def valid_redundant_set(list_xcc, list_gcc, list_Fcc, list_ccfrqs, symbols,
masses, torsions):
for trial in range(2):
for idx1 in range(len(list_xcc)):
xcc1 = list_xcc[idx1]
gcc1 = list_gcc[idx1]
Fcc1 = list_Fcc[idx1]
ccfrqs1 = list_ccfrqs[idx1]
ics = intl.ics_from_geom(xcc1, symbols)
if trial == 0: ics = intl.ics_depure(ics)
# add target torsions and depure the rest
ics = clean_torsions_from_ics(ics, list(torsions))
# check it is valid
valid = True
for idx2 in range(len(list_xcc)):
if idx1 == idx2: continue
xcc2 = list_xcc[idx2]
gcc2 = list_gcc[idx2]
Fcc2 = list_Fcc[idx2]
ccfrqs2 = list_ccfrqs[idx2]
# calc ic-freqs
icfrqs2 = intl.calc_icfreqs(Fcc2, masses, xcc2, gcc2, ics)[0]
# compare
valid = fncs.same_freqs(ccfrqs2, icfrqs2)
if not valid: break
if valid: break
if valid: break
if valid: return ics
else: return None
def icfreqs(self,ics,bool_pg=False):
#----------------#
# Molecular case #
#----------------#
if self._natoms != 1:
ituple = (self._Fcc,self._masses,self._xcc,self._gcc,ics,bool_pg)
self._icfreqs, self._icFevals, self._icFevecs = intl.calc_icfreqs(*ituple)
#-------------#
# Atomic case #
#-------------#
else:
self._icfreqs = []
self._icFevals = []
self._icFevecs = []
# scale frequencies
self._icfreqs = [freq*self._fscal for freq in self._icfreqs]
def valid_nonredundant_set(ics, list_xcc, list_gcc, list_Fcc, list_ccfrqs,
symbols, masses, torsions):
if ics is None: return None
ics_torsions = [("pt", tuple(torsion)) for torsion in torsions]
valid = False
for idx1 in range(len(list_xcc)):
xcc1 = list_xcc[idx1]
gcc1 = list_gcc[idx1]
Fcc1 = list_Fcc[idx1]
ccfrqs1 = list_ccfrqs[idx1]
# generate non-redundant from ics
nrics, same = intl.nonredundant(xcc1,
masses,
gcc1,
Fcc1,
ics,
ccfrqs1,
unremov=list(ics_torsions))
if not same: continue
# clean torsions
nrics = clean_torsions_from_ics(ics, torsions)
# check it is valid
valid = True
for idx2 in range(len(list_xcc)):
if idx1 == idx2: continue
xcc2 = list_xcc[idx2]
gcc2 = list_gcc[idx2]
Fcc2 = list_Fcc[idx2]
ccfrqs2 = list_ccfrqs[idx2]
# calc ic-freqs
icfrqs2 = intl.calc_icfreqs(Fcc2, masses, xcc2, gcc2, nrics)[0]
# compare
valid = fncs.same_freqs(ccfrqs2, icfrqs2)
if not valid: break
if valid: break
if valid: return nrics
else: return None