def _minimizemol(self, newmol):
if self.check_energy_before_minimization:
ene = tinker.analyze(newmol, self.forcefield)
if ene >= self.minimal_invalid_energy_before_minimization:
return None, None
logging.debug("call tinker.newton_mol")
logging.debug(" self.forcefield=%s" % self.forcefield)
logging.debug(" self.minconverge=%s" % self.minconverge)
logging.debug(" prefix=%s" % threading.currentThread().getName())
res = self.min_func(newmol, self.forcefield, self.minconverge, prefix=threading.currentThread().getName())
logging.debug("return from tinker.newton_mol")
return res
def test(self):
mol = read.readxyz(StringIO(test_in))
self.assertAlmostEqual(tinker.analyze(mol, "mm2"), 0.7996)
