_square_distance_error()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_maximum_distance_error"><code class="docutils literal notranslate"><span class="pre">Plane.fit_maximum_distance_error()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_2points_and_origin"><code class="docutils literal notranslate"><span class="pre">Plane.from_2points_and_origin()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_3points"><code class="docutils literal notranslate"><span class="pre">Plane.from_3points()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_coefficients"><code class="docutils literal notranslate"><span class="pre">Plane.from_coefficients()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints"><code class="docutils literal notranslate"><span class="pre">Plane.from_npoints()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_least_square_distance"><code class="docutils literal notranslate"><span class="pre">Plane.from_npoints_least_square_distance()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_maximum_distance"><code class="docutils literal notranslate"><span class="pre">Plane.from_npoints_maximum_distance()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.indices_separate"><code class="docutils literal notranslate"><span class="pre">Plane.indices_separate()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.init_3points"><code class="docutils literal notranslate"><span class="pre">Plane.init_3points()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_list"><code class="docutils literal notranslate"><span class="pre">Plane.is_in_list()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_plane"><code class="docutils literal notranslate"><span class="pre">Plane.is_in_plane()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_same_plane_as"><code class="docutils literal notranslate"><span class="pre">Plane.is_same_plane_as()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.orthonormal_vectors"><code class="docutils literal notranslate"><span class="pre">Plane.orthonormal_vectors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.perpendicular_bisector"><code class="docutils literal notranslate"><span class="pre">Plane.perpendicular_bisector()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim"><code class="docutils literal notranslate"><span class="pre">Plane.project_and_to2dim()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim_ordered_indices"><code class="docutils literal notranslate"><span class="pre">Plane.project_and_to2dim_ordered_indices()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.projectionpoints"><code class="docutils literal notranslate"><span class="pre">Plane.projectionpoints()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort"><code class="docutils literal notranslate"><span class="pre">anticlockwise_sort()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort_indices"><code class="docutils literal notranslate"><span class="pre">anticlockwise_sort_indices()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.changebasis"><code class="docutils literal notranslate"><span class="pre">changebasis()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.collinear"><code class="docutils literal notranslate"><span class="pre">collinear()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions"><code class="docutils literal notranslate"><span class="pre">diamond_functions()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.function_comparison"><code class="docutils literal notranslate"><span class="pre">function_comparison()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.get_lower_and_upper_f"><code class="docutils literal notranslate"><span class="pre">get_lower_and_upper_f()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.is_anion_cation_bond"><code class="docutils literal notranslate"><span class="pre">is_anion_cation_bond()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.matrixTimesVector"><code class="docutils literal notranslate"><span class="pre">matrixTimesVector()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.quarter_ellipsis_functions"><code class="docutils literal notranslate"><span class="pre">quarter_ellipsis_functions()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rectangle_surface_intersection"><code class="docutils literal notranslate"><span class="pre">rectangle_surface_intersection()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoords"><code class="docutils literal notranslate"><span class="pre">rotateCoords()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoordsOpt"><code class="docutils literal notranslate"><span class="pre">rotateCoordsOpt()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.separation_in_list"><code class="docutils literal notranslate"><span class="pre">separation_in_list()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.solid_angle"><code class="docutils literal notranslate"><span class="pre">solid_angle()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation"><code class="docutils literal notranslate"><span class="pre">sort_separation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation_tuple"><code class="docutils literal notranslate"><span class="pre">sort_separation_tuple()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.spline_functions"><code class="docutils literal notranslate"><span class="pre">spline_functions()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.vectorsToMatrix"><code class="docutils literal notranslate"><span class="pre">vectorsToMatrix()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.chemenv.utils.defs_utils">pymatgen.analysis.chemenv.utils.defs_utils module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ALL"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.ALL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.CONDITION_DESCRIPTION"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.CONDITION_DESCRIPTION</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NONE"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.NONE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_AC"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.NO_AC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ADDITIONAL_CONDITION"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.NO_ADDITIONAL_CONDITION</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_E2SEB"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.NO_E2SEB</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ELEMENT_TO_SAME_ELEMENT_BONDS"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.NO_ELEMENT_TO_SAME_ELEMENT_BONDS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.ONLY_ACB</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB_AND_NO_E2SEB"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.ONLY_ACB_AND_NO_E2SEB</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.ONLY_ANION_CATION_BONDS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_E2OB"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.ONLY_E2OB</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ELEMENT_TO_OXYGEN_BONDS"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.ONLY_ELEMENT_TO_OXYGEN_BONDS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.check_condition"><code class="docutils literal notranslate"><span class="pre">AdditionalConditions.check_condition()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.chemenv.utils.func_utils">pymatgen.analysis.chemenv.utils.func_utils module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction"><code class="docutils literal notranslate"><span class="pre">AbstractRatioFunction</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.ALLOWED_FUNCTIONS"><code class="docutils literal notranslate"><span class="pre">AbstractRatioFunction.ALLOWED_FUNCTIONS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.evaluate"><code class="docutils literal notranslate"><span class="pre">AbstractRatioFunction.evaluate()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.from_dict"><code class="docutils literal notranslate"><span class="pre">AbstractRatioFunction.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.setup_parameters"><code class="docutils literal notranslate"><span class="pre">AbstractRatioFunction.setup_parameters()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction"><code class="docutils literal notranslate"><span class="pre">CSMFiniteRatioFunction</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ALLOWED_FUNCTIONS"><code class="docutils literal notranslate"><span class="pre">CSMFiniteRatioFunction.ALLOWED_FUNCTIONS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.fractions"><code class="docutils literal notranslate"><span class="pre">CSMFiniteRatioFunction.fractions()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.mean_estimator"><code class="docutils literal notranslate"><span class="pre">CSMFiniteRatioFunction.mean_estimator()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.power2_decreasing_exp"><code class="docutils literal notranslate"><span class="pre">CSMFiniteRatioFunction.power2_decreasing_exp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ratios"><code class="docutils literal notranslate"><span class="pre">CSMFiniteRatioFunction.ratios()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smootherstep"><code class="docutils literal notranslate"><span class="pre">CSMFiniteRatioFunction.smootherstep()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smoothstep"><code class="docutils literal notranslate"><span class="pre">CSMFiniteRatioFunction.smoothstep()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction"><code class="docutils literal notranslate"><span class="pre">CSMInfiniteRatioFunction</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ALLOWED_FUNCTIONS"><code class="docutils literal notranslate"><span class="pre">CSMInfiniteRatioFunction.ALLOWED_FUNCTIONS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.fractions"><code class="docutils literal notranslate"><span class="pre">CSMInfiniteRatioFunction.fractions()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.mean_estimator"><code class="docutils literal notranslate"><span class="pre">CSMInfiniteRatioFunction.mean_estimator()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_decreasing"><code class="docutils literal notranslate"><span class="pre">CSMInfiniteRatioFunction.power2_inverse_decreasing()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_power2_decreasing"><code class="docutils literal notranslate"><span class="pre">CSMInfiniteRatioFunction.power2_inverse_power2_decreasing()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ratios"><code class="docutils literal notranslate"><span class="pre">CSMInfiniteRatioFunction.ratios()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction"><code class="docutils literal notranslate"><span class="pre">DeltaCSMRatioFunction</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.ALLOWED_FUNCTIONS"><code class="docutils literal notranslate"><span class="pre">DeltaCSMRatioFunction.ALLOWED_FUNCTIONS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.smootherstep"><code class="docutils literal notranslate"><span class="pre">DeltaCSMRatioFunction.smootherstep()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction"><code class="docutils literal notranslate"><span class="pre">RatioFunction</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.ALLOWED_FUNCTIONS"><code class="docutils literal notranslate"><span class="pre">RatioFunction.ALLOWED_FUNCTIONS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smootherstep"><code class="docutils literal notranslate"><span class="pre">RatioFunction.inverse_smootherstep()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smoothstep"><code class="docutils literal notranslate"><span class="pre">RatioFunction.inverse_smoothstep()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_decreasing_exp"><code class="docutils literal notranslate"><span class="pre">RatioFunction.power2_decreasing_exp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_decreasing"><code class="docutils literal notranslate"><span class="pre">RatioFunction.power2_inverse_decreasing()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_power2_decreasing"><code class="docutils literal notranslate"><span class="pre">RatioFunction.power2_inverse_power2_decreasing()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smootherstep"><code class="docutils literal notranslate"><span class="pre">RatioFunction.smootherstep()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smoothstep"><code class="docutils literal notranslate"><span class="pre">RatioFunction.smoothstep()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.chemenv.utils.graph_utils">pymatgen.analysis.chemenv.utils.graph_utils module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle"><code class="docutils literal notranslate"><span class="pre">MultiGraphCycle</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.order"><code class="docutils literal notranslate"><span class="pre">MultiGraphCycle.order()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.validate"><code class="docutils literal notranslate"><span class="pre">MultiGraphCycle.validate()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle"><code class="docutils literal notranslate"><span class="pre">SimpleGraphCycle</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.as_dict"><code class="docutils literal notranslate"><span class="pre">SimpleGraphCycle.