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|
//
// $Id$
//
//
// Original author: Matt Chambers <matt.chambers <a.t> vanderbilt.edu>
//
// Copyright 2008 Vanderbilt University - Nashville, TN 37232
//
// Licensed under the Apache License, Version 2.0 (the "License");
// you may not use this file except in compliance with the License.
// You may obtain a copy of the License at
//
// http://www.apache.org/licenses/LICENSE-2.0
//
// Unless required by applicable law or agreed to in writing, software
// distributed under the License is distributed on an "AS IS" BASIS,
// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
// See the License for the specific language governing permissions and
// limitations under the License.
//
#include "SpectrumList_ChargeStateCalculator.hpp"
#include "pwiz/utility/misc/unit.hpp"
#include "pwiz/data/msdata/examples.hpp"
#include "pwiz/data/msdata/TextWriter.hpp"
#include "pwiz/data/common/CVTranslator.hpp"
#include "pwiz/utility/misc/Std.hpp"
using namespace pwiz::util;
using namespace pwiz::msdata;
using namespace pwiz::analysis;
ostream* os_ = 0;
ostream& operator<< (ostream& os, const vector<double>& v)
{
os << "(";
for (size_t i=0; i < v.size(); ++i)
os << " " << v[i];
os << " )";
return os;
}
struct TestChargeStateCalculator
{
// space-delimited doubles
const char* inputMZArray;
const char* inputIntensityArray;
const char* inputChargeStateArray;
const char* inputActivationTypeArray;
double inputPrecursorMZ;
bool overrideExistingChargeState;
int minMultipleCharge;
int maxMultipleCharge;
double singlyChargedFraction;
const char* chargeStateArray;
int maxKnownCharge;
bool useMakeMS2Behavior;
};
TestChargeStateCalculator testChargeStateCalculators[] =
{
{ "1 2 3 4 5", "10 20 30 40 50", "1", "CID", 5,
true, 2, 3, 0.9, "1", 0, false },
{ "1 2 3 4 5", "10 20 30 40 50", "1 2 3", "CID", 5,
true, 2, 3, 0.9, "1", 0, false },
{ "1 2 3 4 5", "10 20 30 40 50", "2 3", "CID", 5,
true, 2, 3, 0.9, "1" },
{ "1 2 3 4 5", "10 20 30 40 50", "", "CID", 2.5,
true, 2, 3, 0.9, "2 3", 0, false },
// input charge of 0 should be treated like no charge
{ "1 2 3 4 5", "10 20 30 40 50", "0", "CID", 2.5,
true, 2, 3, 0.9, "2 3", 0, false },
{ "1 2 3 4 5", "10 20 30 40 50", "2", "CID", 2.5,
true, 3, 4, 0.9, "3 4 5", 0, false },
{ "1 2 3 4 5", "10 20 30 40 50", "3 4 5", "CID", 2.5,
true, 3, 4, 0.9, "3 4 5", 0, false },
{ "1 2 3 4 5", "10 20 30 40 50", "3", "CID", 2.5,
true, 2, 2, 0.9, "2", 0, false },
{ "1 2 3 4 5", "10 20 30 40 50", "", "CID", 5,
false, 2, 3, 0.9, "1", 0, false },
{ "1 2 3 4 5", "10 20 30 40 50", "", "CID", 2.5,
false, 2, 3, 0.9, "2 3", 0, false },
// input charge of 0 should be treated like no charge
{ "1 2 3 4 5", "10 20 30 40 50", "0", "CID", 2.5,
false, 2, 3, 0.9, "2 3", 0, false },
{ "1 2 3 4 5", "10 20 30 40 50", "1", "CID", 2.5,
false, 2, 3, 0.9, "1", 0, false },
{ "1 2 3 4 5", "10 20 30 40 50", "2 3", "CID", 5,
false, 2, 3, 0.9, "1 2 3", 0 },
{ "1 2 3 4 5", "10 20 30 40 50", "2 3", "CID", 2.5,
false, 2, 4, 0.9, "2 3 4", 0, false },
// 20090326_Yest_LysC_1x6ETD_longGrad_01.05864.05864.7.dta
{ "100.2316 102.1654 114.1007 142.3967 147.1805 148.0554 158.1545 159.1372 204.4804 211.9715 216.0852 217.2059 218.3450 219.1636 230.0421 238.6137 245.4243 246.2292 246.8875 259.0931 260.1801 267.7267 272.4216 273.2703 274.2005 287.1424 288.3069 294.8814 295.7421 296.4242 299.0081 303.5564 305.5432 316.3794 317.2255 326.3209 329.1799 339.1173 341.1064 342.1323 344.3056 345.2133 347.3302 355.1378 356.2534 367.5323 370.0612 371.1212 372.3159 380.9781 383.1261 384.1235 385.7302 386.3345 388.3026 389.2090 390.2366 390.9072 400.0575 404.4477 411.1859 416.4116 419.3402 426.5632 427.2871 428.3036 429.2469 431.1707 432.6296 437.1998 438.0903 445.0817 446.1855 456.3277 457.2303 459.3148 460.3862 461.1172 463.4081 467.3364 472.6896 474.4414 475.2522 476.0383 477.0409 479.3283 480.0349 484.2828 485.2685 487.2802 490.2423 491.2538 492.0312 502.1874 503.1729 504.3073 511.1371 512.5167 513.3364 513.9659 528.2398 529.0281 530.1065 531.5367 533.0511 533.9404 535.1735 536.2697 537.0353 539.3831 542.0954 546.0742 547.6926 552.2240 553.3661 556.2790 557.2021 557.9160 559.4593 562.8941 565.2065 568.3622 569.3952 573.2255 574.2047 575.4551 576.5182 581.0674 583.7980 585.7489 586.8701 587.5425 589.6053 590.2707 591.2530 592.2204 593.2232 597.5678 598.3864 599.1964 600.0155 604.6537 606.2562 607.7433 610.8060 612.3967 613.2997 614.2175 615.4516 617.8012 622.2905 624.6938 626.3412 631.5930 632.6418 633.3755 636.5936 639.9253 640.9366 643.3186 644.1926 645.7126 647.3211 648.4583 649.2852 650.5535 651.3624 654.3332 657.2921 658.3475 659.8166 662.4810 664.3082 665.6356 668.1566 669.6567 670.2629 671.4838 672.3119 675.8893 677.0720 678.0397 680.3560 682.3088 683.4887 684.3668 689.4347 692.5178 693.4395 694.9922 696.2354 698.6488 699.7452 700.6685 701.5429 702.9158 704.6758 705.5378 706.4117 707.9384 708.7421 710.2140 711.4921 713.7796 714.5510 716.2544 717.9063 718.5756 719.7270 723.4227 725.6956 726.4857 727.2152 728.2474 729.0570 729.9482 730.6264 732.6265 733.2515 734.4771 738.3369 739.5363 740.2814 741.5637 749.6926 752.5176 753.2125 754.4744 755.3438 757.0353 758.0003 759.4985 760.3941 761.7000 762.8120 764.7708 765.6356 767.5706 768.6167 769.8208 771.1314 771.8177 773.3740 774.5911 775.1982 775.9609 776.8069 777.4185 778.2676 779.3928 781.2325 783.3708 784.3259 785.1341 786.0793 787.1502 787.9260 789.0554 790.2109 791.4124 792.5274 793.5887 794.5103 795.2405 796.2149 796.9224 799.5650 801.3645 803.8350 804.4755 805.2210 806.4171 807.4406 808.6633 809.6253 811.9946 814.5346 817.0883 818.0493 819.0435 820.9210 821.8782 824.1953 825.4860 826.4271 829.5283 830.4576 832.2156 832.8347 834.4541 836.0142 836.9937 838.1580 839.6205 841.3862 843.0901 843.8099 845.3442 846.6658 847.6355 850.0297 852.0378 853.2718 854.4008 856.4588 857.4885 859.5439 861.4915 862.1750 863.2495 864.8409 867.3325 868.4129 869.3459 870.4559 871.7208 872.5671 873.2695 874.4902 875.4397 877.8188 880.2540 882.8533 883.6810 884.6408 887.3281 889.8179 893.5707 894.5350 898.4689 899.2938 900.3057 901.4645 902.7376 903.6931 904.5297 910.3437 911.3130 912.6046 913.4197 914.2205 916.8642 918.2337 920.0554 921.9939 922.9043 924.7449 925.5725 926.3651 927.3116 928.2539 929.2107 930.2380 932.0637 933.0691 933.6707 935.9348 937.2978 939.5454 940.9717 941.9307 943.8423 944.8279 949.0307 952.2651 953.4227 954.1648 955.2634 956.2859 957.3259 957.9824 959.4771 960.2833 962.5200 963.5037 965.2302 967.8181 968.6046 969.2939 970.3937 971.6548 972.6874 976.8770 978.5676 980.8109 981.4683 982.4684 983.2844 983.9832 986.5053 987.1211 989.2344 993.3611 994.6191 996.0191 997.5510 999.1077 1000.4880 1002.7420 1005.3079 1006.2520 1007.1972 1008.3851 1009.3384 1010.3657 1012.2654 1013.2116 1014.0049 1015.4166 1017.0412 1017.6729 1019.2534 1021.5500 1023.4800 1024.4152 1025.5474 1026.6501 1027.8084 1028.9393 1030.0382 1031.1877 1031.8257 1033.3679 1034.3296 1035.4045 1036.1647 1037.3960 1038.4543 1039.1770 1040.1565 1042.1265 1043.2186 1044.4426 1045.5302 1046.7881 1047.5444 1049.1858 1050.2570 1051.4323 1053.2034 1054.4518 1055.5977 1056.4724 1057.2979 1058.4558 1059.4180 1060.2227 1060.9368 1062.2380 1063.0264 1063.7651 1065.1206 1066.2021 1067.3129 1068.5062 1069.2571 1070.4927 1071.5564 1072.6907 1073.7375 1074.5313 1075.2959 1076.3043 1077.2311 1078.0673 1079.6613 1081.9634 1083.8835 1084.7516 1087.9388 1088.6055 1090.0548 1090.7660 1091.6577 1092.5103 1093.2368 1093.8492 1094.5607 1095.9825 1096.6309 1098.0442 1098.8674 1100.5309 1101.6241 1103.2767 1104.0603 1106.0070 1106.9993 1109.4095 1112.0243 1114.4689 1115.4701 1116.4965 1118.4481 1120.3474 1122.0121 1123.3585 1124.0900 1126.5304 1127.5829 1129.7465 1131.1656 1133.5940 1134.8131 1136.3689 1137.7687 1138.9125 1139.9618 1140.6614 1142.9773 1143.7170 1144.4061 1145.0295 1148.4452 1150.0396 1151.6088 1153.8888 1155.4089 1157.7570 1159.0519 1160.5687 1163.3629 1164.2449 1165.6302 1167.2775 1170.1827 1171.9503 1173.6943 1178.1985 1178.9193 1180.1576 1181.7102 1183.7064 1187.6965 1189.9983 1191.4650 1192.9443 1193.8871 1194.8962 1195.7772 1196.4039 1197.9064 1198.9985 1199.7401 1201.5292 1206.3419 1207.0554 1207.7147 1208.9205 1210.1613 1211.1132 1211.7198 1212.8514 1213.9382 1215.0614 1215.8712 1216.8856 1218.7352 1220.2765 1221.1106 1221.7494 1222.8069 1224.0594 1224.9103 1225.7242 1226.5060 1227.3594 1229.0797 1229.9269 1230.7487 1231.5803 1232.2225 1232.8799 1235.1190 1236.3748 1236.9987 1237.8800 1240.5161 1242.5454 1245.7117 1248.2661 1249.0128 1250.0117 1253.4581 1254.8519 1258.7023 1261.1508 