from common.pgs import get_pgs
files = [fname for fname in os.listdir(".") if fname.endswith(".xyz")]
print(files)
for xyz in files:
#if "xyz_prueba2_en.xyz" not in xyz: continue
print(xyz)
# read file
try:
xcc, symbols, masses = read_xyz(xyz)
except:
(lzmat, zmatvals, zmatatoms), symbols, masses = read_xyz_zmat(xyz)
xcc = intl.zmat2xcc(lzmat, zmatvals)
# point group
pg, rotsigma = get_pgs(symbols, masses, xcc)
print(" -", pg)
# Name for molden file
xyz2 = xyz.replace(".xyz", "_en.xyz")
# Get enantiomer
try:
xcc_enantio = gen_enantio_and_correlate(xcc,
symbols,
masses,
pp=True)
except:
xcc_enantio = None
if xcc_enantio is None: print("unable to correlate!\n")
elif os.path.exists(xyz2): print("%s already exists!\n" % xyz2)
else: write_xyz(xyz2, xcc_enantio, symbols)
#===================================================#
def genfile_xyz(self, filename):
try:
write_xyz(filename, self._xcc, self._symbols)
except:
return 0
return 1