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_dict"><code class="docutils literal notranslate"><span class="pre">SimpleGraphCycle.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_edges"><code class="docutils literal notranslate"><span class="pre">SimpleGraphCycle.from_edges()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.order"><code class="docutils literal notranslate"><span class="pre">SimpleGraphCycle.order()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.validate"><code class="docutils literal notranslate"><span class="pre">SimpleGraphCycle.validate()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_all_elementary_cycles"><code class="docutils literal notranslate"><span class="pre">get_all_elementary_cycles()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_all_simple_paths_edges"><code class="docutils literal notranslate"><span class="pre">get_all_simple_paths_edges()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_delta"><code class="docutils literal notranslate"><span class="pre">get_delta()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.chemenv.utils.math_utils">pymatgen.analysis.chemenv.utils.math_utils module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.cosinus_step"><code class="docutils literal notranslate"><span class="pre">cosinus_step()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.divisors"><code class="docutils literal notranslate"><span class="pre">divisors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.get_center_of_arc"><code class="docutils literal notranslate"><span class="pre">get_center_of_arc()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.get_linearly_independent_vectors"><code class="docutils literal notranslate"><span class="pre">get_linearly_independent_vectors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.normal_cdf_step"><code class="docutils literal notranslate"><span class="pre">normal_cdf_step()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_decreasing_exp"><code class="docutils literal notranslate"><span class="pre">power2_decreasing_exp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_decreasing"><code class="docutils literal notranslate"><span class="pre">power2_inverse_decreasing()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_power2_decreasing"><code class="docutils literal notranslate"><span class="pre">power2_inverse_power2_decreasing()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_powern_decreasing"><code class="docutils literal notranslate"><span class="pre">power2_inverse_powern_decreasing()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_tangent_decreasing"><code class="docutils literal notranslate"><span class="pre">power2_tangent_decreasing()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.power3_step"><code class="docutils literal notranslate"><span class="pre">power3_step()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.powern_decreasing"><code class="docutils literal notranslate"><span class="pre">powern_decreasing()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.powern_parts_step"><code class="docutils literal notranslate"><span class="pre">powern_parts_step()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.prime_factors"><code class="docutils literal notranslate"><span class="pre">prime_factors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.scale_and_clamp"><code class="docutils literal notranslate"><span class="pre">scale_and_clamp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.smootherstep"><code class="docutils literal notranslate"><span class="pre">smootherstep()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.math_utils.smoothstep"><code class="docutils literal notranslate"><span class="pre">smoothstep()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.chemenv.utils.scripts_utils">pymatgen.analysis.chemenv.utils.scripts_utils module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.scripts_utils.compute_environments"><code class="docutils literal notranslate"><span class="pre">compute_environments()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.scripts_utils.draw_cg"><code class="docutils literal notranslate"><span class="pre">draw_cg()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.chemenv.utils.scripts_utils.visualize"><code class="docutils literal notranslate"><span class="pre">visualize()</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
</div>
</nav>
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" style="background: linear-gradient(0deg, rgba(23,63,162,1) 0%, rgba(0,70,192,1) 100%)" >
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
<a href="index.html">pymatgen</a>
</nav>
<div class="wy-nav-content">
<div class="rst-content style-external-links">
<div role="navigation" aria-label="Page navigation">
<ul class="wy-breadcrumbs">
<li><a href="index.html" class="icon icon-home" aria-label="Home"></a></li>
<li class="breadcrumb-item active">pymatgen.analysis.chemenv.utils package</li>
<li class="wy-breadcrumbs-aside">
<a href="https://github.com/materialsproject/pymatgen/blob/master/docs_rst/pymatgen.analysis.chemenv.utils.rst" class="fa fa-github"> Edit on GitHub</a>
</li>
</ul>
<hr/>
</div>
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
<div itemprop="articleBody">
<section id="module-pymatgen.analysis.chemenv.utils">
<span id="pymatgen-analysis-chemenv-utils-package"></span><h1>pymatgen.analysis.chemenv.utils package<a class="headerlink" href="#module-pymatgen.analysis.chemenv.utils" title="Link to this heading"></a></h1>
<p>Utility package for chemenv.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.analysis.chemenv.utils.chemenv_config">
<span id="pymatgen-analysis-chemenv-utils-chemenv-config-module"></span><h2>pymatgen.analysis.chemenv.utils.chemenv_config module<a class="headerlink" href="#module-pymatgen.analysis.chemenv.utils.chemenv_config" title="Link to this heading"></a></h2>
<p>This module contains the classes for configuration of the chemenv package.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemEnvConfig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">package_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L25-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Store the configuration of the chemenv package:
- Materials project access
- ICSD database access
- Default options (strategies, …).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>package_options</strong></p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS">
<span class="sig-name descname"><span class="pre">DEFAULT_PACKAGE_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'default_max_distance_factor':</span> <span class="pre">1.5,</span> <span class="pre">'default_strategy':</span> <span class="pre">{'strategy':</span> <span class="pre">'SimplestChemenvStrategy',</span> <span class="pre">'strategy_options':</span> <span class="pre">{'additional_condition':</span> <span class="pre">1,</span> <span class="pre">'angle_cutoff':</span> <span class="pre">0.3,</span> <span class="pre">'continuous_symmetry_measure_cutoff':</span> <span class="pre">10,</span> <span class="pre">'distance_cutoff':</span> <span class="pre">1.4}}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/chemenv_config.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.auto_load">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">auto_load</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L161-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.auto_load" title="Link to this definition"></a></dt>
<dd><p>Autoload options.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>root_dir</strong></p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.has_materials_project_access">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_materials_project_access</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/chemenv_config.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.has_materials_project_access" title="Link to this definition"></a></dt>
<dd><p>Whether MP access is enabled.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.package_options_description">
<span class="sig-name descname"><span class="pre">package_options_description</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L126-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.package_options_description" title="Link to this definition"></a></dt>
<dd><p>Describe package options.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.save">
<span class="sig-name descname"><span class="pre">save</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L138-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.save" title="Link to this definition"></a></dt>
<dd><p>Save the options.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>root_dir</strong></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup">
<span class="sig-name descname"><span class="pre">setup</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L62-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup" title="Link to this definition"></a></dt>
<dd><p>Setup the class.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup_package_options">
<span class="sig-name descname"><span class="pre">setup_package_options</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L95-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup_package_options" title="Link to this definition"></a></dt>
<dd><p>Setup the package options.</p>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.chemenv.utils.chemenv_errors">
<span id="pymatgen-analysis-chemenv-utils-chemenv-errors-module"></span><h2>pymatgen.analysis.chemenv.utils.chemenv_errors module<a class="headerlink" href="#module-pymatgen.analysis.chemenv.utils.chemenv_errors" title="Link to this heading"></a></h2>
<p>This module contains the error classes for the chemenv package.</p>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">msg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L14-L29"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Abstract class for Chemenv errors.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>cls</strong></p></li>
<li><p><strong>method</strong></p></li>
<li><p><strong>msg</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.ChemenvError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L74-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.ChemenvError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Chemenv error.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>cls</strong></p></li>
<li><p><strong>method</strong></p></li>
<li><p><strong>msg</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.EquivalentSiteSearchError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EquivalentSiteSearchError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L46-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.EquivalentSiteSearchError" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvError</span></code></a></p>
<p>Equivalent site search error.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>site</strong></p>
</dd>
</dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.NeighborsNotComputedChemenvError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsNotComputedChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L32-L43"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.NeighborsNotComputedChemenvError" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvError</span></code></a></p>
<p>Neighbors not computed error.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>site</strong></p>
</dd>
</dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.SolidAngleError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SolidAngleError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cosinus</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L60-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.SolidAngleError" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvError</span></code></a></p>
<p>Solid angle error.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>cosinus</strong></p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.chemenv.utils.coordination_geometry_utils">
