except IOError, (errno, strerror):
print "I/O error(%s): %s" % (errno, strerror)
string = ifile.readlines()
cell_params = []
cell_dict = {}
for parser in cell_parsers:
for data, dataStart, dataEnd in parser.scanString(string):
cell_params.append(data[1])
cell_dict[data[0]]=data[1]
ifile.close()
### end of fix
t=Translator()
t.filenameIn = fileInString
ciflist = t.cifToAtomAndCoordinateList()
cellvectors = MInv(cell_params)
uc = UnitCell(cellvectors)
for item in ciflist:
X = item[0]
pos = [float(x) for x in item[1:4]]
uc.addAtom(Atom(symbol=X), pos, "")
# Note: this only works if elements' symbols in CIF are "Ab" format
ifile = open(fileInString, 'r')
except IOError, (errno, strerror):
print "I/O error(%s): %s" % (errno, strerror)
string = ifile.readlines()
cell_params = []
cell_dict = {}
for parser in cell_parsers:
for data, dataStart, dataEnd in parser.scanString(string):
cell_params.append(data[1])
cell_dict[data[0]] = data[1]
ifile.close()
### end of fix
t = Translator()
t.filenameIn = fileInString
ciflist = t.cifToAtomAndCoordinateList()
cellvectors = MInv(cell_params)
uc = UnitCell(cellvectors)
for item in ciflist:
X = item[0]
pos = [float(x) for x in item[1:4]]
uc.addAtom(Atom(symbol=X), pos, "")
# Note: this only works if elements' symbols in CIF are "Ab" format