1262.4562 1263.8649 1266.9794 1268.4827 1271.5897 1272.6104 1276.4093 1278.5415 1279.4795 1280.1755 1283.2010 1284.1530 1285.4436 1286.6320 1287.8259 1288.8115 1292.2874 1294.6595 1295.3514 1296.9506 1297.6798 1299.2562 1300.0573 1301.4045 1303.1136 1303.7776 1304.8346 1305.4403 1306.5542 1307.6301 1308.7888 1310.1801 1311.2026 1312.3358 1313.4727 1314.5222 1315.2391 1316.4742 1317.2528 1317.9081 1319.5140 1322.6118 1323.4581 1324.4717 1325.4580 1326.8948 1328.9554 1329.6587 1330.7810 1331.5580 1332.9672 1338.9171 1340.0092 1341.0057 1342.1337 1343.0525 1343.9711 1344.8038 1346.7933 1348.2371 1351.8527 1352.8333 1353.9034 1354.5902 1357.1407 1359.8356 1368.5875 1370.5602 1371.7577 1372.9083 1375.4344 1382.9457 1383.8612 1385.3168 1387.3273 1390.1798 1391.5629 1392.4547 1393.5638 1394.3420 1395.7352 1397.0741 1398.1329 1398.8969 1400.7195 1402.5508 1403.6631 1407.2289 1410.7687 1411.7717 1412.4025 1413.7531 1415.5807 1416.5509 1417.6246 1418.7306 1419.4539 1420.1559 1421.1342 1421.9913 1422.8665 1423.7020 1425.9493 1427.1515 1428.4490 1429.0841 1430.0243 1431.8527 1434.8483 1436.1760 1436.9138 1437.8707 1439.5657 1442.8479 1450.1022 1451.2184 1453.8065 1456.0328 1456.6864 1458.0870 1459.1053 1461.9120 1462.6119 1463.7512 1469.5785 1473.6619 1475.8344 1478.1866 1479.9750 1480.7377 1482.8094 1484.3290 1485.4197 1487.3420 1493.9686 1496.9908 1498.8871 1499.9709 1501.5465 1503.8168 1505.7375 1506.5231 1507.2571 1507.9613 1509.2472 1510.8177 1511.9337 1512.8951 1516.2877 1516.9982 1517.9640 1519.2213 1521.8727 1523.5814 1524.6912 1525.5077 1526.3093 1528.0574 1528.8844 1529.6288 1530.7858 1531.8386 1533.4905 1534.8173 1536.1672 1537.7214 1539.0460 1539.8561 1540.9690 1542.5066 1544.0828 1544.8269 1545.9760 1546.8141 1547.5980 1548.7726 1549.4471 1550.2883 1551.1202 1552.0406 1552.9171 1554.0577 1555.2815 1556.1970 1556.9130 1557.9539 1559.1941 1560.8824 1562.7125 1563.6962 1565.8517 1566.8927 1567.9371 1568.8998 1569.9613 1571.1643 1572.1046 1572.8573 1573.7242 1574.4230 1577.9452 1578.9706 1579.7214 1580.5770 1581.3318 1582.5018 1583.2159 1584.3450 1585.7789 1586.8810 1588.1760 1589.1420 1590.6589 1591.7211 1593.4823 1594.6254 1595.4083 1596.3741 1597.6932 1598.7032",
" 3.2418 2.2150 11.0869 2.2778 50.9633 2.2093 19.3287 12.4510 8.9364 3.3966 73.3816 35.4844 17.8207 12.0066 6.4694 15.7834 8.2228 6.0483 8.6328 2.2224 12.6325 17.8730 12.9276 3.4544 11.7616 142.6698 69.7587 11.4609 216.5886 1.8377 6.5047 48.8038 4.3386 46.1475 4.4074 18.6191 4.6289 20.0546 2.9302 11.5797 21.3002 15.2543 7.4326 6.0572 1.9788 6.9874 155.7842 10.7804 11.7532 24.5477 24.2512 9.8384 31.9294 10.7230 80.0561 21.8453 4.2641 7.5264 3.4045 1.9816 6.0726 5.6346 25.9069 18.8623 18.5661 45.0142 16.8058 2.2163 1.7374 25.7332 30.4077 8.3505 26.0232 27.2097 12.4612 2.6889 4.3828 3.8749 25.7056 4.8666 7.9613 26.5360 72.1348 46.1052 6.2061 38.5774 32.5843 121.5198 36.7320 9.0994 9.5700 13.7784 8.6465 3.4076 29.5869 10.2263 38.0570 222.2102 28.3271 36.8888 527.9606 559.1112 1000.0000 42.5538 29.9167 16.2195 9.4391 135.0116 10.7759 7.4709 4.8641 9.6174 8.8924 11.7112 9.1210 2.2504 14.3277 8.8646 2.4484 2.6109 10.5663 31.9595 14.9439 51.2389 9.4340 9.1117 3.9247 2.2127 11.9327 50.3476 40.0407 21.7258 28.2477 195.3547 56.9475 101.0778 18.8569 20.2152 9.4084 12.7033 15.9751 26.1827 25.2666 11.3724 12.1166 228.3339 51.6904 13.8419 19.1409 67.5237 7.0505 20.1022 11.5966 12.5294 29.2311 12.6644 89.0887 42.5493 22.1867 284.1091 75.3782 9.5436 17.6771 10.8152 7.7030 16.7860 15.3062 3.8434 8.9797 33.1646 20.8195 31.6203 42.3290 15.6282 32.7879 13.7429 5.5781 159.8926 49.8017 19.5154 10.0519 8.1359 49.1926 27.8555 12.2163 23.6995 9.8478 6.5212 27.3637 44.8395 12.2819 73.2868 79.3788 47.1691 41.8323 17.7027 47.3262 100.6576 30.6365 89.0225 111.0906 85.2993 47.1381 12.1153 16.9150 76.4411 126.5558 132.3647 17.5699 20.0839 49.8344 41.3531 89.9600 40.7703 4.1909 30.8658 17.8780 14.6302 3.6403 13.5900 26.9555 25.8994 55.4275 7.4319 8.8972 25.1711 10.7609 24.7685 43.4959 95.7611 12.8040 29.0010 32.5526 91.6369 78.5863 153.4670 99.6896 24.0892 46.4224 23.2663 59.5909 20.8479 44.3557 6.2475 21.2062 52.1075 36.3742 22.1843 4.5882 75.2949 8.3783 15.3799 46.0072 22.8688 113.2306 32.0690 18.1297 10.4917 115.5912 111.7756 401.1757 122.0876 279.1254 39.4676 62.1709 7.5180 4.9301 23.2444 25.8239 6.1557 76.0793 62.5210 49.6156 95.2091 36.9798 12.7502 16.5192 39.1498 56.7536 5.8498 34.9025 36.0609 13.3717 10.4189 19.5955 24.5496 11.9503 11.0001 25.1156 33.0185 26.1695 8.0101 25.6687 46.1801 8.8585 79.3093 60.3437 16.0549 128.9062 15.0835 7.2337 43.6132 3.9066 14.3446 15.2733 13.3906 15.3547 13.4817 4.1137 17.9837 37.4059 124.3921 82.3209 49.4677 37.0553 16.6742 10.0291 67.2750 132.8354 59.9224 39.5181 30.8779 21.0157 22.9907 13.9648 7.5204 30.9982 59.8321 82.4379 11.7083 5.0482 69.8900 17.8834 27.8587 27.7243 37.2471 9.1249 133.9667 81.9941 7.9074 10.7635 33.3638 51.3460 28.5408 120.0791 64.7641 130.6045 57.2454 43.0353 76.0876 47.7058 35.8746 93.3957 11.5280 86.3272 48.0687 17.4323 17.9122 32.9358 64.8450 65.4608 237.2285 63.2972 14.5888 12.9763 22.4495 26.9346 20.1092 22.2112 5.2457 26.2077 31.5904 26.9079 3.1633 7.7255 27.5440 55.5476 12.5317 12.2895 29.7237 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true, 2, 4, 0.9, "7", 0, false },
// 20090326_Yest_LysC_1x6ETD_longGrad_01.09832.09832.6.dta
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"6", "ETD", 695.04,
true, 2, 4, 0.9, "3 6", 0, false },
// 20090326_Yest_LysC_1x6ETD_longGrad_01.10231.10231.5.dta
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"5", "ETD", 771.98,
true, 2, 4, 0.9, "5", 0, false },
// 20090326_Yest_LysC_1x6ETD_longGrad_01.10590.10590.3.dta
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"3", "ETD", 754.26,
true, 2, 4, 0.9, "2 3 4 6", 0, false },
// 20090326_Yest_LysC_1x6ETD_longGrad_01.10944.10944.4.dta
{ "175.8720 199.8941 218.1583 245.2375 273.0284 274.2396 289.3082 346.2828 358.1471 359.0504 362.9637 385.9947 387.0605 387.6643 390.0204 403.3923 416.9887 422.3281 438.4811 449.2099 456.9319 458.2459 471.9123 473.2959 496.1605 510.5996 534.8668 558.6778 564.4798 586.2914 587.4955 593.1797 612.1970 642.2539 645.4006 673.3190 692.7047 693.7328 694.3719 707.2170 729.7064 736.3296 738.6448 774.5779 785.3604 786.3757 791.3216 792.3455 821.2388 822.4852 823.8489 824.7068 832.6044 859.9987 885.7700 895.0964 896.4106 897.1700 898.6160 899.4789 900.9644 901.8069 902.9141 904.2317 905.2639 906.5930 935.1630 936.8126 937.6146 938.2476 944.3350 949.3759 954.8591 974.3253 975.4271 976.2615 977.1982 994.7823 1010.4415 1018.3923 1019.4538 1021.3811 1028.0819 1033.3838 1039.5527 1040.4869 1041.1951 1042.4680 1049.5273 1058.4209 1069.6090 1090.3763 1104.6752 1111.2748 1121.3943 1131.6147 1132.6053 1146.3213 1147.4335 1153.2089 1155.8812 1164.2150 1165.4015 1166.3696 1170.2813 1175.3116 1176.0127 1176.8715 1178.0538 1179.4586 1180.1742 1180.9137 1182.0205 1183.0919 1185.4933 1186.2325 1187.3251 1188.1422 1189.1251 1190.2260 1191.2662 1192.4812 1193.5873 1194.2908 1195.0613 1195.8481 1196.9855 1198.0087 1198.7291 1207.3302 1211.6921 1223.9277 1224.6180 1233.6984 1235.6779 1241.8362 1251.8188 1257.3807 1259.4963 1262.5111 1263.4620 1264.1301 1264.8878 1267.9177 1273.4928 1275.4266 1277.7567 1279.6074 1282.1769 1283.6276 1284.6364 1290.4642 1293.4266 1295.2639 1296.6180 1302.2794 1307.9474 1311.6423 1313.4198 1314.0905 1315.3881 1316.1901 1316.9230 1317.6395 1319.8770 1321.4464 1322.1534 1323.1881 1324.1664 1325.4769 1328.3777 1329.6705 1330.3971 1331.5485 1333.1272 1334.5436 1335.4484 1336.4099 1337.3990 1340.6471 1341.3518 1341.9587 1342.8571 1344.1476 1344.7744 1345.5146 1346.7733 1348.1099 1348.9272 1351.2007 1356.2775 1358.0707 1359.5850 1363.6600 1369.3317 1375.6279 1377.6879 1378.3973 1381.5529 1382.1711 1387.8429 1396.8002 1397.4147 1401.4276 1404.5148 1405.6346 1407.8031 1409.7621 1418.9779 1425.5529 1430.6195 1435.7096 1437.9529 1444.8386 1446.1393 1447.4783 1453.4469 1454.5709 1457.5491 1458.9441 1464.5022 1465.4081 1469.3082 1469.9724 1470.9104 1472.9240 1477.8826 1482.6809 1489.5529 1490.4714 1492.0417 1492.9250 1493.9073 1494.7794 1501.0922 1505.6737 1506.8972 1507.7159 1510.3519 1511.5221 1514.2782 1516.4744 1518.1965 1519.8464 1522.2704 1525.4772 1529.8956 1531.4729 1534.4573 1540.1346 1546.6332 1552.2518 1556.7091 1564.0348 1564.7952 1565.6415 1566.2545 1567.6869 1568.7028 1569.5258 1578.6302 1582.7854 1594.2843 1596.6448 1599.3793 1600.3068 1601.5730 1602.5927 1604.0251 1615.4640 1616.6613 1619.0719 1621.8811 1623.5704 1626.0370 1629.8317 1634.1423 1634.9856 1636.9403 