<span id="pymatgen-analysis-chemenv-utils-coordination-geometry-utils-module"></span><h2>pymatgen.analysis.chemenv.utils.coordination_geometry_utils module<a class="headerlink" href="#module-pymatgen.analysis.chemenv.utils.coordination_geometry_utils" title="Link to this heading"></a></h2>
<p>This module contains some utility functions and classes that are used in the chemenv package.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coefficients</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L621-L1149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Describe a plane.</p>
<p>Initialize a plane from the 4 coefficients a, b, c and d of ax + by + cz + d = 0.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>coefficients</strong> – abcd coefficients of the plane.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.TEST_2D_POINTS">
<span class="sig-name descname"><span class="pre">TEST_2D_POINTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(array([0.,</span> <span class="pre">0.]),</span> <span class="pre">array([1.,</span> <span class="pre">0.]),</span> <span class="pre">array([0.,</span> <span class="pre">1.]),</span> <span class="pre">array([-1.,</span>  <span class="pre">0.]),</span> <span class="pre">array([</span> <span class="pre">0.,</span> <span class="pre">-1.]),</span> <span class="pre">array([0.,</span> <span class="pre">2.]),</span> <span class="pre">array([2.,</span> <span class="pre">0.]),</span> <span class="pre">array([</span> <span class="pre">0.,</span> <span class="pre">-2.]),</span> <span class="pre">array([-2.,</span>  <span class="pre">0.]),</span> <span class="pre">array([1.,</span> <span class="pre">1.]),</span> <span class="pre">array([2.,</span> <span class="pre">2.]),</span> <span class="pre">array([-1.,</span> <span class="pre">-1.]),</span> <span class="pre">array([-2.,</span> <span class="pre">-2.]),</span> <span class="pre">array([1.,</span> <span class="pre">2.]),</span> <span class="pre">array([</span> <span class="pre">1.,</span> <span class="pre">-2.]),</span> <span class="pre">array([-1.,</span>  <span class="pre">2.]),</span> <span class="pre">array([-1.,</span> <span class="pre">-2.]),</span> <span class="pre">array([2.,</span> <span class="pre">1.]),</span> <span class="pre">array([</span> <span class="pre">2.,</span> <span class="pre">-1.]),</span> <span class="pre">array([-2.,</span>  <span class="pre">1.]),</span> <span class="pre">array([-2.,</span> <span class="pre">-1.]))</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.TEST_2D_POINTS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.a">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.a" title="Link to this definition"></a></dt>
<dd><p>Coefficient a of the plane.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.abcd">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">abcd</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.abcd" title="Link to this definition"></a></dt>
<dd><p>A tuple with the plane coefficients.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.b">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.b" title="Link to this definition"></a></dt>
<dd><p>Coefficient b of the plane.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.c">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.c" title="Link to this definition"></a></dt>
<dd><p>Coefficient c of the plane.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.coefficients">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.coefficients" title="Link to this definition"></a></dt>
<dd><p>A copy of the plane coefficients as a numpy array.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.crosses_origin">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">crosses_origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.crosses_origin" title="Link to this definition"></a></dt>
<dd><p>Whether this plane crosses the origin (i.e. coefficient d is 0.0).</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.d">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.d" title="Link to this definition"></a></dt>
<dd><p>Coefficient d of the plane.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_origin">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_to_origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_origin" title="Link to this definition"></a></dt>
<dd><p>Distance of the plane to the origin.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_point">
<span class="sig-name descname"><span class="pre">distance_to_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L779-L788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_point" title="Link to this definition"></a></dt>
<dd><p>Compute the absolute distance from the plane to the point.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>point</strong> – Point for which distance is computed</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Distance between the plane and the point.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances">
<span class="sig-name descname"><span class="pre">distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L790-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances" title="Link to this definition"></a></dt>
<dd><p>Compute the distances from the plane to each of the points. Positive distances are on
the side of the normal of the plane while negative distances are on the other side.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>points</strong> – Points for which distances are computed</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Distances from the plane to the points (positive values on the side of the normal to the plane,
negative values on the other side).</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_groups">
<span class="sig-name descname"><span class="pre">distances_indices_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L823-L854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_groups" title="Link to this definition"></a></dt>
<dd><p>Compute the distances from the plane to each of the points. Positive distances are on the side of the
normal of the plane while negative distances are on the other side. Indices sorting the points from closest
to furthest is also computed. Grouped indices are also given, for which indices of the distances that are
separated by less than delta are grouped together. The delta parameter is either set explicitly or taken as
a fraction (using the delta_factor parameter) of the maximal point distance.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>points</strong> – Points for which distances are computed</p></li>
<li><p><strong>delta</strong> – Distance interval for which two points are considered in the same group.</p></li>
<li><p><strong>delta_factor</strong> – If delta is None, the distance interval is taken as delta_factor times the maximal</p></li>
<li><p><strong>distance.</strong> (<em>point</em>)</p></li>
<li><p><strong>sign</strong> – Whether to add sign information in the indices sorting the points distances</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Distances from the plane to the points (positive values on the side of the normal to the plane,
negative values on the other side), as well as indices of the points from closest to furthest and
grouped indices of distances separated by less than delta. For the sorting list and the grouped
indices, when the sign parameter is True, items are given as tuples of (index, sign).</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_sorted">
<span class="sig-name descname"><span class="pre">distances_indices_sorted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L803-L821"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_sorted" title="Link to this definition"></a></dt>
<dd><p>Compute the distances from the plane to each of the points. Positive distances are
on the side of the normal of the plane while negative distances are on the other
side. Indices sorting the points from closest to furthest is also computed.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>points</strong> – Points for which distances are computed</p></li>
<li><p><strong>sign</strong> – Whether to add sign information in the indices sorting the points distances</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Distances from the plane to the points (positive values on the side of the normal to the plane,
negative values on the other side), as well as indices of the points from closest to furthest. For the
latter, when the sign parameter is True, items of the sorting list are given as tuples of (index, sign).</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_error">
<span class="sig-name descname"><span class="pre">fit_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'least_square_distance'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L925-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_error" title="Link to this definition"></a></dt>
<dd><p>Evaluate the error for a list of points with respect to this plane.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>points</strong> – List of points.</p></li>
<li><p><strong>fit</strong> – Type of fit error.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Error for a list of points with respect to this plane.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_least_square_distance_error">
<span class="sig-name descname"><span class="pre">fit_least_square_distance_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L941-L950"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_least_square_distance_error" title="Link to this definition"></a></dt>
<dd><p>Evaluate the sum of squared distances error for a list of points with respect to this plane.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>points</strong> – List of points.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Sum of squared distances error for a list of points with respect to this plane.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_maximum_distance_error">
<span class="sig-name descname"><span class="pre">fit_maximum_distance_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L952-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_maximum_distance_error" title="Link to this definition"></a></dt>
<dd><p>Evaluate the max distance error for a list of points with respect to this plane.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>points</strong> – List of points.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Max distance error for a list of points with respect to this plane.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_2points_and_origin">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_2points_and_origin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1003-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_2points_and_origin" title="Link to this definition"></a></dt>
<dd><p>Initialize plane from two points and the origin.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>p1</strong> – First point.</p></li>
<li><p><strong>p2</strong> – Second point.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Plane.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_3points">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_3points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1016-L1035"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_3points" title="Link to this definition"></a></dt>
<dd><p>Initialize plane from three points.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>p1</strong> – First point.</p></li>
<li><p><strong>p2</strong> – Second point.</p></li>
<li><p><strong>p3</strong> – Third point.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Plane.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_coefficients">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_coefficients</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1136-L1149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_coefficients" title="Link to this definition"></a></dt>
<dd><p>Initialize plane from its coefficients.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>a</strong> – a coefficient of the plane.</p></li>
<li><p><strong>b</strong> – b coefficient of the plane.</p></li>
<li><p><strong>c</strong> – c coefficient of the plane.</p></li>
<li><p><strong>d</strong> – d coefficient of the plane.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Plane.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">best_fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'least_square_distance'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1037-L1059"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints" title="Link to this definition"></a></dt>
<dd><p>Initialize plane from a list of points.</p>
<p>If the number of points is larger than 3, will use a least square fitting or max distance fitting.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>points</strong> – List of points.</p></li>
