示例#1
0
文件: sample.py 项目: Acellera/htmd
    def _analyse(self, mol, rtf, prm, pdb, traj):
        m = FFMolecule( filename=mol, rtf=rtf, prm=prm)
        m.read(traj)
        torsions = m.getSortTorsions()
        print(torsions)
        for i in range(len(torsions[0])):
            # For each torsion, measure
            title = torsions[1][i][0]
            title = title + "-" + torsions[1][i][1]
            title = title + "-" + torsions[1][i][2]
            title = title + "-" + torsions[1][i][3]

            (r, theta) = self._measure_torsion(torsions[0][i], m.coords)

            self._plot_scatter(r, theta, title)
            self._plot_hist(theta, title)