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)