<li><p><strong>best_fit</strong> – Type of fitting procedure for more than 3 points.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Plane</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_least_square_distance">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints_least_square_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1061-L1085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_least_square_distance" title="Link to this definition"></a></dt>
<dd><p>Initialize plane from a list of points using a least square fitting procedure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>points</strong> – List of points.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Plane.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_maximum_distance">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints_maximum_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1106-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_maximum_distance" title="Link to this definition"></a></dt>
<dd><p>Initialize plane from a list of points using a max distance fitting procedure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>points</strong> – List of points.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Plane.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.indices_separate">
<span class="sig-name descname"><span class="pre">indices_separate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_tolerance</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L753-L777"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.indices_separate" title="Link to this definition"></a></dt>
<dd><p>Get three lists containing the indices of the points lying on one side of the plane, on the plane
and on the other side of the plane. The dist_tolerance parameter controls the tolerance to which a point
is considered to lie on the plane or not (distance to the plane).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>points</strong> – list of points</p></li>
<li><p><strong>dist_tolerance</strong> – tolerance to which a point is considered to lie on the plane
or not (distance to the plane)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The lists of indices of the points on one side of the plane, on the plane and
on the other side of the plane.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.init_3points">
<span class="sig-name descname"><span class="pre">init_3points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">non_zeros</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zeros</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L682-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.init_3points" title="Link to this definition"></a></dt>
<dd><p>Initialize three random points on this plane.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>non_zeros</strong> – Indices of plane coefficients ([a, b, c]) that are not zero.</p></li>
<li><p><strong>zeros</strong> – Indices of plane coefficients ([a, b, c]) that are equal to zero.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_list">
<span class="sig-name descname"><span class="pre">is_in_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L741-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_list" title="Link to this definition"></a></dt>
<dd><p>Checks whether the plane is identical to one of the Planes in the plane_list list of Planes.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>plane_list</strong> – List of Planes to be compared to</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if the plane is in the list.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_plane">
<span class="sig-name descname"><span class="pre">is_in_plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_tolerance</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L716-L727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_plane" title="Link to this definition"></a></dt>
<dd><p>Determines if point pp is in the plane within the tolerance dist_tolerance.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>pp</strong> – point to be tested</p></li>
<li><p><strong>dist_tolerance</strong> – tolerance on the distance to the plane within which point pp is considered in the plane</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if pp is in the plane.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_same_plane_as">
<span class="sig-name descname"><span class="pre">is_same_plane_as</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L729-L739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_same_plane_as" title="Link to this definition"></a></dt>
<dd><p>Checks whether the plane is identical to another Plane “plane”.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>plane</strong> – Plane to be compared to</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if the two facets are identical.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.orthonormal_vectors">
<span class="sig-name descname"><span class="pre">orthonormal_vectors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L868-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.orthonormal_vectors" title="Link to this definition"></a></dt>
<dd><p>Get a list of three orthogonal vectors, the two first being parallel to the plane and the
third one is the normal vector of the plane.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>List of orthogonal vectors</p>
</dd>
<dt class="field-even">Raise<span class="colon">:</span></dt>
<dd class="field-even"><p>ValueError if all the coefficients are zero or if there is some other strange error.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.perpendicular_bisector">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">perpendicular_bisector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1087-L1104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.perpendicular_bisector" title="Link to this definition"></a></dt>
<dd><p>Initialize a plane from the perpendicular bisector of two points.</p>
<p>The perpendicular bisector of two points is the plane perpendicular to the vector joining these two points
and passing through the middle of the segment joining the two points.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>p1</strong> – First point.</p></li>
<li><p><strong>p2</strong> – Second point.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Plane.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim">
<span class="sig-name descname"><span class="pre">project_and_to2dim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_center</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L896-L923"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim" title="Link to this definition"></a></dt>
<dd><p>Projects the list of points pps to the plane and changes the basis from 3D to the 2D basis of the plane.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>pps</strong> – List of points to be projected</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>raise:</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim_ordered_indices">
<span class="sig-name descname"><span class="pre">project_and_to2dim_ordered_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_center</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L882-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim_ordered_indices" title="Link to this definition"></a></dt>
<dd><p>Projects each points in the point list pps on plane and returns the indices that would sort the
list of projected points in anticlockwise order.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>pps</strong> – List of points to project on plane</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of indices that would sort the list of projected points.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.projectionpoints">
<span class="sig-name descname"><span class="pre">projectionpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L856-L866"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.projectionpoints" title="Link to this definition"></a></dt>
<dd><p>Projects each points in the point list pps on plane and returns the list of projected points.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>pps</strong> – List of points to project on plane</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of projected point on plane.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort">
<span class="sig-name descname"><span class="pre">anticlockwise_sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L513-L530"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort" title="Link to this definition"></a></dt>
<dd><p>Sort a list of 2D points in anticlockwise order.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>pps</strong> – List of points to be sorted</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Sorted list of points.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort_indices">
<span class="sig-name descname"><span class="pre">anticlockwise_sort_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L533-L545"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort_indices" title="Link to this definition"></a></dt>
<dd><p>Get the indices that would sort a list of 2D points in anticlockwise order.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>pps</strong> – List of points to be sorted</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Indices of the sorted list of points.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.changebasis">
<span class="sig-name descname"><span class="pre">changebasis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">uu</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vv</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L461-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.changebasis" title="Link to this definition"></a></dt>
<dd><p>For a list of points given in standard coordinates (in terms of e1, e2 and e3), returns the same list
expressed in the basis (uu, vv, nn), which is supposed to be orthonormal.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>uu</strong> – First vector of the basis</p></li>
<li><p><strong>vv</strong> – Second vector of the basis</p></li>
<li><p><strong>nn</strong> – Third vector of the basis</p></li>
<li><p><strong>pps</strong> – List of points in basis (e1, e2, e3)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of points in basis (uu, vv, nn).</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.collinear">
<span class="sig-name descname"><span class="pre">collinear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.25</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L486-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.collinear" title="Link to this definition"></a></dt>
<dd><p>Checks if the three points p1, p2 and p3 are collinear or not within a given tolerance. The collinearity is
checked by computing the area of the triangle defined by the three points p1, p2 and p3. If the area of this
triangle is less than (tolerance x largest_triangle), then the three points are considered collinear. The
largest_triangle is defined as the right triangle whose legs are the two smallest distances between the three</p>
<blockquote>
<div><p>points ie, its area is : 0.5 x (min(<a href="#id5"><span class="problematic" id="id6">|p2-p1|</span></a>,|p3-p1|,|p3-p2|) x second_min(<a href="#id7"><span class="problematic" id="id8">|p2-p1|</span></a>,|p3-p1|,|p3-p2|)).</p>
</div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>p1</strong> – First point</p></li>
<li><p><strong>p2</strong> – Second point</p></li>
<li><p><strong>p3</strong> – Third point (origin [0.0, 0.0, 0.0 if not given])</p></li>
<li><p><strong>tolerance</strong> – Area tolerance for the collinearity test (0.25 gives about 0.125 deviation from the line)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if the three points are considered as collinear within the given tolerance.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions">
<span class="sig-name descname"><span class="pre">diamond_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y_x0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_y0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L176-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions" title="Link to this definition"></a></dt>
<dd><p>Method that creates two upper and lower functions based on points xx and yy
as well as intercepts defined by y_x0 and x_y0. The resulting functions
form kind of a distorted diamond-like structure aligned from
point xx to point yy.</p>
<p>Schematically :</p>
<p>xx is symbolized by x, yy is symbolized by y, y_x0 is equal to the distance
from x to a, x_y0 is equal to the distance from x to b, the lines a-p and
b-q are parallel to the line x-y such that points p and q are
obtained automatically.
