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#!/usr/bin/env python
import sys
def read_spg_csv(filename="spg.csv"):
spg_db = []
for line in open(filename):
data = line.split(',')
spg_db.append(data)
return spg_db
def extract_essense(spg_db):
essence = []
for x in spg_db:
vals = []
# IT number
vals.append(int(x[4]))
# SF
vals.append(x[5])
# Hall
vals.append(x[6])
# HM short all
vals.append(x[7])
# HM long
vals.append(x[8])
# HM short
vals.append(x[7].split('=')[0].replace(' ',''))
# Setting
vals.append(x[2])
# Centering
vals.append(get_centering(x[8][0], ("%-9s" % x[2])[0]))
essence.append(vals)
return essence
def get_bravais(n, s):
if 1 <= n and n <= 2:
return 'triclinic'
if 3 <= n and n <= 15:
return 'monoclinic'
if 16 <= n and n <= 74:
return 'orthorhombic'
if 75 <= n and n <= 142:
return 'tetragonal'
if 143 <= n and n <= 167:
if is_rhombo( s ):
return 'rhombohedral'
else:
return 'trigonal'
if 168 <= n and n <= 194:
return 'hexagonal'
if 195 <= n and n <= 230:
return 'cubic'
def get_pointgroup_number(spg_num):
spg_num_head = [1, 2, 3, 6, 10, 16, 25, 47, 75, 81,
83, 89, 99, 111, 123, 143, 147, 149, 156, 162,
168, 174, 175, 177, 183, 187, 191, 195, 200, 207,
215, 221]
pt_num = 0
for n in spg_num_head:
if spg_num >= n:
pt_num += 1
return pt_num
def get_centering(centering, setting):
if centering == 'I':
return "BODY"
elif centering == 'F':
return "FACE"
elif centering == 'A':
return "A_FACE"
elif centering == 'C':
return "C_FACE"
elif centering == 'R':
if setting == 'H':
return "R_CENTER"
else:
return "PRIMITIVE"
else:
return "PRIMITIVE"
def is_rhombo( s ):
if s=='R':
return True
maxlen = 0
bravais = {'triclinic': 'TRICLI',
'monoclinic': 'MONOCLI',
'orthorhombic': 'ORTHO',
'tetragonal': 'TETRA',
'trigonal': 'TRIGO',
'rhombohedral': 'RHOMB',
'hexagonal': 'HEXA',
'cubic': 'CUBIC'}
print "static const SpacegroupType spacegroup_types[] = {"
print " {%3d, \"%-6s\", \"%-16s\", \"%-31s\", \"%-19s\", \"%-10s\", \"%-5s\", %15s, %2d }, /* %3d */" % (0, "", "", "", "", "", "", "CENTERING_ERROR", 0, 0)
for i, x in enumerate(extract_essense(read_spg_csv(sys.argv[1]))):
if len(x[6]) > maxlen:
maxlen = len(x[6])
pt_num = get_pointgroup_number(x[0])
print " {%3d, \"%-6s\", \"%-16s\", \"%-31s\", \"%-19s\", \"%-10s\", \"%-5s\", %15s, %2d }, /* %3d */" % (x[0], x[1], x[2], x[3], x[4], x[5], x[6], x[7], pt_num, i + 1)
print "};"
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