1638.3601 1639.5543 1646.2424 1650.5768 1656.0638 1657.2604 1658.0907 1660.0883 1661.8132 1662.5750 1664.4910 1671.9044 1673.8621 1674.5935 1675.6832 1676.7406 1679.4630 1680.6952 1682.0568 1683.6165 1689.6736 1692.4982 1698.9215 1699.9553 1702.7340 1703.9652 1704.8475 1706.7195 1707.3943 1708.2800 1709.0286 1713.8107 1715.9885 1717.3331 1718.0604 1720.2208 1722.3376 1724.1884 1726.0417 1726.9645 1728.1034 1728.9226 1730.5367 1731.3829 1732.3666 1733.3103 1734.3645 1735.3290 1736.6276 1738.5490 1740.6384 1741.9008 1743.9740 1744.8041 1745.9012 1747.2345 1748.1301 1749.0778 1750.0002 1750.9318 1754.7299 1755.8284 1756.8458 1758.7975 1761.0399 1761.9836 1763.1096 1764.1193 1765.1483 1765.9137 1766.7489 1767.9734 1769.0042 1769.8815 1770.6935 1771.5680 1772.3074 1773.7887 1774.8766 1775.6345 1776.3323 1777.7008 1778.6428 1779.3386 1780.2023 1781.1492 1781.9978 1783.4535 1784.4506 1785.1273 1786.0966 1787.0409 1788.2284 1789.2784 1790.3038 1791.4622 1792.3827 1793.1508 1793.9470 1794.7955 1795.7273 1796.4738 1797.2253 1798.2062 1799.4427 1800.9071 1801.6083 1802.4524 1803.4679 1805.7606 1808.3549 1809.5353 1815.8075 1818.6710 1821.8365 1830.9684 1832.8890 1840.4708 1851.7019 1867.7532 1869.0187 1871.7620 1873.1697 1878.4259 1886.9445 1890.1262 1892.5468 1893.3860 1895.0382 1896.6545 1898.0157 1900.5481 1906.9015 1910.6238 1911.7203 1913.1337 1916.8942 1917.8323 1921.5272 1933.0487 1933.7792 1934.9421 1949.1449 1949.8992 1950.8385 1952.0890 1953.9465 1956.6921 1961.7362 1967.0646 1974.6322 1982.1481 1986.6511 1987.3944 1996.0720",
" 4.3624 4.7879 20.4527 6.6807 35.8763 5.0918 15.6105 1.3454 3.6138 2.1448 3.7193 27.7317 15.6468 3.0271 2.8459 3.5915 2.9039 4.4288 8.2573 33.4606 22.5337 10.9575 3.8657 1.8491 2.2616 1.5618 1.5590 2.6759 36.8597 7.2591 13.4960 3.7699 6.0739 5.3025 5.4323 1.5584 13.8957 11.9132 8.8741 5.7557 3.9342 2.6969 7.6398 1.1519 1.1325 5.2826 6.6666 35.6866 4.2547 17.8581 4.8340 2.0095 4.3716 6.5766 9.4939 402.0601 464.8441 537.4277 17.9156 11.4710 6.2864 10.5367 10.8416 31.2116 20.9992 1.9120 1.9416 4.2069 16.4157 5.3653 5.5731 3.7154 2.7373 12.0522 22.7246 10.4559 7.8981 22.9325 5.0917 70.2356 15.1801 16.5597 6.3569 7.2440 97.9662 59.2950 4.9781 3.7180 6.7488 4.8467 4.8074 25.5973 0.7196 1.2403 20.9554 2.9501 6.9573 12.7672 6.1440 25.8016 3.8721 13.1331 24.5403 15.3066 8.4548 14.2019 97.2123 61.2889 10.7561 27.8591 261.0292 81.1214 33.4735 13.0577 55.6080 1.8582 3.8286 3.2263 98.7597 78.0330 29.2879 26.7894 61.2896 113.8111 471.9098 358.8193 69.3440 15.7886 11.8259 12.7191 3.5384 4.0754 2.6276 14.6821 9.7790 15.8430 2.7378 18.5379 13.0401 4.4782 2.5456 4.4677 15.8584 13.9536 6.7222 12.2559 8.2438 26.7612 20.6164 54.1877 21.4669 14.5228 3.0030 5.9903 3.1915 5.5731 8.8791 3.9608 42.3983 26.5532 32.7512 45.2916 22.6209 7.5070 26.7845 89.1145 17.6498 63.5447 23.8606 14.8505 63.5104 19.3959 1.2831 32.9884 32.3640 28.6556 36.8855 25.8593 53.3514 40.6725 70.8280 107.3617 291.0123 192.9853 203.6091 417.3050 45.1871 20.7725 10.4230 7.1783 14.1885 2.8451 9.7166 2.9932 3.7233 20.7696 1.9156 2.9814 8.0314 9.7279 5.3751 8.3862 20.9312 7.1718 16.5633 17.5793 5.9896 2.9916 5.4384 4.1460 3.5051 8.0391 7.0511 4.4688 8.4119 14.0447 2.2393 6.5569 23.8706 5.3554 1.4536 3.4873 15.1218 2.6706 6.1644 8.7950 16.1862 4.2813 6.6045 6.5178 13.1938 1.7797 22.7762 40.2348 5.9908 47.1946 33.6723 2.1450 33.1998 12.1067 9.6527 11.6886 23.3409 1.1411 6.8669 3.0980 1.1323 1.3458 2.9472 4.8933 40.1039 9.7925 4.2470 35.5044 18.2576 12.7848 6.3117 76.5752 48.8269 10.3323 12.9210 12.3009 7.7026 5.8583 11.2033 15.7370 12.5100 10.7524 6.1776 3.9357 2.9531 9.2800 4.9446 5.0280 12.8576 1.4519 16.9346 18.0947 7.4970 1.0260 2.1293 8.9426 5.8193 29.4846 18.4077 24.6667 16.0103 2.7393 9.7548 3.7904 1.5611 1.4558 6.3051 2.4478 10.7336 14.2377 1.7755 6.2844 23.8180 12.0611 9.3421 11.4608 7.1515 3.2196 12.6391 6.7725 67.7098 32.5935 21.0991 4.1655 11.3855 4.6931 16.1719 5.1260 10.0803 8.6224 8.5366 23.9460 25.0061 51.9124 32.0715 10.3749 18.8416 9.6547 13.8276 33.7576 76.0382 30.7797 1.3435 101.8303 28.4178 24.8342 12.7440 22.9802 118.5810 24.5601 61.0085 64.8762 8.8232 55.3785 26.0974 11.1268 0.6121 73.7481 72.0108 424.9133 349.1756 131.7968 47.4989 19.6911 28.8521 129.5987 344.8895 421.7938 209.4594 37.1212 12.8375 31.8070 21.4200 38.0732 31.5828 103.0884 126.7100 17.9557 32.8707 12.6995 159.1095 188.3956 161.5748 172.3210 4.0091 28.4575 170.2840 222.2034 531.8163 1000.0000 583.4736 747.9631 198.2331 81.7858 22.8003 28.8037 5.5438 19.4686 17.0368 6.0680 11.5053 19.6225 17.7406 2.8740 1.1310 3.1348 13.2612 7.4114 2.8418 7.8868 6.3045 3.4019 2.3112 16.0399 13.7013 5.9530 12.2208 15.6279 8.3215 2.3035 18.6413 24.7575 4.8850 2.3112 7.4741 3.9194 12.8287 4.8486 10.3892 19.0347 14.9629 6.1971 3.2175 3.5099 6.7257 9.0118 20.0309 5.3249 4.1317 1.3497 11.0168 6.1148 2.7018 10.4698 11.6874 4.3419 1.5923 3.3443",
"4", "ETD", 896.93,
true, 2, 4, 0.9, "4", 0, false },
// 20090326_Yest_LysC_1x6ETDsa_01.02755.02755.2.dta
{ "230.0981 286.1379 318.3454 356.3785 371.5393 373.5950 400.2392 401.3641 402.4094 427.4315 455.0078 456.1883 457.6418 471.3203 472.2448 473.3338 474.3383 483.2625 484.4883 516.1983 527.4332 530.3140 539.4369 548.9628 554.0997 557.0588 561.3072 572.1891 573.3624 574.4203 575.5069 580.4650 586.4937 617.1796 617.9493 618.8731 620.1948 621.2181 621.9984 622.8047 623.8954 625.2957 630.2192 632.0173 633.7305 635.7570 641.9611 653.3010 657.3339 659.5907 675.3161 676.1430 677.2904 678.5961 679.3595 703.5071 704.3304 705.3985 740.1729 762.3950 766.2808 768.6506 770.0381 798.4349 800.6177 808.5179 816.2749 817.4937 818.4566 819.4445 820.8203 822.4968 823.1750 824.3505 829.4699 830.1567 832.6044 834.6618 846.2754 850.5706 854.6957 857.3557 858.9043 859.8839 862.1486 873.2971 874.3799 875.4854 876.4969 878.7475 879.3759 885.4304 890.4575 903.4590 905.9922 912.6687 913.3745 914.5020 916.3308 922.7803 925.0191 925.7469 926.6190 927.3928 928.4533 929.5112 930.6172 933.9146 937.4092 943.1749 944.7322 947.3606 954.5606 956.4565 957.6349 958.7437 961.3524 963.2213 964.5411 966.5060 972.8018 973.5627 974.4982 975.5117 976.7676 979.9922 986.5786 991.7271 993.4317 1006.2110 1010.6760 1018.1799 1019.1472 1027.8459 1029.8701 1031.1293 1034.0077 1042.6014 1047.3507 1050.4709 1053.0702 1056.7209 1057.4386 1058.3582 1059.1672 1084.7484 1085.4883 1086.6018 1092.6569 1101.5668 1102.5316 1103.4456 1104.5449 1105.4836 1106.2820 1107.3219 1108.6346 1118.7115 1119.9362 1134.4797 1136.1908 1138.3112 1143.4336 1144.3865 1145.3591 1146.4233 1147.3323 1148.7775 1156.2939 1158.3121 1159.5941 1160.4716 1161.4147 1162.6970 1163.3986 1164.3463 1165.4460 1167.3688 1169.7459 1170.3529 1173.8286 1175.2434 1176.2880 1177.2156 1178.3756 1184.8765 1186.2137 1187.5798 1188.6298 1189.5321 1190.4587 1191.2911 1192.2899 1193.4386 1198.7231 1204.5912 1205.5559 1206.5072 1207.3990 1208.5984 1209.4135 1210.0560 1214.8812 1215.6157 1216.6219 1217.4187 1218.3597 1219.3088 1220.2905 1221.2997 1225.5035 1228.3008 1229.3121 1233.5978 1234.5568 1235.5013 1236.5106 1237.4996 1238.3781 1265.4860 1268.3812 1440.9069 1466.6534 1467.7113 1484.6107 1490.2760 1494.6941 1496.7672 1520.9896 1532.8058 1537.6378 1569.5238 1596.6863 1607.9568 1621.5748 1622.5538 1650.2029 1660.3529 1668.5236 1676.0067 1677.2543 1737.1874 1740.8645 1793.6110 1800.9139 1808.6078 1820.8539 1823.1715 1832.6832 1834.9177 1836.3197 1838.1199 1849.7692 1851.6238 1852.4869 1853.9988 1856.8741",
" 0.4833 2.8457 1.3471 1.5642 4.1266 2.0825 18.2947 11.9255 3.2442 1.8652 1.0598 1.7549 1.4362 23.5484 14.5760 2.9233 0.3836 0.7490 0.6133 1.0514 1.0303 0.9975 1.4244 1.7969 1.3435 1.2036 0.7670 22.5997 24.3054 3.8169 0.5100 0.6350 0.4580 1000.0000 950.0541 146.4767 20.2407 10.1327 5.6393 1.6020 2.0908 4.8558 0.7916 2.3856 1.5659 0.3025 1.3060 1.4838 0.6670 2.7304 4.8081 11.3607 15.2884 5.1882 1.5464 5.8153 1.3453 5.4665 0.6211 1.4106 0.5344 1.2328 0.7641 0.4056 0.7916 1.1898 51.8903 45.0533 20.9658 2.8625 0.6900 5.5034 1.1943 0.9176 0.7222 0.8172 1.0576 1.1637 2.8884 2.3396 1.5933 1.3111 1.4198 2.2153 1.3822 36.6191 93.2001 31.6534 13.9696 0.5607 1.0470 1.1894 1.3608 0.4800 1.2049 1.2550 0.9972 0.4859 3.2288 2.1349 4.6879 9.9833 3.0879 3.9000 9.7938 7.9775 3.2508 1.2384 0.2507 1.4634 0.8810 0.6898 2.2602 24.2051 10.3956 2.2402 1.0667 2.7753 1.0992 1.0642 23.1131 80.2114 41.9553 18.8793 6.8117 0.8456 0.8240 5.1849 2.9205 0.4809 2.4141 1.8661 0.9377 2.9857 0.4307 0.8422 0.9059 2.4583 2.0787 0.2538 1.9636 4.3802 13.6931 13.2065 3.3515 0.3303 4.0916 4.8061 1.1273 273.3655 164.5871 57.7409 117.6905 17.3177 16.4939 6.5438 1.7975 1.2035 0.6403 2.4150 1.9684 0.8133 8.3222 6.5229 3.3791 3.8109 0.6942 3.5036 0.2754 1.8501 23.3673 99.5213 47.5771 18.0218 8.4184 1.8678 4.3590 2.1376 0.7651 1.3611 2.3389 71.5708 39.1599 15.5463 5.5008 1.4616 0.7630 4.8375 22.6568 72.4867 18.4484 43.0253 10.7310 0.9463 2.4418 12.0548 48.5096 85.5242 32.0147 10.2352 0.3914 1.5637 2.8594 3.5130 47.4181 422.0222 241.4819 118.3296 40.2156 5.6453 3.3134 0.6608 2.7144 354.3168 331.3383 239.9229 102.3721 26.2857 5.2251 0.9337 1.4099 2.2105 2.6525 2.4697 0.6425 1.5885 1.0301 0.9003 2.7271 0.9299 0.4291 1.0306 1.2106 1.2834 1.1393 3.0377 1.8045 2.0633 3.3763 2.2776 2.2298 2.1149 0.7932 1.2733 0.9688 1.4401 1.2338 1.2547 2.6372 0.3283 2.3958 5.4447 2.5306 2.2378 0.3022 1.5756 3.1085",