In case of an increasing diamond the lower function is x-b-q and the upper
function is a-p-y while in case of a
decreasing diamond, the lower function is a-p-y and the upper function is
x-b-q.</p>
<blockquote>
<div><dl>
<dt>Increasing diamond | Decreasing diamond</dt><dd><blockquote>
<div><blockquote>
<div><blockquote>
<div><blockquote>
<div><p>p–y x—-b</p>
</div></blockquote>
<p>/ /| <a href="#id1"><span class="problematic" id="id2">|</span></a> </p>
</div></blockquote>
<p>/ / | | q</p>
</div></blockquote>
<p>/ / | a |</p>
</div></blockquote>
<p>a / | |
| / q |
<a href="#id3"><span class="problematic" id="id4">|</span></a>/ / |
x—-b p–y</p>
</dd>
</dl>
</div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong> – First point</p></li>
<li><p><strong>yy</strong> – Second point</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A dictionary with the lower and upper diamond functions.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.function_comparison">
<span class="sig-name descname"><span class="pre">function_comparison</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">f1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numpoints_check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L64-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.function_comparison" title="Link to this definition"></a></dt>
<dd><p>Method that compares two functions.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>f1</strong> – First function to compare</p></li>
<li><p><strong>f2</strong> – Second function to compare</p></li>
<li><p><strong>x1</strong> – Lower bound of the interval to compare</p></li>
<li><p><strong>x2</strong> – Upper bound of the interval to compare</p></li>
<li><p><strong>numpoints_check</strong> – Number of points used to compare the functions</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>‘=’ if the functions are equal, ‘<’ if f1 is always lower than f2, ‘>’ if f1 is always larger than f2,</dt><dd><p>f1 is always lower than or equal to f2 (“<”), f1 is always larger than or equal to f2 (“>”) on the
interval [x1, x2]. If the two functions cross, a RuntimeError is thrown (i.e. we expect to compare
functions that do not cross…)</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.get_lower_and_upper_f">
<span class="sig-name descname"><span class="pre">get_lower_and_upper_f</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">surface_calculation_options</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L31-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.get_lower_and_upper_f" title="Link to this definition"></a></dt>
<dd><p>Get the lower and upper functions defining a surface in the distance-angle space of neighbors.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>surface_calculation_options</strong> – Options for the surface.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Dictionary containing the “lower” and “upper” functions for the surface.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.is_anion_cation_bond">
<span class="sig-name descname"><span class="pre">is_anion_cation_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">valences</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ii</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L602-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.is_anion_cation_bond" title="Link to this definition"></a></dt>
<dd><p>Checks if two given sites are an anion and a cation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>valences</strong> – list of site valences</p></li>
<li><p><strong>ii</strong> – index of a site</p></li>
<li><p><strong>jj</strong> – index of another site</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if one site is an anion and the other is a cation (based on valences).</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.matrixTimesVector">
<span class="sig-name descname"><span class="pre">matrixTimesVector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">MM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aa</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L414-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.matrixTimesVector" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>MM</strong> – A matrix of size 3x3</p></li>
<li><p><strong>aa</strong> – A vector of size 3.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A vector of size 3 which is the product of the matrix by the vector</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.quarter_ellipsis_functions">
<span class="sig-name descname"><span class="pre">quarter_ellipsis_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Callable</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L97-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.quarter_ellipsis_functions" title="Link to this definition"></a></dt>
<dd><p>Method that creates two quarter-ellipse functions based on points xx and yy. The ellipsis is supposed to
be aligned with the axes. The two ellipsis pass through the two points xx and yy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong> – First point</p></li>
<li><p><strong>yy</strong> – Second point</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A dictionary with the lower and upper quarter ellipsis functions.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rectangle_surface_intersection">
<span class="sig-name descname"><span class="pre">rectangle_surface_intersection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rectangle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f_lower</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f_upper</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bounds_lower</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bounds_upper</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numpoints_check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L264-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rectangle_surface_intersection" title="Link to this definition"></a></dt>
<dd><p>Method to calculate the surface of the intersection of a rectangle (aligned with axes) and another surface
defined by two functions f_lower and f_upper.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>rectangle</strong> – Rectangle defined as : ((x1, x2), (y1, y2)).</p></li>
<li><p><strong>f_lower</strong> – Function defining the lower bound of the surface.</p></li>
<li><p><strong>f_upper</strong> – Function defining the upper bound of the surface.</p></li>
<li><p><strong>bounds_lower</strong> – Interval in which the f_lower function is defined.</p></li>
<li><p><strong>bounds_upper</strong> – Interval in which the f_upper function is defined.</p></li>
<li><p><strong>check</strong> – Whether to check if f_lower is always lower than f_upper.</p></li>
<li><p><strong>numpoints_check</strong> – Number of points used to check whether f_lower is always lower than f_upper</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The surface of the intersection of the rectangle and the surface defined by f_lower and f_upper.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoords">
<span class="sig-name descname"><span class="pre">rotateCoords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">R</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L429-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoords" title="Link to this definition"></a></dt>
<dd><p>Rotate the list of points using rotation matrix R.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>coords</strong> – List of points to be rotated</p></li>
<li><p><strong>R</strong> – Rotation matrix</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of rotated points.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoordsOpt">
<span class="sig-name descname"><span class="pre">rotateCoordsOpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">R</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L447-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoordsOpt" title="Link to this definition"></a></dt>
<dd><p>Rotate the list of points using rotation matrix R.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>coords</strong> – List of points to be rotated</p></li>
<li><p><strong>R</strong> – Rotation matrix</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of rotated points.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.separation_in_list">
<span class="sig-name descname"><span class="pre">separation_in_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separation_indices_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L584-L599"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.separation_in_list" title="Link to this definition"></a></dt>
<dd><p>Checks if the separation indices of a plane are already in the list.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>separation_indices</strong> – list of separation indices (three arrays of integers)</p></li>
<li><p><strong>separation_indices_list</strong> – list of the list of separation indices to be compared to</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if the separation indices are already in the list.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.solid_angle">
<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L359-L393"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.solid_angle" title="Link to this definition"></a></dt>
<dd><p>Helper method to calculate the solid angle of a set of coords from the center.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>center</strong> – Center to measure solid angle from.</p></li>
<li><p><strong>coords</strong> – List of coords to determine solid angle.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The solid angle.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation">
<span class="sig-name descname"><span class="pre">sort_separation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L548-L559"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation" title="Link to this definition"></a></dt>
<dd><p>Sort a separation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>separation</strong> – Initial separation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Sorted list of separation.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation_tuple">
<span class="sig-name descname"><span class="pre">sort_separation_tuple</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L562-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation_tuple" title="Link to this definition"></a></dt>
<dd><p>Sort a separation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>separation</strong> – Initial separation</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Sorted tuple of separation</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.spline_functions">
<span class="sig-name descname"><span class="pre">spline_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lower_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">upper_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">degree</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L144-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.spline_functions" title="Link to this definition"></a></dt>
<dd><p>Method that creates two (upper and lower) spline functions based on points lower_points and upper_points.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>lower_points</strong> – Points defining the lower function.</p></li>
<li><p><strong>upper_points</strong> – Points defining the upper function.</p></li>
<li><p><strong>degree</strong> – Degree for the spline function</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A dictionary with the lower and upper spline functions.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.vectorsToMatrix">
<span class="sig-name descname"><span class="pre">vectorsToMatrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bb</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L396-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.vectorsToMatrix" title="Link to this definition"></a></dt>
<dd><p>Performs the vector multiplication of the elements of two vectors, constructing the 3x3 matrix.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>aa</strong> – One vector of size 3</p></li>
<li><p><strong>bb</strong> – Another vector of size 3</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>M_ij = aa_i * bb_j.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>A 3x3 matrix M composed of the products of the elements of aa and bb</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.chemenv.utils.defs_utils">
