Python guess_improper_dihedrals示例

示例#1

 def _add_impropers(self):
     try:
         impropers = guessers.guess_improper_dihedrals(self.angles)
         self._topology.add_TopologyAttr(
             (topologyattrs.Impropers(impropers)))
         self._generate_from_topology()
     except AttributeError:
         pass

示例#2

def test_guess_impropers():
    u = make_starshape()

    ag = u.atoms[:5]

    u.add_TopologyAttr(Angles(guessers.guess_angles(ag.bonds)))

    vals = guessers.guess_improper_dihedrals(ag.angles)
    assert_equal(len(vals), 12)

示例#3

文件： test_guessers.py 项目： MDAnalysis/mdanalysis

def test_guess_impropers():
    u = make_starshape()

    ag = u.atoms[:5]

    u.add_TopologyAttr(Angles(guessers.guess_angles(ag.bonds)))

    vals = guessers.guess_improper_dihedrals(ag.angles)
    assert_equal(len(vals), 12)