"2", "CID ETD", 617.86,
true, 2, 4, 0.9, "2", 0, false },
// 20090326_Yest_LysC_1x6ETDsa_01.02929.02929.2.dta
{ "389.4117 391.0946 505.2968 507.3191 531.2183 532.9875 586.2795 604.4263 605.3598 606.4113 627.1395 632.1246 642.8731 647.7056 657.8644 661.1228 662.4505 663.5219 684.4991 691.8132 700.9722 756.3806 784.6460 789.4070 791.5776 804.7153 824.1043 825.2573 827.2163 828.6158 829.5567 831.2430 832.2522 833.7403 834.8653 835.9374 836.9997 838.7095 840.0015 841.4807 852.7488 855.3260 857.3301 862.5591 884.5059 888.2957 893.1559 916.4060 921.8802 924.5466 933.4266 937.3484 938.4031 945.7426 946.4650 948.7126 961.4505 962.6267 963.4643 964.3229 965.4019 972.7449 982.4905 990.2189 991.5987 992.4919 993.4343 994.4797 996.4581 1004.6815 1008.6563 1009.3945 1011.1580 1023.3934 1024.8807 1052.1252 1053.6049 1057.2513 1064.6522 1072.8944 1077.9215 1082.5858 1091.8741 1094.1873 1095.7383 1110.5525 1111.6389 1112.2892 1119.4299 1126.7136 1129.5619 1136.2286 1139.2841 1140.5375 1141.4402 1153.1908 1154.3090 1155.6510 1176.2434 1177.2328 1178.3448 1181.4806 1182.1593 1182.8680 1187.5962 1194.3029 1197.2499 1198.1327 1204.5625 1210.7902 1212.1400 1214.1775 1215.5211 1218.1316 1219.9628 1221.1005 1222.3605 1223.3898 1224.5499 1225.6085 1226.4681 1227.9926 1228.5979 1232.2542 1233.2992 1234.5721 1235.2050 1237.5599 1239.4896 1240.2415 1241.2290 1242.0975 1242.7695 1243.6515 1244.5927 1245.5897 1248.1522 1248.7697 1249.4774 1250.6180 1252.3149 1253.7596 1254.4711 1256.7651 1261.3907 1266.1443 1267.2919 1268.2922 1269.4253 1270.6189 1271.5963 1273.5363 1277.1300 1285.0336 1285.6952 1286.5616 1297.1799 1301.2589 1303.4088 1307.3865 1310.0802 1311.4427 1312.3468 1314.4532 1329.3843 1330.9202 1335.6158 1338.5448 1339.6599 1340.9244 1342.0405 1344.7380 1345.3879 1349.2100 1353.3885 1365.1899 1366.8412 1367.4452 1368.3197 1369.0911 1369.9567 1372.1359 1377.0958 1382.3802 1382.9803 1384.1898 1385.5289 1387.5792 1395.8666 1397.2480 1398.4102 1399.5603 1400.6278 1406.8954 1410.8093 1412.3290 1413.1520 1414.3805 1415.6887 1424.1570 1425.0261 1428.8671 1439.1027 1440.6417 1441.3064 1442.0126 1454.3318 1455.3502 1456.5426 1457.4420 1459.7175 1460.5052 1463.5647 1470.8596 1471.6796 1476.4039 1479.8065 1482.5315 1483.9215 1493.7325 1500.4481 1502.0992 1509.7078 1510.9183 1512.7770 1514.0159 1514.8826 1515.6151 1523.6542 1524.5192 1525.2487 1526.3709 1527.4846 1528.7477 1537.2732 1543.2845 1546.3744 1547.9034 1548.9309 1552.8575 1553.6243 1555.9164 1558.4528 1559.4818 1564.1635 1565.4012 1568.0790 1569.1183 1574.3885 1575.6483 1582.9139 1584.2750 1584.9357 1585.6139 1587.0966 1589.9462 1593.6754 1594.7550 1596.2111 1597.6212 1598.4812 1599.9320 1600.7953 1601.7797 1608.1990 1609.5865 1610.4445 1611.3497 1612.9202 1613.6732 1623.3538 1624.4572 1625.3722 1626.7540 1627.5168 1628.2701 1629.2654 1630.1409 1631.0465 1632.6423 1634.2019 1635.4436 1636.6576 1637.9016 1638.6970 1639.4714 1640.4979 1641.4641 1642.3527 1646.7335 1651.0729 1651.7736 1652.8461 1653.8489 1655.0579 1655.7216 1656.6390 1657.7958 1659.1790 1660.0687 1670.9275 1674.4968 1676.9290 1680.0575 1685.6888 1692.5092 1746.4464 1792.5345 1795.4675 1849.9757 1859.6594 1887.2311 1893.0343 1907.1237 1951.7926 1968.7068 1976.0979 1993.9811",
" 0.4432 0.4417 0.9354 0.8766 0.1712 0.3226 0.5044 9.6652 44.2951 11.0255 0.3226 0.1435 0.5594 0.6825 0.3529 0.2423 20.8132 5.4826 0.7176 0.6450 0.2833 0.1577 0.5876 0.3551 0.7929 1.5588 5.9055 7.9331 94.5543 1000.0000 279.5447 13.4164 16.5519 4.1069 4.3171 1.4572 0.8147 0.5594 0.5766 0.3814 0.5656 0.1724 0.5781 2.1148 0.1717 0.3526 0.1161 0.6280 0.3660 0.4753 0.3448 2.2703 0.3503 0.6154 0.5865 1.0615 0.5179 2.1165 1.1192 1.8186 0.9755 0.9463 0.3675 2.6630 1.6269 4.0809 31.7227 12.0026 1.5629 0.6499 1.2754 0.8833 0.7261 0.1851 0.1983 5.4962 5.1440 0.3706 0.4881 0.6551 1.5435 0.6472 1.7838 0.6593 0.7380 2.0398 0.6327 1.2175 1.7458 0.5819 0.2884 0.2446 21.3980 19.5155 2.7173 2.2491 4.5808 1.1293 0.2402 2.2120 0.4669 2.6793 0.9654 0.7541 0.1891 0.1845 0.4222 2.3650 1.8310 1.2977 3.1053 1.1177 2.5762 0.9639 3.7044 0.1880 1.2117 2.3801 0.5720 2.9481 3.3816 2.9527 0.2321 1.7355 3.1817 1.7169 1.0149 1.3746 17.7523 20.2252 27.3089 4.6224 21.3270 0.7230 2.2827 1.7491 1.5890 0.9138 0.7536 0.9966 0.8261 0.4897 0.2551 0.7031 0.2696 15.5479 15.3047 38.6617 59.0178 15.4684 2.6112 0.4600 0.1848 0.3089 1.4164 0.1486 1.5678 0.4534 1.0769 0.4082 0.6693 1.3501 1.3779 0.2397 0.5309 1.0835 0.1988 1.7497 0.8761 2.4669 3.7735 0.1852 2.0049 1.8926 0.4897 0.1716 24.5692 52.9824 23.6798 2.4613 0.7268 0.9052 0.9184 2.1461 3.2504 2.5592 0.4701 0.7751 0.1299 43.3387 43.6989 5.6293 0.9027 0.2285 0.7651 0.9710 2.5743 2.5314 1.0250 0.5931 0.4779 0.1987 1.1296 2.4663 0.1482 0.3540 10.8254 18.9384 6.9893 2.5497 0.9191 0.7696 0.2815 0.8776 1.5641 0.8658 0.5190 1.4253 0.1582 2.3857 0.2170 1.0275 1.3075 0.4332 0.9517 0.9760 0.6412 0.2401 3.2072 2.0572 3.5485 49.1692 56.2148 13.3726 0.2985 1.6213 0.8056 0.9215 0.2296 0.7948 0.1711 1.0435 0.7248 1.0573 0.7018 0.4461 0.6351 0.1712 0.1220 0.8497 0.6124 3.0896 3.0315 2.7034 0.7005 0.5733 4.2601 2.0835 4.6959 4.6664 0.8142 3.0912 3.7012 2.1484 0.2718 6.9363 8.1365 5.7538 2.7637 5.9932 2.9869 5.4791 7.3112 34.1085 29.4706 101.2335 66.5634 19.2596 0.5331 2.4087 1.1253 0.5604 10.6444 6.6425 11.4832 118.5447 94.5447 54.5129 0.4179 1.3111 0.6019 4.5231 10.5781 5.7964 30.3947 198.2271 336.4221 387.8374 4.3948 1.2012 0.2840 1.2967 0.6841 0.7698 0.6992 0.9044 0.1992 0.4794 0.4203 0.2556 0.9895 0.2512 0.6975 0.1596 0.2560 0.3940 0.4488 0.6522",
"2", "CID ETD", 828.69,
true, 2, 4, 0.9, "2", 0, false },
// 20090326_Yest_LysC_1x6ETDsa_01.03022.03022.3.dta
{ "174.1554 179.0752 188.1227 189.3757 199.0582 204.2504 205.0559 218.2308 230.1408 231.3153 244.1837 246.2132 259.3337 260.2889 261.8342 277.0529 278.3394 302.2882 303.2218 304.1876 305.0680 319.1481 321.0120 322.0627 325.8947 332.1807 333.9844 337.2158 338.3555 339.0264 343.1706 344.0677 359.2288 360.6847 367.9915 378.2617 379.3112 389.2911 405.3777 406.0213 407.3484 416.2676 431.4978 432.1053 432.7890 433.4138 434.3278 437.5497 440.1097 450.2363 451.2313 452.2657 471.0859 472.1441 473.2143 474.2384 476.4431 481.1189 487.2791 488.3115 489.4159 495.2060 496.0844 500.8728 502.1552 506.3493 508.9581 514.4097 515.2046 515.8235 516.4713 517.3395 518.2429 519.0676 519.7510 520.9240 522.0898 522.8770 525.3414 526.3989 527.1591 527.9026 531.2535 533.2774 534.0975 535.9919 538.3132 539.1142 541.3626 542.7073 549.4869 550.2532 553.2217 565.2968 566.1797 566.8476 568.3304 569.6433 570.2741 571.2880 572.3028 573.0214 586.6914 589.3284 597.0137 598.1807 600.0079 604.0874 610.3766 612.4822 613.3114 619.8691 622.3531 625.0349 625.8797 629.3589 630.4100 632.1529 634.1899 635.3845 640.3384 645.5893 648.1205 652.3812 655.3437 656.3964 657.2783 658.4047 659.1335 669.4590 670.4255 671.4442 673.9225 676.9805 678.3733 679.5092 682.0251 683.4218 684.3719 685.2919 686.7169 687.3264 697.1274 698.0479 700.1506 703.7377 704.9965 707.8172 708.5850 709.8153 711.1500 712.8489 713.4771 714.4347 726.3566 727.7513 728.9944 733.5585 735.3016 736.4961 737.6189 738.2994 739.2595 740.4065 741.9040 743.1981 744.1530 745.2916 746.5226 748.9809 750.2281 750.9960 752.3406 752.9756 754.3780 755.5276 756.3692 758.2634 759.0110 759.7686 761.7732 762.9434 764.4741 765.3917 766.6286 767.4312 770.1957 771.1882 772.7053 773.5267 774.7447 776.6511 777.8210 778.7165 779.6204 780.7280 782.1320 782.9822 784.2060 785.6016 786.4901 787.9463 790.5060 792.1089 798.3909 800.2761 801.1783 807.3977 808.4180 809.3495 811.3911 815.3892 816.1534 823.2515 828.4472 835.0657 841.3511 845.4922 847.7346 857.4641 858.6213 861.3310 862.4926 863.5303 867.1469 868.1398 869.3214 871.2722 873.0120 876.2525 877.3261 883.4003 884.2711 886.6406 892.3677 893.9593 897.2706 898.3701 899.4016 900.1539 901.5656 902.4991 903.3836 904.6151 