<span id="pymatgen-analysis-chemenv-utils-defs-utils-module"></span><h2>pymatgen.analysis.chemenv.utils.defs_utils module<a class="headerlink" href="#module-pymatgen.analysis.chemenv.utils.defs_utils" title="Link to this heading"></a></h2>
<p>This module contains the definition of some objects used in the chemenv package.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdditionalConditions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/defs_utils.py#L46-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Additional conditions that can be used to filter coordination environments.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ALL">
<span class="sig-name descname"><span class="pre">ALL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">2,</span> <span class="pre">3,</span> <span class="pre">4)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ALL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.CONDITION_DESCRIPTION">
<span class="sig-name descname"><span class="pre">CONDITION_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{0:</span> <span class="pre">'No</span> <span class="pre">additional</span> <span class="pre">condition',</span> <span class="pre">1:</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds',</span> <span class="pre">2:</span> <span class="pre">'No</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)',</span> <span class="pre">3:</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds</span> <span class="pre">and</span> <span class="pre">no</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)',</span> <span class="pre">4:</span> <span class="pre">'Only</span> <span class="pre">element-oxygen</span> <span class="pre">bonds'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.CONDITION_DESCRIPTION" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NONE">
<span class="sig-name descname"><span class="pre">NONE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NONE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_AC">
<span class="sig-name descname"><span class="pre">NO_AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_AC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ADDITIONAL_CONDITION">
<span class="sig-name descname"><span class="pre">NO_ADDITIONAL_CONDITION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ADDITIONAL_CONDITION" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_E2SEB">
<span class="sig-name descname"><span class="pre">NO_E2SEB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_E2SEB" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ELEMENT_TO_SAME_ELEMENT_BONDS">
<span class="sig-name descname"><span class="pre">NO_ELEMENT_TO_SAME_ELEMENT_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ELEMENT_TO_SAME_ELEMENT_BONDS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB">
<span class="sig-name descname"><span class="pre">ONLY_ACB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB_AND_NO_E2SEB">
<span class="sig-name descname"><span class="pre">ONLY_ACB_AND_NO_E2SEB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB_AND_NO_E2SEB" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS">
<span class="sig-name descname"><span class="pre">ONLY_ANION_CATION_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS">
<span class="sig-name descname"><span class="pre">ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_E2OB">
<span class="sig-name descname"><span class="pre">ONLY_E2OB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_E2OB" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ELEMENT_TO_OXYGEN_BONDS">
<span class="sig-name descname"><span class="pre">ONLY_ELEMENT_TO_OXYGEN_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ELEMENT_TO_OXYGEN_BONDS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.check_condition">
<span class="sig-name descname"><span class="pre">check_condition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">condition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/defs_utils.py#L72-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.check_condition" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>condition</strong></p></li>
<li><p><strong>structure</strong></p></li>
<li><p><strong>parameters</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.chemenv.utils.func_utils">
<span id="pymatgen-analysis-chemenv-utils-func-utils-module"></span><h2>pymatgen.analysis.chemenv.utils.func_utils module<a class="headerlink" href="#module-pymatgen.analysis.chemenv.utils.func_utils" title="Link to this heading"></a></h2>
<p>This module contains some utility functions and classes that are used in the chemenv package.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L31-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Abstract class for all ratio functions.</p>
<p>Constructor for AbstractRatioFunction.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>function</strong> – Ration function name.</p></li>
<li><p><strong>options_dict</strong> – Dictionary containing the parameters for the ratio function.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.ALLOWED_FUNCTIONS">
<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.evaluate">
<span class="sig-name descname"><span class="pre">evaluate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L95-L104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.evaluate" title="Link to this definition"></a></dt>
<dd><p>Evaluate the ratio function for the given value.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>value</strong> – Value for which ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Ratio function corresponding to the value.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L106-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.from_dict" title="Link to this definition"></a></dt>
<dd><p>Construct ratio function from dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation of the ratio function</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.setup_parameters">
<span class="sig-name descname"><span class="pre">setup_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">options_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L49-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.setup_parameters" title="Link to this definition"></a></dt>
<dd><p>Set up the parameters for this ratio function.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>options_dict</strong> – Dictionary containing the parameters for the ratio function.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMFiniteRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L222-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractRatioFunction</span></code></a></p>
<p>Concrete implementation of a series of ratio functions applied to the continuous symmetry measure (CSM).</p>
<p>Uses “finite” ratio functions.</p>
<p>See the following reference for details:
ChemEnv: a fast and robust coordination environment identification tool,
D. Waroquiers et al., Acta Cryst. B 76, 683 (2020).</p>
<p>Constructor for AbstractRatioFunction.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>function</strong> – Ration function name.</p></li>
<li><p><strong>options_dict</strong> – Dictionary containing the parameters for the ratio function.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ALLOWED_FUNCTIONS">
<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'power2_decreasing_exp':</span> <span class="pre">['max_csm',</span> <span class="pre">'alpha'],</span> <span class="pre">'smootherstep':</span> <span class="pre">['lower_csm',</span> <span class="pre">'upper_csm'],</span> <span class="pre">'smoothstep':</span> <span class="pre">['lower_csm',</span> <span class="pre">'upper_csm']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.fractions">
<span class="sig-name descname"><span class="pre">fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.fractions" title="Link to this definition"></a></dt>
<dd><p>Get the fractions from the CSM ratio function applied to the data.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>data</strong> – List of CSM values to estimate fractions.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Corresponding fractions for each CSM.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.mean_estimator">
<span class="sig-name descname"><span class="pre">mean_estimator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L302-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.mean_estimator" title="Link to this definition"></a></dt>
<dd><p>Get the weighted CSM using this CSM ratio function applied to the data.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>data</strong> – List of CSM values to estimate the weighted CSM.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Weighted CSM from this ratio function.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.power2_decreasing_exp">
<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L238-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.power2_decreasing_exp" title="Link to this definition"></a></dt>
<dd><p>Get the evaluation of the ratio function f(x)=exp(-a*x)*(x-1)^2.</p>
<p>The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant
correspond to the “alpha” parameter.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vals</strong> – CSM values for which the ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Result of the ratio function applied to the CSM values.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ratios">
<span class="sig-name descname"><span class="pre">ratios</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ratios" title="Link to this definition"></a></dt>
<dd><p>Get the fractions from the CSM ratio function applied to the data.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>data</strong> – List of CSM values to estimate fractions.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Corresponding fractions for each CSM.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smootherstep">
<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L252-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smootherstep" title="Link to this definition"></a></dt>
<dd><p>Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.</p>
<p>The CSM values (i.e. “x”), are scaled between the “lower_csm” and “upper_csm” parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vals</strong> – CSM values for which the ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Result of the ratio function applied to the CSM values.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smoothstep">
<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L269-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smoothstep" title="Link to this definition"></a></dt>
<dd><p>Get the evaluation of the smoothstep ratio function: f(x)=3*x^2-2*x^3.</p>
<p>The CSM values (i.e. “x”), are scaled between the “lower_csm” and “upper_csm” parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vals</strong> – CSM values for which the ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Result of the ratio function applied to the CSM values.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMInfiniteRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L323-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractRatioFunction</span></code></a></p>
<p>Concrete implementation of a series of ratio functions applied to the continuous symmetry measure (CSM).</p>
<p>Uses “infinite” ratio functions.</p>
<p>See the following reference for details:
ChemEnv: a fast and robust coordination environment identification tool,
D. Waroquiers et al., Acta Cryst. B 76, 683 (2020).</p>
<p>Constructor for AbstractRatioFunction.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>function</strong> – Ration function name.</p></li>
<li><p><strong>options_dict</strong> – Dictionary containing the parameters for the ratio function.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ALLOWED_FUNCTIONS">
<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'power2_inverse_decreasing':</span> <span class="pre">['max_csm'],</span> <span class="pre">'power2_inverse_power2_decreasing':</span> <span class="pre">['max_csm']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.fractions">
<span class="sig-name descname"><span class="pre">fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L366-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.fractions" title="Link to this definition"></a></dt>
