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