913.5021 915.0329 916.4500 917.8973 924.1539 925.5574 932.6861 933.3383 934.5273 935.4116 937.0532 937.8554 938.4962 940.7910 943.3398 948.5141 949.4937 950.4376 951.5229 957.2259 962.9388 963.7307 966.1238 968.4544 969.2480 969.8521 970.5481 971.1883 972.3713 973.9487 975.5293 976.4604 977.3992 978.0324 980.2961 981.3935 982.3759 984.0764 985.4116 987.2023 988.3969 992.0993 996.1435 997.1547 998.5941 999.2305 1000.3836 1001.2307 1002.1909 1003.0289 1004.7115 1009.8257 1010.6499 1011.4964 1012.4798 1013.3533 1014.4931 1015.3984 1016.2422 1018.9663 1020.0115 1021.2588 1022.4805 1023.6997 1026.5995 1027.5355 1028.6578 1030.4266 1031.3927 1032.4086 1033.5220 1036.5186 1037.5435 1038.3613 1040.8837 1043.6375 1047.5848 1049.6929 1053.3673 1056.1361 1057.4950 1058.4175 1059.7382 1061.5444 1062.6033 1069.4982 1070.5929 1074.5464 1075.5112 1076.5323 1094.0470 1094.7539 1095.4060 1096.3177 1097.1804 1098.6792 1106.3046 1111.6324 1112.7260 1113.5006 1114.6757 1115.6527 1116.7783 1120.6261 1127.2771 1128.2255 1130.9427 1142.5581 1149.3495 1150.4750 1156.3373 1158.3846 1159.3934 1166.5638 1167.3893 1168.3226 1179.4652 1181.1132 1182.8070 1184.4824 1185.6229 1186.8967 1188.7745 1198.0908 1202.0013 1202.7391 1203.6868 1204.6486 1207.7235 1208.3269 1209.3125 1210.6682 1222.6799 1224.0740 1224.9460 1225.7700 1226.5751 1232.3053 1233.6705 1240.3016 1242.0094 1242.6102 1243.5892 1244.6050 1245.5419 1255.7289 1257.0131 1258.3273 1263.4673 1265.6155 1270.8903 1271.6210 1272.5895 1274.6886 1277.0499 1278.8348 1281.0328 1283.3326 1298.9988 1300.7955 1312.8987 1313.9017 1315.6721 1316.6818 1317.7777 1327.3593 1328.6724 1334.4410 1350.9503 1354.4154 1355.7457 1356.7155 1357.5637 1358.3634 1359.5591 1360.3795 1370.4689 1371.5935 1372.5089 1373.5098 1374.3971 1382.8084 1384.6149 1385.2179 1385.9840 1387.7052 1388.7964 1398.0221 1398.7335 1399.5337 1400.5376 1401.2437 1403.0814 1405.5397 1406.5472 1414.0992 1414.7181 1415.6832 1416.5590 1417.3118 1439.9700 1440.9714 1441.7449 1444.8362 1446.7238 1452.5648 1455.9109 1457.6229 1458.2463 1458.9991 1464.7961 1467.6711 1468.9851 1469.7860 1471.3777 1472.6039 1473.4760 1474.5516 1475.6071 1476.4310 1481.3157 1484.0294 1484.7820 1485.6501 1486.7737 1487.8479 1488.8738 1494.5118 1495.4846 1496.9874 1498.2531 1499.5580 1500.6381 1501.6008 1502.8416 1503.5187 1510.0199 1510.7570 1511.7748 1512.9452 1513.8280 1514.9672 1516.0631 1516.9602 1518.3619 1519.9796 1526.1310 1527.5311 1528.7311 1529.7216 1530.7430 1531.9368 1540.5118 1541.5272 1542.5696 1543.8453 1544.6794 1545.3503 1545.9773 1546.7645 1547.4601 1548.0663 1549.9073 1559.0773",
" 30.7727 2.0161 1.6459 4.3806 1.1425 1.1789 0.8878 2.6694 66.7722 5.0787 2.6722 3.9851 1.1518 1.2032 2.4317 4.6574 1.6702 4.2097 117.4776 12.4575 1.2703 3.0528 27.1081 3.9674 3.6453 2.3061 2.1601 59.6653 11.9821 3.2825 75.5054 8.0337 8.7827 1.9702 1.3510 41.6213 2.1465 6.2814 3.5642 12.8342 4.9883 1.0159 8.8457 50.0453 1.3800 2.6002 5.8939 1.5987 0.9524 305.1002 51.2715 13.4841 484.2204 127.2207 19.2103 1.3571 4.1935 5.1572 257.3338 93.9001 17.8799 9.0634 2.8279 1.2680 2.7964 2.5447 2.0365 158.8841 299.0704 481.5560 115.0965 5.6347 6.5330 9.8330 1.4780 8.6310 6.5452 0.5629 35.5242 9.4683 3.4381 3.4979 3.0431 19.5555 9.6309 5.5580 6.4886 5.0219 4.3135 3.9848 11.5080 0.9534 4.7663 98.4411 20.8500 0.3967 2.5985 19.5768 238.1391 75.5913 5.2974 1.8430 4.0059 4.8391 8.7758 5.8762 5.8455 2.2052 2.9844 21.6526 13.9778 3.7561 2.6716 11.6179 7.8719 4.0101 1.2784 25.2776 1.1432 8.4523 3.6400 3.2014 2.6722 2.8581 3.0325 4.6598 1.9732 9.7426 2.5893 49.3025 26.8525 6.6824 2.0560 4.3248 45.3667 19.9832 1.5250 10.0611 2.7264 3.5644 18.5327 6.7304 2.1628 2.2221 5.9178 1.7232 0.8251 270.8201 295.9683 3.7999 8.2268 4.1318 9.0103 6.8250 3.9068 2.2854 8.9261 1.9069 1.4708 39.8080 44.8511 159.0369 70.2632 11.9191 3.6196 181.3270 26.1012 43.0580 11.7856 8.9266 130.4149 133.3700 61.0688 1.7780 76.7575 51.7504 23.3879 39.1915 31.7174 6.8720 4.4801 96.5574 1000.0000 312.7447 24.9426 6.9890 75.4365 43.6599 953.2108 402.4480 19.2552 5.4729 4.6419 4.7435 3.5571 12.3355 2.4764 12.4966 16.7230 2.0993 1.5892 4.2731 4.1348 1.2068 2.8595 18.4958 2.6202 269.7065 67.5150 31.2379 1.7309 2.6001 1.1432 2.4499 6.6494 2.0343 6.2935 1.6530 3.9444 12.9029 4.0644 2.9379 3.9357 3.5597 60.0388 12.8828 8.2587 2.3077 5.8863 58.8523 39.2800 4.3824 1.4790 2.0320 7.5404 8.8032 2.6946 18.7148 12.3221 6.6297 118.5322 33.3893 1.4592 3.6276 8.6612 8.8691 3.9989 25.9733 0.7611 4.5409 2.1792 11.1640 9.2868 5.3895 1.2807 3.0070 3.0537 10.7582 0.9533 8.0324 14.9159 10.3385 5.3296 3.6935 11.8476 6.1669 5.0133 32.8007 1.6640 3.4646 1.2114 7.0836 22.4836 15.3114 222.6936 130.4593 56.0358 2.1928 93.1751 51.1742 22.4876 2.4862 2.8197 10.0822 2.3525 7.5709 3.0341 6.7221 8.6199 2.8012 5.3345 4.4545 20.9498 7.7847 3.4295 11.7081 7.0559 12.4439 50.6903 13.2968 61.2776 29.6710 3.4264 0.5693 54.4382 25.1104 1.1427 4.3269 9.3992 24.5318 39.7347 473.4945 213.1830 67.0806 8.3608 7.5046 4.5102 2.8610 2.1589 1.2126 1.5994 3.1353 4.7299 1.4756 7.6072 3.3712 3.5634 0.7592 1.0165 5.8512 2.4799 503.8126 292.1578 59.3837 11.2216 21.5553 313.6450 154.7770 60.7759 1.1587 2.4143 27.2744 18.1139 43.7092 42.0509 10.8123 1.5881 3.6201 1.6662 1.3973 2.1608 0.4417 1.1521 5.8088 2.7345 13.5170 4.7015 9.1603 6.5711 9.4365 7.4895 5.1638 3.7094 9.7980 3.5850 1.9021 12.9247 0.6993 21.0758 59.9580 74.1291 12.3582 7.6579 85.4680 50.8627 18.1032 1.7348 7.7953 14.2360 6.4149 5.0288 11.9227 0.8295 7.1470 12.9598 76.9328 65.2442 23.9005 2.3542 4.8173 3.6250 3.2443 11.6651 6.1660 11.6351 8.2687 24.0939 2.5337 0.9496 1.6613 5.7392 3.6960 10.9175 7.2121 7.2563 6.2668 61.5208 76.7468 8.1182 2.2901 2.0347 5.9157 6.3640 24.8738 27.1733 25.1642 12.6795 12.6037 9.9568 4.0782 97.9387 238.7174 126.1478 80.0853 18.7889 3.4394 3.3667 4.1946 1.1294 9.1245 4.7423 22.6290 43.2759 27.8529 12.3748 9.5206 3.0884 2.8751 5.0830 85.2423 221.9227 323.0743 101.9702 47.9052 0.9774 3.6228 5.1394 4.5138 0.8336 2.7239 6.8520 16.2821 1.1911 2.1605 1.6688 2.2945 11.0464 11.9652 23.7036 23.3097 23.9616 28.4958 2.7745 3.5857 1.5495 27.6622 48.3842 93.3411 86.9475 38.9364 13.8767 7.2797 5.9672 2.1445 18.0167 45.0836 137.9359 62.3037 39.9054 9.9711 13.6787 23.5004 73.1363 26.9701 34.7489 1.5825 21.2115 13.4220 4.8053 1.9705 8.0361 205.9319 775.8333 524.7843 204.9251 12.5449 2.0510 2.0342 10.6749 162.8668 214.5419 183.2698 124.4973 114.2632 13.9038 50.7772 1.5754 2.8177",
"3", "CID ETD", 515.67,
true, 2, 4, 0.9, "3", 0, false },
// 20090326_Yest_LysC_1x6ETDsa_01.03090.03090.4.dta
{ "243.7879 248.2352 256.2038 260.0671 260.8535 261.9995 275.7320 290.2630 303.2579 324.1052 331.1282 332.3542 340.1091 349.3828 392.1447 402.2183 403.2556 404.0996 405.1668 406.0318 418.1470 418.9594 420.7508 431.1273 432.2661 470.3546 475.0428 485.4223 487.2188 517.3171 518.4039 519.0720 520.1177 521.3829 530.0964 531.0302 532.0327 533.2005 534.2474 536.0812 543.2462 547.2946 548.3525 559.3591 562.9785 566.3115 591.8767 600.1329 602.4547 604.0406 625.2937 626.4370 634.4691 635.4151 645.2241 646.2679 650.5569 654.5934 664.5505 665.5209 666.2430 666.9123 667.6990 668.6552 669.8634 673.0308 675.1030 679.1826 682.6284 687.2708 688.2209 689.3478 700.4522 701.2593 702.0752 715.2581 716.0817 717.2546 723.1075 728.2315 747.5339 748.2724 750.2634 755.8646 762.2759 769.3102 770.0140 772.0799 774.6414 778.6964 779.3589 800.2402 801.3123 802.7204 803.6292 806.2991 809.4399 815.0102 816.4662 817.3740 818.2971 819.5718 823.5381 824.3093 827.9058 829.3743 831.2183 837.5764 842.1263 843.3616 844.1660 844.8753 845.6047 846.7016 848.9698 852.7267 856.3286 859.3588 860.1613 863.6732 864.4836 868.1258 869.7119 871.5098 872.4384 873.0388 873.9880 875.3660 876.2717 877.9868 879.1215 881.7221 882.9334 884.0421 886.0036 887.2063 888.0679 889.4487 890.5137 891.7407 893.3141 896.2202 897.0464 900.6588 902.3458 903.5149 904.9387 905.5971 908.9622 909.7800 910.5516 912.8056 915.3342 918.0927 922.3116 924.2397 926.3204 928.4907 929.4748 931.4737 932.1279 932.9814 935.2791 936.5615 939.3074 941.0369 944.0950 944.9709 950.6240 953.5076 955.1049 957.3259 958.0078 958.6191 959.3874 960.2178 961.4774 968.2621 969.0814 970.3516 971.2019 972.6970 973.8386 974.9577 975.7839 976.6500 977.2662 978.0444 979.8441 980.4866 981.5150 983.2332 983.9152 984.5562 985.8335 987.9278 989.2733 990.5781 991.6534 992.2967 994.0283 995.1682 996.0893 996.7576 997.6959 998.7651 1000.0078 1001.1967 1002.4177 1003.2166 1004.1922 1005.6064 1006.3274 1008.5909 1014.5851 1015.5349 1016.4651 1017.0720 1020.1202 1021.8987 1023.5038 1028.3291 1037.6019 1043.4714 1044.4396 