<dd><p>Get the fractions from the CSM ratio function applied to the data.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>data</strong> – List of CSM values to estimate fractions.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Corresponding fractions for each CSM.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.mean_estimator">
<span class="sig-name descname"><span class="pre">mean_estimator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L391-L407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.mean_estimator" title="Link to this definition"></a></dt>
<dd><p>Get the weighted CSM using this CSM ratio function applied to the data.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>data</strong> – List of CSM values to estimate the weighted CSM.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Weighted CSM from this ratio function.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_decreasing">
<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L338-L350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_decreasing" title="Link to this definition"></a></dt>
<dd><p>Get the evaluation of the ratio function f(x)=(x-1)^2 / x.</p>
<p>The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant
correspond to the “alpha” parameter.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vals</strong> – CSM values for which the ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Result of the ratio function applied to the CSM values.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_power2_decreasing">
<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L352-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
<dd><p>Get the evaluation of the ratio function f(x)=(x-1)^2 / x^2.</p>
<p>The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant
correspond to the “alpha” parameter.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vals</strong> – CSM values for which the ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Result of the ratio function applied to the CSM values.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ratios">
<span class="sig-name descname"><span class="pre">ratios</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L366-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ratios" title="Link to this definition"></a></dt>
<dd><p>Get the fractions from the CSM ratio function applied to the data.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>data</strong> – List of CSM values to estimate fractions.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Corresponding fractions for each CSM.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaCSMRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L412-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractRatioFunction</span></code></a></p>
<p>Concrete implementation of a series of ratio functions applied to differences of
continuous symmetry measures (DeltaCSM).</p>
<p>Uses “finite” ratio functions.</p>
<p>See the following reference for details:
ChemEnv: a fast and robust coordination environment identification tool,
D. Waroquiers et al., Acta Cryst. B 76, 683 (2020).</p>
<p>Constructor for AbstractRatioFunction.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>function</strong> – Ration function name.</p></li>
<li><p><strong>options_dict</strong> – Dictionary containing the parameters for the ratio function.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.ALLOWED_FUNCTIONS">
<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'smootherstep':</span> <span class="pre">['delta_csm_min',</span> <span class="pre">'delta_csm_max']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.smootherstep">
<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L426-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.smootherstep" title="Link to this definition"></a></dt>
<dd><p>Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.</p>
<p>The DeltaCSM values (i.e. “x”), are scaled between the “delta_csm_min” and “delta_csm_max” parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vals</strong> – DeltaCSM values for which the ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Result of the ratio function applied to the DeltaCSM values.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L116-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractRatioFunction</span></code></a></p>
<p>Concrete implementation of a series of ratio functions.</p>
<p>Constructor for AbstractRatioFunction.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>function</strong> – Ration function name.</p></li>
<li><p><strong>options_dict</strong> – Dictionary containing the parameters for the ratio function.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.ALLOWED_FUNCTIONS">
<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'inverse_smootherstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'inverse_smoothstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'power2_decreasing_exp':</span> <span class="pre">['max',</span> <span class="pre">'alpha'],</span> <span class="pre">'power2_inverse_decreasing':</span> <span class="pre">['max'],</span> <span class="pre">'power2_inverse_power2_decreasing':</span> <span class="pre">['max'],</span> <span class="pre">'smootherstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'smoothstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smootherstep">
<span class="sig-name descname"><span class="pre">inverse_smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L169-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smootherstep" title="Link to this definition"></a></dt>
<dd><p>Get the evaluation of the “inverse” smootherstep ratio function: f(x)=1-(6*x^5-15*x^4+10*x^3).</p>
<p>The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vals</strong> – Values for which the ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Result of the ratio function applied to the values.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smoothstep">
<span class="sig-name descname"><span class="pre">inverse_smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L182-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smoothstep" title="Link to this definition"></a></dt>
<dd><p>Get the evaluation of the “inverse” smoothstep ratio function: f(x)=1-(3*x^2-2*x^3).</p>
<p>The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vals</strong> – Values for which the ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Result of the ratio function applied to the values.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_decreasing_exp">
<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L129-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_decreasing_exp" title="Link to this definition"></a></dt>
<dd><p>Get the evaluation of the ratio function f(x)=exp(-a*x)*(x-1)^2.</p>
<p>The values (i.e. “x”), are scaled to the “max” parameter. The “a” constant
correspond to the “alpha” parameter.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vals</strong> – Values for which the ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Result of the ratio function applied to the values.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_decreasing">
<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L195-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_decreasing" title="Link to this definition"></a></dt>
<dd><p>Get the evaluation of the ratio function f(x)=(x-1)^2 / x.</p>
<p>The values (i.e. “x”), are scaled to the “max” parameter.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vals</strong> – Values for which the ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Result of the ratio function applied to the values.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_power2_decreasing">
<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L208-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
<dd><p>Get the evaluation of the ratio function f(x)=(x-1)^2 / x^2.</p>
<p>The values (i.e. “x”), are scaled to the “max” parameter.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vals</strong> – Values for which the ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Result of the ratio function applied to the values.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smootherstep">
<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L143-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smootherstep" title="Link to this definition"></a></dt>
<dd><p>Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.</p>
<p>The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vals</strong> – Values for which the ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Result of the ratio function applied to the values.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smoothstep">
<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L156-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smoothstep" title="Link to this definition"></a></dt>
<dd><p>Get the evaluation of the smoothstep ratio function: f(x)=3*x^2-2*x^3.</p>
<p>The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vals</strong> – Values for which the ratio function has to be evaluated.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Result of the ratio function applied to the values.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.chemenv.utils.graph_utils">
<span id="pymatgen-analysis-chemenv-utils-graph-utils-module"></span><h2>pymatgen.analysis.chemenv.utils.graph_utils module<a class="headerlink" href="#module-pymatgen.analysis.chemenv.utils.graph_utils" title="Link to this heading"></a></h2>
<p>This module contains some graph utils that are used in the chemenv package.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiGraphCycle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nodes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L310-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Describe a cycle in a multigraph.</p>
<p>nodes are the nodes of the cycle and edge_indices are the indices of the edges in the cycle.
The nth index in edge_indices corresponds to the edge index between the nth node in nodes and
the (n+1)th node in nodes with the exception of the last one being the edge index between
the last node in nodes and the first node in nodes</p>
<dl class="simple">
<dt>Example: A cycle</dt><dd><p>nodes: 1 - 3 - 4 - 0 - 2 - (1)
edge_indices: 0 . 1 . 0 . 2 . 0 . (0)</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>nodes</strong> – List of nodes in the cycle.</p></li>
<li><p><strong>edge_indices</strong> – List of edge indices in the cycle.</p></li>
<li><p><strong>validate</strong> – If True, will validate the cycle.</p></li>
<li><p><strong>ordered</strong> – If True, will order the cycle.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.order">
<span class="sig-name descname"><span class="pre">order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">raise_on_fail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L388-L442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.order" title="Link to this definition"></a></dt>
<dd><p>Orders the SimpleGraphCycle.</p>
<p>The ordering is performed such that the first node is the “lowest” one
and the second node is the lowest one of the two neighbor nodes of the
first node. If raise_on_fail is set to True a RuntimeError will be
raised if the ordering fails.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>raise_on_fail</strong> – If set to True, will raise a RuntimeError if the ordering fails.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.validate">
<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_strict_ordering</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L379-L386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.validate" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>check_strict_ordering</strong></p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimpleGraphCycle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nodes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L128-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Describe a cycle in a simple graph (graph without multiple edges).</p>
<p>Note that the convention used here is the networkx convention for which simple graphs allow
to have self-loops in a simple graph.
No simple graph cycle with two nodes is possible in a simple graph. The graph will not
be validated if validate is set to False.
By default, the “ordered” parameter is None, in which case the SimpleGraphCycle will be ordered.
