def calc_fwdir(gtsfile): ''' * calculates which internal coordinate changes the most in the transition state * it also gives the sign of the variation in the forward direction of the MEP ''' if (gtsfile is None) or (not os.path.exists(gtsfile)): return (None, None) # Generate Molecule from gts file molecule = Molecule() molecule.set_from_gts(gtsfile) # setup (with frequency calculation) molecule.setup() ic, fwsign = molecule.get_imag_main_dir() # return data return (ic2string(ic), fwsign)
def calc_fwdir(target): ''' * calculates which internal coordinate changes the most in the transition state * it also gives the sign of the variation in the forward direction of the MEP ''' # list of gts files associated with target gtsfiles = [PN.DIR1+gts for gts in os.listdir(PN.DIR1)\ if gts.endswith(".gts") and gts.startswith(target)] # Generate Molecule from gts file molecule = Molecule() molecule.set_from_gts(gtsfiles[0]) # setup (with frequency calculation) molecule.setup() ic, fwsign = molecule.get_imag_main_dir() # return data return (ic2string(ic), fwsign)