1046.3817 1050.5145 1053.8496 1054.4580 1055.6554 1060.5215 1064.1461 1065.7567 1066.6307 1067.9528 1068.8159 1071.6482 1072.4299 1073.6187 1075.8084 1078.6600 1080.1945 1082.4708 1083.6788 1085.0514 1085.7885 1086.6343 1087.7355 1088.8904 1090.5883 1091.8010 1093.0393 1094.9630 1098.5443 1100.2257 1103.1823 1105.4001 1106.2609 1108.2299 1109.0792 1111.3062 1112.1854 1115.1538 1119.3478 1121.1239 1122.1865 1126.6741 1128.5758 1129.3092 1130.2064 1131.1403 1132.1752 1133.1498 1134.8640 1136.5469 1137.8358 1139.6202 1140.4686 1142.4139 1144.0797 1145.3140 1146.2294 1146.8634 1148.9181 1149.6946 1151.3239 1152.7325 1156.8146 1157.7513 1158.5095 1159.2571 1161.7758 1162.9086 1165.7037 1166.8081 1170.6285 1173.0693 1174.6534 1175.6210 1176.5850 1178.1290 1179.8569 1180.7069 1182.9113 1183.5262 1184.5698 1187.1746 1188.8331 1194.1100 1195.0675 1196.4001 1197.1163 1198.5291 1199.5568 1200.5071 1201.4010 1202.3007 1203.1454 1203.7914 1204.9648 1205.6096 1207.7416 1208.7045 1209.6604 1211.3644 1212.3815 1214.2264 1215.3739 1216.5845 1218.3002 1236.0392 1237.8418 1239.5880 1240.3123 1243.9308 1244.8210 1245.7513 1246.8600 1248.2845 1252.9122 1255.3536 1256.6062 1257.5916 1258.2028 1259.1376 1259.7753 1261.5348 1262.6210 1263.3873 1264.7200 1265.6898 1266.5570 1267.4847 1268.2734 1268.9828 1269.6935 1270.5500 1271.6449 1272.3439 1273.3456 1274.0927 1275.4904 1276.1138 1276.8590 1281.9656 1283.2112 1284.5497 1285.7233 1286.5983 1287.5159 1288.8540 1290.6437 1292.5269 1293.1344 1294.3699 1295.1715 1296.9884 1298.2716 1299.4836 1300.2164 1301.3239 1302.3589 1303.3157 1304.2849 1304.9520 1306.1122 1306.9321 1308.2411 1309.1156 1310.1351 1311.0634 1312.0157 1312.7286 1313.4656 1314.6344 1315.7052 1316.8828 1317.8702 1318.6637 1319.6012 1320.5795 1321.5009 1322.3763 1323.2101 1324.1195 1325.1630 1326.0287 1327.5521 1328.6740 1329.5428 1330.4265 1331.3120 1332.1520 1332.8768 1333.6855 1334.6652 1336.0970 1337.1306 1338.5605 1341.4021 1342.0756 1342.7965 1345.4364 1347.1927 1348.1262 1349.5397 1352.6696 1354.5559 1356.7841 1368.4066 1369.6239 1373.8602 1374.4603 1375.4882 1380.6715 1383.9158 1386.2748 1390.6932 1392.5404 1393.6093 1394.6329 1395.7740 1397.7992 1398.6327 1399.6852 1400.6708 1401.7643 1402.6301 1403.5635 1405.9886 1415.6130 1421.7067 1425.9807 1433.7421 1436.1149 1453.0121 1458.2045 1458.8499 1463.9680 1467.4247 1475.7245 1476.9900 1481.4274 1487.9906 1490.0920 1497.4567 1507.5260 1508.8215 1510.6302 1514.5507 1521.4270 1529.1095 1532.1146 1532.7543 1533.8010 1535.5734 1536.7006 1538.9001 1539.7325 1541.3253 1545.6788 1555.6199 1556.8606 1557.7072 1558.4188 1562.3300 1564.2053 1565.2517 1566.3585 1568.6472 1570.0729 1570.9081 1574.8679 1576.5817 1577.8307 1578.7906 1579.9139 1580.7203 1585.5433 1588.2838 1588.9833 1590.9456 1594.6622 1595.4481 1596.4623 1600.3292 1601.5031 1602.5115 1608.5905 1611.9725 1613.0826 1615.1105 1616.5769 1629.3666 1634.1407 1635.8585 1641.7272 1642.5457 1648.6711 1651.9296 1652.9420 1655.5812 1656.7283 1659.8629 1660.8605 1661.6638 1662.3485 1663.2076 1664.7709 1665.5188 1671.5364 1672.9659 1673.9637 1674.6150 1675.7322 1678.1320 1680.3798 1683.6414 1688.7131 1689.8280 1693.2284 1694.5199 1695.3002 1695.9480 1696.5748 1703.6605 1704.6127 1705.6389 1706.7621 1707.8983 1708.5499 1710.3943 1711.4486 1720.8822 1727.2303 1727.8524 1737.8192 1739.3956 1746.6827 1758.8782 1764.5946 1775.1521 1776.0402 1784.8909 1786.1140 1786.9799 1787.7216 1788.8445 1800.1788 1800.9778 1801.8905 1803.6886 1806.7655 1807.7987 1808.5040 1809.6721 1817.1617 1818.5787 1819.2245 1820.5875 1821.6638 1823.6163 1824.9684 1830.0878 1832.4257 1844.2258 1846.2727 1848.7760 1850.9319 1852.9744 1857.5016 1860.8910 1861.9016 1862.9977 1864.8854 1865.8596 1867.2062 1867.9637 1869.0101 1877.6544 1882.0580 1901.7526 1903.9530 1904.9755 1907.1428 1908.0741 1909.6555 1910.3221 1912.5148 1914.8358 1916.1473 1917.4291 1918.5476 1931.0032 1931.8480 1933.0316 1934.2292 1936.1769 1937.0603 1938.1121 1939.8079 1940.8578 1946.8407 1950.1467 1950.9208 1952.0140 1953.0594 1955.9314 1957.8478 1961.9181 1963.7831 1964.6874 1965.3129 1966.2650 1967.3536 1968.3961 1969.2345 1971.4152 1974.0541 1975.0831 1976.0770 1977.0219 1978.4110 1979.8290 1980.8768 1981.8845 1983.1393 1990.7211 1992.0797 1992.8196 1994.0579 1995.0470 1995.8445 1997.1169 1998.4944 1999.1747 1999.9548",
" 2.5076 18.9266 3.2094 49.4415 11.1240 3.1239 4.4428 2.3743 8.4930 1.5319 116.0403 9.2358 5.1740 1.9491 8.2785 250.2189 90.3265 9.7607 10.4975 3.3480 29.8301 6.2930 5.4928 33.4564 3.1056 3.4949 7.2611 11.4222 8.1265 3.9918 11.0943 111.8997 80.7320 12.8881 1.6924 163.0821 59.2097 11.5111 13.1041 11.4829 43.7376 18.5996 24.1879 9.4563 6.9902 5.1199 1.6691 4.4790 8.0981 2.0882 5.3213 19.1654 47.6864 38.9337 8.3869 9.7502 8.0166 6.9817 510.2017 712.8604 490.7755 237.6616 47.8276 21.1665 5.7600 3.7721 8.7153 5.3138 9.1014 39.9138 31.6539 17.3705 268.0664 14.8031 8.1302 4.1933 4.0638 10.3567 1.5317 3.7257 46.7505 42.0271 2.6775 16.5575 3.2252 18.1619 18.9057 18.8581 6.5679 8.4362 4.1945 60.4761 52.8047 9.8821 11.6152 4.3330 7.1869 2.6757 43.8517 21.5576 7.9495 1.9516 5.8711 6.4767 16.3193 10.0589 2.5057 5.7654 6.8518 14.8569 77.5502 58.4654 8.8919 3.6298 88.5366 7.0855 53.4351 1.3915 21.5080 8.2630 4.0534 25.5232 14.2767 1.9576 197.6710 250.7894 78.0244 2.9596 50.7061 170.0106 8.1694 272.8869 253.9160 4.1857 87.1401 1000.0000 526.3197 64.7075 39.7636 17.3089 10.2896 7.5661 5.1657 26.6056 9.5840 10.7909 43.7524 3.4637 50.6477 24.6092 3.4639 29.0624 2.2321 23.3793 7.1294 15.3133 6.0014 4.9342 1.9994 33.9224 38.0253 32.7196 14.3473 10.4929 4.2926 27.0133 17.0891 23.0027 6.4361 8.6253 9.2514 171.9624 47.5352 125.9794 10.9860 1.5289 11.1903 60.2448 34.3771 22.3051 4.1909 10.1036 24.5529 14.4163 20.5782 5.9393 10.2954 9.0187 7.4659 2.3401 18.8896 33.2652 35.2743 10.2916 8.9569 128.8345 195.4695 162.2259 11.3918 7.8248 17.0745 66.5099 148.9855 181.8809 570.1615 436.6480 65.4046 25.1590 6.1581 10.6282 1.6718 16.7032 4.1507 3.4973 318.0643 97.9090 18.1858 12.7225 10.9274 1.3910 5.0489 6.4388 18.6934 45.5914 15.3617 5.3042 13.4612 39.2124 48.8572 4.8387 9.8630 8.3484 205.8090 49.0299 29.8948 6.5187 193.9734 189.5334 72.9852 1.1134 8.7717 32.6508 34.8928 24.1992 61.1739 150.9486 97.6246 13.0581 16.9272 5.7557 5.0259 14.8936 27.8568 13.4189 2.7282 11.4069 29.6101 16.0605 82.8358 13.4283 19.5077 1.8127 8.5283 6.3117 7.5451 9.5664 1.6779 183.3642 98.0382 415.0550 146.1843 7.2957 7.4197 6.4443 92.8868 27.0742 3.0738 29.7548 13.9411 10.3046 19.0847 2.6452 2.3885 12.5378 3.9204 18.8801 10.4848 67.6086 118.3790 23.9461 9.1204 18.1228 8.4828 234.8195 89.1072 5.8637 6.2577 15.8360 8.9748 4.0529 14.9671 20.9793 8.3787 39.5979 68.9838 60.0038 3.7880 27.3046 49.5608 2.2327 11.6102 5.1699 6.6042 38.9037 79.8768 362.8020 135.8894 28.7132 17.5083 3.9135 15.2511 223.2500 182.6142 1.9003 3.6386 17.5666 6.2038 44.5620 10.5063 6.2867 26.5601 18.6813 9.6625 6.6326 64.7087 107.9688 29.7563 16.6371 32.8420 8.0484 29.7604 8.0878 62.2472 34.1126 13.3664 14.8972 303.8790 64.7862 50.1557 28.0513 150.3060 244.6863 75.4416 56.2096 43.2100 84.1846 79.0920 140.3058 249.1291 129.4778 108.6126 11.4286 18.1975 4.0765 37.5395 32.7084 5.1724 61.5775 2.5167 106.5414 48.5900 5.5421 38.9133 4.8854 162.9593 91.7801 21.3603 7.4532 51.1259 87.4694 324.2788 481.0876 242.3429 89.6649 8.6949 22.5628 42.8109 395.4991 906.8211 351.9747 45.2140 42.2932 131.3575 143.6703 279.8663 101.1041 108.7031 64.1748 14.4714 14.8446 59.5402 132.8098 542.4203 605.4359 138.1729 59.9986 7.7087 46.8506 184.1397 169.4386 209.7629 580.2321 303.5908 383.0007 38.1204 5.1781 14.4704 2.6467 10.4877 3.2835 4.7570 6.5749 6.1762 2.6568 11.5992 14.8157 13.4205 20.5046 3.3428 19.7544 6.5771 7.0176 7.4121 6.2113 10.0306 6.3449 2.6622 4.4946 66.9666 101.4519 5.9236 9.2178 8.6639 11.3079 32.9729 149.7118 115.2870 89.5708 1.9438 6.1423 10.6356 11.0249 11.3324 5.1689 12.6315 12.0286 13.7912 12.4758 5.8607 14.9925 10.4446 1.3918 6.5768 10.0995 2.0937 7.2864 2.0943 2.8438 5.2996 16.6985 3.6360 9.9587 2.7950 5.1792 6.5680 9.0599 2.3702 7.8762 2.4463 17.1443 4.7590 19.5622 53.1501 12.3967 5.1623 2.7934 12.9506 8.9373 13.9133 4.1008 5.7210 2.5134 15.5638 171.8266 63.7603 41.9141 40.0678 3.5398 4.3739 10.3743 3.6293 7.4224 7.1716 1.8108 22.0531 2.7937 6.8615 8.5185 10.7562 6.4110 25.5629 19.1717 7.2008 1.5301 6.7089 6.5802 10.8492 7.2661 6.8547 26.7061 12.6254 25.8981 8.6692 20.8036 27.5724 24.8403 22.5842 28.0092 31.8056 12.7479 2.9316 6.0303 4.4677 12.7609 15.2388 4.1883 4.8802 4.4712 4.8785 6.6209 25.0085 17.3346 15.8456 12.2698 13.7656 3.5826 121.5698 90.2465 59.1607 22.9261 3.0484 3.2337 22.3640 7.2639 27.9444 1.2528 1.0145 10.4351 7.6937 4.6031 6.1586 14.8440 4.4704 1.3903 61.6618 36.3846 17.9140 23.4125 9.6047 16.0947 22.8557 10.3551 8.4454 3.0415 3.8349 49.2699 18.4090 43.2297 15.9098 10.8577 13.5819 8.0912 21.4863 8.6807 2.6542 15.9513 11.3206 10.4575 8.6845 2.5100 2.8714 63.3186 32.1922 34.7627 43.9835 25.1937 7.8191 4.0462 7.5328 10.7146 6.7111 4.1300 6.4390 6.8518 17.0808 19.2425 5.7076 6.6691 6.9303 31.3079 31.3799 10.9830 16.0658 11.8404 3.4938 6.9670 21.4177 54.3157 5.1703 5.7322 14.2698 3.2217 11.2535 26.3494 33.8623 23.5860 10.0005 7.4197 4.1937 22.3184 17.1360 12.8346 7.0810 34.6404 14.0404 20.1090 24.0768 11.7454 7.1177 23.8897 68.5088 74.6106 83.0404 36.4579 22.8864 29.4717 8.4930 38.9218 67.0819 72.2918 129.4568 221.4474 207.6776 270.2602 93.7133 1.0129 4.3882",