If the user explicitly sets ordered to False, the SimpleGraphCycle will not be ordered.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>nodes</strong></p></li>
<li><p><strong>validate</strong></p></li>
<li><p><strong>ordered</strong></p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L292-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L299-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_dict" title="Link to this definition"></a></dt>
<dd><p>Serialize from dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p></li>
<li><p><strong>validate</strong> – If True, will validate the cycle.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_edges">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">edges</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_are_ordered</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L258-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_edges" title="Link to this definition"></a></dt>
<dd><p>Construct SimpleGraphCycle from a list edges.</p>
<p>By default, the edges list is supposed to be ordered as it will be
much faster to construct the cycle. If edges_are_ordered is set to
False, the code will automatically try to find the corresponding edge
order in the list.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.order">
<span class="sig-name descname"><span class="pre">order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">raise_on_fail</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L197-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.order" title="Link to this definition"></a></dt>
<dd><p>Orders the SimpleGraphCycle.</p>
<p>The ordering is performed such that the first node is the “lowest” one and the
second node is the lowest one of the two neighbor nodes of the first node. If
raise_on_fail is set to True a RuntimeError will be raised if the ordering fails.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>raise_on_fail</strong> (<em>bool</em>) – If set to True, will raise a RuntimeError if the ordering fails.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.validate">
<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_strict_ordering</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L188-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.validate" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>check_strict_ordering</strong></p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.get_all_elementary_cycles">
<span class="sig-name descname"><span class="pre">get_all_elementary_cycles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L468-L513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_all_elementary_cycles" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>graph</strong></p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.get_all_simple_paths_edges">
<span class="sig-name descname"><span class="pre">get_all_simple_paths_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L34-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_all_simple_paths_edges" title="Link to this definition"></a></dt>
<dd><p>Get all the simple path and edges.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>graph</strong></p></li>
<li><p><strong>source</strong></p></li>
<li><p><strong>target</strong></p></li>
<li><p><strong>cutoff</strong></p></li>
<li><p><strong>data</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.get_delta">
<span class="sig-name descname"><span class="pre">get_delta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">node1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L19-L31"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_delta" title="Link to this definition"></a></dt>
<dd><p>Get the delta.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>node1</strong></p></li>
<li><p><strong>node2</strong></p></li>
<li><p><strong>edge_data</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.chemenv.utils.math_utils">
<span id="pymatgen-analysis-chemenv-utils-math-utils-module"></span><h2>pymatgen.analysis.chemenv.utils.math_utils module<a class="headerlink" href="#module-pymatgen.analysis.chemenv.utils.math_utils" title="Link to this heading"></a></h2>
<p>This module contains some math utils that are used in the chemenv package.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.cosinus_step">
<span class="sig-name descname"><span class="pre">cosinus_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L207-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.cosinus_step" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong></p></li>
<li><p><strong>edges</strong></p></li>
<li><p><strong>inverse</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.divisors">
<span class="sig-name descname"><span class="pre">divisors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L84-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.divisors" title="Link to this definition"></a></dt>
<dd><p>From a given natural integer, returns the list of divisors in ascending order.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>n</strong> – Natural integer</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of divisors of n in ascending order.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.get_center_of_arc">
<span class="sig-name descname"><span class="pre">get_center_of_arc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L103-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.get_center_of_arc" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>p1</strong></p></li>
<li><p><strong>p2</strong></p></li>
<li><p><strong>radius</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.get_linearly_independent_vectors">
<span class="sig-name descname"><span class="pre">get_linearly_independent_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L122-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.get_linearly_independent_vectors" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vectors</strong> (<em>list</em><em>[</em><em>ArrayLike</em><em>]</em>) – List of vectors.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.normal_cdf_step">
<span class="sig-name descname"><span class="pre">normal_cdf_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mean</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L158-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.normal_cdf_step" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong></p></li>
<li><p><strong>mean</strong></p></li>
<li><p><strong>scale</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_decreasing_exp">
<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L290-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_decreasing_exp" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong></p></li>
<li><p><strong>edges</strong></p></li>
<li><p><strong>alpha</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_decreasing">
<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L324-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_decreasing" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong></p></li>
<li><p><strong>edges</strong></p></li>
<li><p><strong>prefactor</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_power2_decreasing">
<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L339-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong></p></li>
<li><p><strong>edges</strong></p></li>
<li><p><strong>prefactor</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_powern_decreasing">
<span class="sig-name descname"><span class="pre">power2_inverse_powern_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">powern</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L357-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_powern_decreasing" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong></p></li>
<li><p><strong>edges</strong></p></li>
<li><p><strong>prefactor</strong></p></li>
<li><p><strong>powern</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_tangent_decreasing">
<span class="sig-name descname"><span class="pre">power2_tangent_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L309-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_tangent_decreasing" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong></p></li>
<li><p><strong>edges</strong></p></li>
<li><p><strong>prefactor</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power3_step">
<span class="sig-name descname"><span class="pre">power3_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L223-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power3_step" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong></p></li>
<li><p><strong>edges</strong></p></li>
<li><p><strong>inverse</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.powern_decreasing">
<span class="sig-name descname"><span class="pre">powern_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L276-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.powern_decreasing" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong></p></li>
<li><p><strong>edges</strong></p></li>
<li><p><strong>nn</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.powern_parts_step">
<span class="sig-name descname"><span class="pre">powern_parts_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L233-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.powern_parts_step" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong></p></li>
<li><p><strong>edges</strong></p></li>
<li><p><strong>inverse</strong></p></li>
<li><p><strong>nn</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.prime_factors">
<span class="sig-name descname"><span class="pre">prime_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L49-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.prime_factors" title="Link to this definition"></a></dt>
<dd><p>Lists prime factors of a given natural integer, from greatest to smallest.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>n</strong> – Natural integer</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>list of all prime factors of the given natural n.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.scale_and_clamp">
<span class="sig-name descname"><span class="pre">scale_and_clamp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clamp0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clamp1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L145-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.scale_and_clamp" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong></p></li>
<li><p><strong>edge0</strong></p></li>
<li><p><strong>edge1</strong></p></li>
<li><p><strong>clamp0</strong></p></li>
<li><p><strong>clamp1</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.smootherstep">
<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L191-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.smootherstep" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong></p></li>
<li><p><strong>edges</strong></p></li>
<li><p><strong>inverse</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.smoothstep">
<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L175-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.smoothstep" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong></p></li>
<li><p><strong>edges</strong></p></li>
<li><p><strong>inverse</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.chemenv.utils.scripts_utils">
<span id="pymatgen-analysis-chemenv-utils-scripts-utils-module"></span><h2>pymatgen.analysis.chemenv.utils.scripts_utils module<a class="headerlink" href="#module-pymatgen.analysis.chemenv.utils.scripts_utils" title="Link to this heading"></a></h2>
<p>This module contains some script utils that are used in the chemenv package.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.scripts_utils.compute_environments">
<span class="sig-name descname"><span class="pre">compute_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemenv_configuration</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L194-L393"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.compute_environments" title="Link to this definition"></a></dt>
<dd><p>Compute the environments.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>chemenv_configuration</strong></p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.scripts_utils.draw_cg">
<span class="sig-name descname"><span class="pre">draw_cg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect2local_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">csm_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_distorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L53-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.draw_cg" title="Link to this definition"></a></dt>
<dd><p>Draw cg.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>site</strong></p></li>
<li><p><strong>vis</strong></p></li>
<li><p><strong>neighbors</strong></p></li>
<li><p><strong>cg</strong></p></li>
<li><p><strong>perm</strong></p></li>
<li><p><strong>perfect2local_map</strong></p></li>
<li><p><strong>show_perfect</strong></p></li>
<li><p><strong>csm_info</strong></p></li>
<li><p><strong>symmetry_measure_type</strong></p></li>
<li><p><strong>perfect_radius</strong></p></li>
<li><p><strong>show_distorted</strong></p></li>
<li><p><strong>faces_color_override</strong></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.scripts_utils.visualize">
<span class="sig-name descname"><span class="pre">visualize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zoom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">view_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L157-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.visualize" title="Link to this definition"></a></dt>
<dd><p>Visualizing a coordination geometry
:param cg:
:param zoom:
:param vis:
:param factor:
:param view_index:
:param faces_color_override:</p>
</dd></dl>
</section>
</section>
</div>
</div>
<footer>
<hr/>
<div role="contentinfo">
<p>© Copyright 2011, Pymatgen Development Team.</p>
</div>
Built with <a href="https://www.sphinx-doc.org/">Sphinx</a> using a
<a href="https://github.com/readthedocs/sphinx_rtd_theme">theme</a>
provided by <a href="https://readthedocs.org">Read the Docs</a>.
</footer>
</div>
</div>
</section>
</div>
<script>
jQuery(function () {
SphinxRtdTheme.Navigation.enable(true);
});
</script>
</body>
</html>
|
