Esempi in Python per load_cpptraj_output

Esempio n. 1

File: test_rmsd.py Progetto: josejames00/pytraj

 def test_noreference(self):
     from pytraj.datafiles import load_cpptraj_output, tz2_ortho_trajin
     traj = pt.iterload("./data/tz2.ortho.nc", "./data/tz2.ortho.parm7")
     cout = load_cpptraj_output(tz2_ortho_trajin + """
     rmsd first @CA perres range 2-7""")
     d = pt.rmsd_perres(traj,
                        ref=0,
                        mask='@CA',
                        resrange='2-7',
                        dtype='ndarray')
     aa_eq(cout[1:].values, d)

Esempio n. 2

File: test_rmsd.py Progetto: sridharkumarkannam/pytraj

 def test_noreference(self):
     from pytraj.datafiles import load_cpptraj_output, tz2_ortho_trajin
     traj = pt.iterload(fn("tz2.ortho.nc"), fn("tz2.ortho.parm7"))
     cout = load_cpptraj_output(tz2_ortho_trajin + """
     rmsd first @CA perres range 2-7""")
     d = pt.rmsd_perres(traj,
                        ref=0,
                        mask='@CA',
                        resrange='2-7',
                        dtype='ndarray')
     aa_eq(cout[1:].values, d)