"4", "CID ETD", 665.96,
true, 2, 4, 0.9, "2 3 4 6", 0, false },
// 20090326_Yest_LysC_1x6ETDsa_02.02321.02321.2.dta
{ "943.4871 951.7823 1064.8960 1066.7097 1067.6230 1068.8214 1069.5854 1070.6409 1071.4691 1073.5938 1074.4456 1075.2776 1076.1846 1088.1877 1089.7196 1090.7126 1156.2903 1169.5214 1174.4698 1186.7987 1200.3717 1201.4275 1202.6658 1217.5098 1256.7128 1287.5265 1288.6165 1289.6875 1291.0149 1313.4830 1316.3944 1317.5052 1318.4432 1358.7137 1371.3746 1383.7867 1386.4844 1387.4824 1402.4170 1403.4615 1404.3643 1405.4310 1426.9939 1427.6129 1428.4337 1429.6627 1430.7828 1431.5824 1432.5782 1457.5984 1473.4108 1474.6364 1475.4916 1499.4441 1500.5341 1501.4215 1502.5790 1503.3033 1504.8606 1517.4626 1518.6984 1519.6815 1520.9386 1524.8741 1530.2655 1543.8617 1569.6876 1592.7599 1597.5741 1599.8959 1600.7618 1627.9799 1628.6863 1629.5306 1630.5973 1631.6581 1632.6907 1634.9969 1643.8317 1664.1378 1685.4745 1686.7106 1687.7426 1688.4935 1701.6852 1702.4674 1703.5613 1704.6144 1705.5582 1743.1940 1756.2999 1778.0231 1783.6737 1785.4012 1786.9049 1787.7581 1788.8737 1789.8173 1803.2833 1804.8668 1817.6497 1818.5804 1819.7025 1820.7083 1830.7328 1831.6576 1871.6897 1885.7474 1886.8210 1887.6454 1888.6915 1889.7943 1890.6288 1892.1139 1906.2728 1912.0148 1956.3971 1958.4529 1959.4286 1974.0027 1986.7545 1999.7296",
" 0.5446 1.8406 12.4060 1000.0000 380.4662 8.4849 3.0875 6.6752 5.4134 1.9659 1.0996 1.3749 2.7091 2.3103 1.1925 0.8041 1.2601 0.6269 0.9139 0.3304 7.1713 8.2900 2.3422 3.2041 0.3247 7.2178 7.8656 3.9263 1.4840 0.7850 3.8859 0.6056 1.1658 0.8953 1.6970 0.7994 0.7038 0.2345 11.9077 17.7421 6.6932 3.8471 0.4160 0.7663 6.1038 22.5824 5.8907 6.3597 1.2397 1.1754 0.6179 2.7984 0.5540 12.9965 24.0521 7.2658 6.2846 0.7290 2.5242 9.1656 11.7215 4.6917 0.5513 1.3358 0.4055 0.4577 1.9369 0.4230 1.0108 3.9809 1.6382 2.3505 13.1796 15.7449 11.9472 11.9523 3.0888 0.5268 0.1617 0.4460 8.2503 11.0468 5.8862 0.8511 1.7488 20.8060 17.6306 6.7047 1.5912 0.6065 3.5587 3.5022 0.2711 1.0538 27.4272 19.9590 9.9348 2.1255 1.5608 0.7332 24.3087 22.5312 14.8691 5.0499 0.6407 1.4617 0.6787 15.8553 14.5014 6.4299 5.6243 5.2153 1.6044 0.4411 1.4996 0.1980 1.3020 0.4044 1.2132 3.6717 0.5728 0.7156",
"2", "CID ETD", 1066.72,
true, 2, 4, 0.9, "2 3 4 6", 0, false },
// MakeMS2 behavior
{ "126.9657 129.2652 135.9172 141.9427 143.1286 147.1841 149.0127 150.2528 158.0455 163.0535 167.0655 177.1013 192.9888 203.2619 204.075 206.9989 208.9082 209.8115 211.9883 221.0683 225.0675 226.106 227.2834 228.0121 234.9963 237.0106 243.0448 247.1461 249.2151 253.3426 256.2594 257.1935 259.2448 261.0975 263.2516 268.0759 269.1938 270.3783 271.2178 277.2914 280.9584 283.1599 285.0426 288.2384 289.4238 291.1711 293.0654 294.0734 295.0374 297.267 299.9413 301.1416 301.9647 303.0014 304.1252 305.7378 308.8322 309.4466 311.3066 313.0665 313.9782 315.1105 317.1343 318.1869 318.9812 319.9492 321.1036 322.9846 324.2249 325.0501 326.029 327.1547 331.18 333.1406 334.1884 337.0988 341.0733 342.0545 343.0352 344.0117 345.1031 346.165 347.1043 349.1555 350.0966 353.1221 357.0199 357.921 359.0819 360.0584 361.1577 362.3141 363.2353 364.0934 365.3022 366.2242 367.0972 368.0494 369.3801 370.5183 371.2664 372.2919 373.0294 373.9725 375.0907 376.1542 377.2523 379.4164 382.4076 383.3729 385.1636 386.0052 387.1495 389.0345 390.0276 390.9678 391.8777 393.0433 393.9705 400.3051 401.1996 402.1906 402.9228 409.0102 410.9843 412.0966 413.1009 415.1218 417.7721 418.8526 420.6482 427.3444 428.114 429.0626 429.9189 446.916 474.9332 500.6554 529.2106 554.9348 607.3796",
"11.65686 5.973924 6.336542 9.801903 16.33596 43.81474 351.6202 17.81902 13.21312 43.67112 43.36504 31.75116 9.61234 29.10818 5.006023 45.31382 1384.851 49.05672 22.97882 48.93507 168.9132 44.21313 11.85654 11.1582 18.42228 14.85892 22.64454 14.755 30.44192 6.76189 6.028577 15.03836 39.42986 9.79327 13.60227 6.030219 17.97449 119.7174 136.11 9.588016 48.16204 6.028051 26.51938 50.67508 5.54958 31.8689 56.91853 18.76982 86.78511 47.78939 21.39392 44.05758 43.10071 12.93362 15.29362 22.67178 9.169868 22.70414 36.61877 36.40493 38.88861 62.4144 18.80965 73.55255 8358.035 616.7208 59.05638 41.89165 18.19917 70.24268 11.38647 158.0707 318.9193 38.72861 9.516384 32.10003 17329.54 1931.043 1095.633 146.2284 60.64346 8.186502 95.90353 213.953 48.77734 68.7878 65.71793 25.57602 47967.95 5397.058 248.9106 130.2801 257.1089 159.5846 89.56769 122.899 215.5294 149.6132 187.0416 115.1558 154.1615 19.63517 111.0804 45.56202 52.11806 74.48772 33.20785 22.3274 52.99072 65.79727 281.6389 28.11442 58.28289 73.20836 76.31909 141.2777 9.116022 395.3716 99.41208 56.91262 69.17138 64.92921 7.586085 75.60397 907.0748 208.3159 189.4094 4.653344 22.02694 21.07499 79.46523 21.16875 9.565468 127.7872 46.66726 49.75043 14.75244 30.76107 17.54733 12.85513 22.61628",
"1", "CID", 429.03,
false, 2, 4, 0.2, "1", 0, true },
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false, 2, 4, 0.00001, "2 3 4", 0, true },
{ "126.9657 129.2652 135.9172 141.9427 143.1286 147.1841 149.0127 150.2528 158.0455 163.0535 167.0655 177.1013 192.9888 203.2619 204.075 206.9989 208.9082 209.8115 211.9883 221.0683 225.0675 226.106 227.2834 228.0121 234.9963 237.0106 243.0448 247.1461 249.2151 253.3426 256.2594 257.1935 259.2448 261.0975 263.2516 268.0759 269.1938 270.3783 271.2178 277.2914 280.9584 283.1599 285.0426 288.2384 289.4238 291.1711 293.0654 294.0734 295.0374 297.267 299.9413 301.1416 301.9647 303.0014 304.1252 305.7378 308.8322 309.4466 311.3066 313.0665 313.9782 315.1105 317.1343 318.1869 318.9812 319.9492 321.1036 322.9846 324.2249 325.0501 326.029 327.1547 331.18 333.1406 334.1884 337.0988 341.0733 342.0545 343.0352 344.0117 345.1031 346.165 347.1043 349.1555 350.0966 353.1221 357.0199 357.921 359.0819 360.0584 361.1577 362.3141 363.2353 364.0934 365.3022 366.2242 367.0972 368.0494 369.3801 370.5183 371.2664 372.2919 373.0294 373.9725 375.0907 376.1542 377.2523 379.4164 382.4076 383.3729 385.1636 386.0052 387.1495 389.0345 390.0276 390.9678 391.8777 393.0433 393.9705 400.3051 401.1996 402.1906 402.9228 409.0102 410.9843 412.0966 413.1009 415.1218 417.7721 418.8526 420.6482 427.3444 428.114 429.0626 429.9189 446.916 474.9332 500.6554 529.2106 554.9348 607.3796",
"11.65686 5.973924 6.336542 9.801903 16.33596 43.81474 351.6202 17.81902 13.21312 43.67112 43.36504 31.75116 9.61234 29.10818 5.006023 45.31382 1384.851 49.05672 22.97882 48.93507 168.9132 44.21313 11.85654 11.1582 18.42228 14.85892 22.64454 14.755 30.44192 6.76189 6.028577 15.03836 39.42986 9.79327 13.60227 6.030219 17.97449 119.7174 136.11 9.588016 48.16204 6.028051 26.51938 50.67508 5.54958 31.8689 56.91853 18.76982 86.78511 47.78939 21.39392 44.05758 43.10071 12.93362 15.29362 22.67178 9.169868 22.70414 36.61877 36.40493 38.88861 62.4144 18.80965 73.55255 8358.035 616.7208 59.05638 41.89165 18.19917 70.24268 11.38647 158.0707 318.9193 38.72861 9.516384 32.10003 17329.54 1931.043 1095.633 146.2284 60.64346 8.186502 95.90353 213.953 48.77734 68.7878 65.71793 25.57602 47967.95 5397.058 248.9106 130.2801 257.1089 159.5846 89.56769 122.899 215.5294 149.6132 187.0416 115.1558 154.1615 19.63517 111.0804 45.56202 52.11806 74.48772 33.20785 22.3274 52.99072 65.79727 281.6389 28.11442 58.28289 73.20836 76.31909 141.2777 9.116022 395.3716 99.41208 56.91262 69.17138 64.92921 7.586085 75.60397 907.0748 208.3159 189.4094 4.653344 22.02694 21.07499 79.46523 21.16875 9.565468 127.7872 46.66726 49.75043 14.75244 30.76107 17.54733 12.85513 22.61628",
"", "CID", 429.03,
true, 2, 3, 0.00001, "2 3", 0, true },
