def _check_tor(self, mol1, mol2):
tors1 = [mol1.calctor(x[0], x[1], x[2], x[3]) for x in self.cmptors]
tors2 = [mol2.calctor(x[0], x[1], x[2], x[3]) for x in self.cmptors]
return tordiff.torsdiff(tors1, tors2,
self.is_achiral,
self.head_tail,
self.loopstep) < self.torerror
def _check_tor(self, mol1, mol2):
tors1 = [mol1.calctor(x[0], x[1], x[2], x[3]) for x in self.cmptors]
tors2 = [mol2.calctor(x[0], x[1], x[2], x[3]) for x in self.cmptors]
diff = tordiff.torsdiff(tors1, tors2, self.is_achiral, self.head_tail, self.loopstep)
res = diff < self.torerror_radian
# if res:
# logging.info('LoopClosure._check_tor: tors1: %s' % tors1)
# logging.info('LoopClosure._check_tor: tors2: %s' % tors2)
# logging.info('LoopClosure._check_tor: diff: %s < %s' % (diff, self.torerror_radian))
return res
def catordiff(mol1, mol2, loop=None):
assert isinstance(mol1, molecule.Molecule)
assert isinstance(mol2, molecule.Molecule)
tors1 = getlooptor(mol1, loop)
tors2 = getlooptor(mol2, loop)
return tordiff.torsdiff(tors1, tors2, True, 0, 1)
