def set_from_gts(self,gtsfile):
if not os.path.exists(gtsfile): return
# read file
self._gts = gtsfile
xcc,atonums,ch,mtp,E,gcc,Fcc,masses,pgroup,rotsigma,freq_list = read_gtsfile(self._gts)
# set variables
self.setvar(xcc=xcc,gcc=gcc,Fcc=Fcc)
self.setvar(atonums=atonums,masses=masses)
self.setvar(ch=ch,mtp=mtp,V0=E,pgroup=pgroup,rotsigma=rotsigma)
# Prepare system
self.prepare()
# only for developers: freq list
if freq_list is not None and len(freq_list) != 0: self._ccfreqs = freq_list
def get_min_V0(self):
self._lV0 = []
self._lpg = []
for idx, (itc, weight) in enumerate(self._itcs):
gts = self.gtsfile(itc)
if not os.path.exists(gts):
self._lV0 = []
break
#exception = Exc.NoGTSfile(Exception)
#exception._var = gts
#raise exception
gtsdata = read_gtsfile(gts)
# save energy and point group
self._lV0.append(gtsdata[4])
self._lpg.append(gtsdata[8])
if len(self._lV0) != 0:
self._V0 = min(self._lV0)
def get_min_V0(self):
self._lV0 = []
self._lpg = []
min_V0 = float("inf")
min_itc = None
for idx, (itc, weight) in enumerate(self._itcs):
gts = self.gtsfile(itc)
if not os.path.exists(gts):
self._lV0 = []
break
#exception = Exc.NoGTSfile(Exception)
#exception._var = gts
#raise exception
gtsdata = read_gtsfile(gts)
V0 = gtsdata[4]
pg = gtsdata[8]
# minimum?
if V0 < min_V0: min_V0, min_itc = V0, itc
# save energy and point group
self._lV0.append(V0)
self._lpg.append(pg)
if min_itc is not None:
self._V0 = min_V0
self._itcminV0 = min_itc