{ "126.9657 129.2652 135.9172 141.9427 143.1286 147.1841 149.0127 150.2528 158.0455 163.0535 167.0655 177.1013 192.9888 203.2619 204.075 206.9989 208.9082 209.8115 211.9883 221.0683 225.0675 226.106 227.2834 228.0121 234.9963 237.0106 243.0448 247.1461 249.2151 253.3426 256.2594 257.1935 259.2448 261.0975 263.2516 268.0759 269.1938 270.3783 271.2178 277.2914 280.9584 283.1599 285.0426 288.2384 289.4238 291.1711 293.0654 294.0734 295.0374 297.267 299.9413 301.1416 301.9647 303.0014 304.1252 305.7378 308.8322 309.4466 311.3066 313.0665 313.9782 315.1105 317.1343 318.1869 318.9812 319.9492 321.1036 322.9846 324.2249 325.0501 326.029 327.1547 331.18 333.1406 334.1884 337.0988 341.0733 342.0545 343.0352 344.0117 345.1031 346.165 347.1043 349.1555 350.0966 353.1221 357.0199 357.921 359.0819 360.0584 361.1577 362.3141 363.2353 364.0934 365.3022 366.2242 367.0972 368.0494 369.3801 370.5183 371.2664 372.2919 373.0294 373.9725 375.0907 376.1542 377.2523 379.4164 382.4076 383.3729 385.1636 386.0052 387.1495 389.0345 390.0276 390.9678 391.8777 393.0433 393.9705 400.3051 401.1996 402.1906 402.9228 409.0102 410.9843 412.0966 413.1009 415.1218 417.7721 418.8526 420.6482 427.3444 428.114 429.0626 429.9189 446.916 474.9332 500.6554 529.2106 554.9348 607.3796",
"11.65686 5.973924 6.336542 9.801903 16.33596 43.81474 351.6202 17.81902 13.21312 43.67112 43.36504 31.75116 9.61234 29.10818 5.006023 45.31382 1384.851 49.05672 22.97882 48.93507 168.9132 44.21313 11.85654 11.1582 18.42228 14.85892 22.64454 14.755 30.44192 6.76189 6.028577 15.03836 39.42986 9.79327 13.60227 6.030219 17.97449 119.7174 136.11 9.588016 48.16204 6.028051 26.51938 50.67508 5.54958 31.8689 56.91853 18.76982 86.78511 47.78939 21.39392 44.05758 43.10071 12.93362 15.29362 22.67178 9.169868 22.70414 36.61877 36.40493 38.88861 62.4144 18.80965 73.55255 8358.035 616.7208 59.05638 41.89165 18.19917 70.24268 11.38647 158.0707 318.9193 38.72861 9.516384 32.10003 17329.54 1931.043 1095.633 146.2284 60.64346 8.186502 95.90353 213.953 48.77734 68.7878 65.71793 25.57602 47967.95 5397.058 248.9106 130.2801 257.1089 159.5846 89.56769 122.899 215.5294 149.6132 187.0416 115.1558 154.1615 19.63517 111.0804 45.56202 52.11806 74.48772 33.20785 22.3274 52.99072 65.79727 281.6389 28.11442 58.28289 73.20836 76.31909 141.2777 9.116022 395.3716 99.41208 56.91262 69.17138 64.92921 7.586085 75.60397 907.0748 208.3159 189.4094 4.653344 22.02694 21.07499 79.46523 21.16875 9.565468 127.7872 46.66726 49.75043 14.75244 30.76107 17.54733 12.85513 22.61628",
"", "ETD", 429.03,
true, 2, 3, 0.00001, "2 3", 0, true },
{ "126.9657 129.2652 135.9172 141.9427 143.1286 147.1841 149.0127 150.2528 158.0455 163.0535 167.0655 177.1013 192.9888 203.2619 204.075 206.9989 208.9082 209.8115 211.9883 221.0683 225.0675 226.106 227.2834 228.0121 234.9963 237.0106 243.0448 247.1461 249.2151 253.3426 256.2594 257.1935 259.2448 261.0975 263.2516 268.0759 269.1938 270.3783 271.2178 277.2914 280.9584 283.1599 285.0426 288.2384 289.4238 291.1711 293.0654 294.0734 295.0374 297.267 299.9413 301.1416 301.9647 303.0014 304.1252 305.7378 308.8322 309.4466 311.3066 313.0665 313.9782 315.1105 317.1343 318.1869 318.9812 319.9492 321.1036 322.9846 324.2249 325.0501 326.029 327.1547 331.18 333.1406 334.1884 337.0988 341.0733 342.0545 343.0352 344.0117 345.1031 346.165 347.1043 349.1555 350.0966 353.1221 357.0199 357.921 359.0819 360.0584 361.1577 362.3141 363.2353 364.0934 365.3022 366.2242 367.0972 368.0494 369.3801 370.5183 371.2664 372.2919 373.0294 373.9725 375.0907 376.1542 377.2523 379.4164 382.4076 383.3729 385.1636 386.0052 387.1495 389.0345 390.0276 390.9678 391.8777 393.0433 393.9705 400.3051 401.1996 402.1906 402.9228 409.0102 410.9843 412.0966 413.1009 415.1218 417.7721 418.8526 420.6482 427.3444 428.114 429.0626 429.9189 446.916 474.9332 500.6554 529.2106 554.9348 607.3796",
"11.65686 5.973924 6.336542 9.801903 16.33596 43.81474 351.6202 17.81902 13.21312 43.67112 43.36504 31.75116 9.61234 29.10818 5.006023 45.31382 1384.851 49.05672 22.97882 48.93507 168.9132 44.21313 11.85654 11.1582 18.42228 14.85892 22.64454 14.755 30.44192 6.76189 6.028577 15.03836 39.42986 9.79327 13.60227 6.030219 17.97449 119.7174 136.11 9.588016 48.16204 6.028051 26.51938 50.67508 5.54958 31.8689 56.91853 18.76982 86.78511 47.78939 21.39392 44.05758 43.10071 12.93362 15.29362 22.67178 9.169868 22.70414 36.61877 36.40493 38.88861 62.4144 18.80965 73.55255 8358.035 616.7208 59.05638 41.89165 18.19917 70.24268 11.38647 158.0707 318.9193 38.72861 9.516384 32.10003 17329.54 1931.043 1095.633 146.2284 60.64346 8.186502 95.90353 213.953 48.77734 68.7878 65.71793 25.57602 47967.95 5397.058 248.9106 130.2801 257.1089 159.5846 89.56769 122.899 215.5294 149.6132 187.0416 115.1558 154.1615 19.63517 111.0804 45.56202 52.11806 74.48772 33.20785 22.3274 52.99072 65.79727 281.6389 28.11442 58.28289 73.20836 76.31909 141.2777 9.116022 395.3716 99.41208 56.91262 69.17138 64.92921 7.586085 75.60397 907.0748 208.3159 189.4094 4.653344 22.02694 21.07499 79.46523 21.16875 9.565468 127.7872 46.66726 49.75043 14.75244 30.76107 17.54733 12.85513 22.61628",
"1", "CID", 429.03,
true, 2, 4, 0.00001, "2 3 4", 0, true },
{ "1218.258 1244.477 1354.132 1391.253",
"29.83101 15.71422 9.135175 6.936273",
"", "CID", 1390.47,
false, 2, 3, 0.2, "1", 0, true },
{ "1218.258 1244.477 1354.132 1391.253",
"29.83101 15.71422 9.135175 6.936273",
"", "CID", 1390.47,
false, 2, 3, 0.00001, "1", 0, true },
};
const size_t testChargeStateCalculatorsSize = sizeof(testChargeStateCalculators) / sizeof(TestChargeStateCalculator);
vector<double> parseDoubleArray(const string& doubleArray)
{
vector<double> doubleVector;
vector<string> tokens;
bal::split(tokens, doubleArray, bal::is_space(), bal::token_compress_on);
if (!tokens.empty())
for (size_t i=0; i < tokens.size(); ++i)
if (!tokens[i].empty())
doubleVector.push_back(lexical_cast<double>(tokens[i]));
return doubleVector;
}
vector<CVID> parseCVTermArray(const string& cvTermArray)
{
static pwiz::data::CVTranslator cvTranslator;
vector<CVID> cvTermVector;
vector<string> tokens;
bal::split(tokens, cvTermArray, bal::is_space());
if (!tokens.empty() && !tokens[0].empty())
for (size_t i=0; i < tokens.size(); ++i)
cvTermVector.push_back(cvTranslator.translate(tokens[i]));
return cvTermVector;
}
int test()
{
int failedTests = 0;
for (size_t i=0; i < testChargeStateCalculatorsSize; ++i)
{
SpectrumListSimple* sl = new SpectrumListSimple;
SpectrumListPtr originalList(sl);
SpectrumPtr s(new Spectrum);
s->set(MS_MSn_spectrum);
s->set(MS_ms_level, 2);
sl->spectra.push_back(s);
try
{
TestChargeStateCalculator& t = testChargeStateCalculators[i];
vector<double> inputMZArray = parseDoubleArray(t.inputMZArray);
vector<double> inputIntensityArray = parseDoubleArray(t.inputIntensityArray);
s->setMZIntensityArrays(inputMZArray, inputIntensityArray, MS_number_of_detector_counts);
s->precursors.push_back(Precursor(t.inputPrecursorMZ));
vector<double> inputChargeStateArray = parseDoubleArray(t.inputChargeStateArray);
CVID inputChargeStateTerm = inputChargeStateArray.size() > 1 ? MS_possible_charge_state : MS_charge_state;
BOOST_FOREACH(int z, inputChargeStateArray)
s->precursors[0].selectedIons[0].cvParams.push_back(CVParam(inputChargeStateTerm, z));
vector<CVID> inputActivationTypes = parseCVTermArray(t.inputActivationTypeArray);
BOOST_FOREACH(CVID cvid, inputActivationTypes)
s->precursors[0].activation.set(cvid);
SpectrumListPtr calculator(new SpectrumList_ChargeStateCalculator(
originalList,
t.overrideExistingChargeState,
t.maxMultipleCharge,
t.minMultipleCharge,
t.singlyChargedFraction,
t.maxKnownCharge,
t.useMakeMS2Behavior));
vector<double> outputChargeStateArray = parseDoubleArray(t.chargeStateArray);
CVID outputChargeStateTerm = outputChargeStateArray.size() > 1 ? MS_possible_charge_state : MS_charge_state;
SpectrumPtr calculatedSpectrum = calculator->spectrum(0, true);
BOOST_FOREACH(const CVParam& cvParam, calculatedSpectrum->precursors[0].selectedIons[0].cvParams)
{
if (cvParam.cvid != MS_charge_state && cvParam.cvid != MS_possible_charge_state)
continue;
unit_assert_operator_equal(outputChargeStateTerm, cvParam.cvid);
unit_assert(find(outputChargeStateArray.begin(), outputChargeStateArray.end(), cvParam.valueAs<int>()) != outputChargeStateArray.end());
}
}
catch (exception& e)
{
cerr << "Test case " << (i+1) << " failed:\n" << e.what() << endl;
++failedTests;
}
}
return failedTests;
}
int main(int argc, char* argv[])
{
TEST_PROLOG(argc, argv)
try
{
if (argc>1 && !strcmp(argv[1],"-v")) os_ = &cout;
int failedTests = test();
unit_assert_operator_equal(0, failedTests);
}
catch (exception& e)
{
TEST_FAILED(e.what())
}
catch (...)
{
TEST_FAILED("Caught unknown exception.")
}
TEST_EPILOG
}
|
