Esempio n. 1
0
    def test_frame_write_xtc_mdtraj(self):
        try:
            os.remove("water_test2.xtc")
        except IOError:
            pass

        logging.disable(logging.WARNING)
        frame = Frame(gro="test/data/water.gro", xtc="test/data/water.xtc",
                      xtc_reader="mdtraj")
        logging.disable(logging.NOTSET)

        while frame.next_frame():
            frame.write_xtc("water_test2.xtc")
Esempio n. 2
0
    def test_frame_write_xtc_mdtraj(self):
        try:
            os.remove("water_test2.xtc")
        except IOError:
            pass

        logging.disable(logging.WARNING)
        frame = Frame(gro="test/data/water.gro",
                      xtc="test/data/water.xtc",
                      xtc_reader="mdtraj")
        logging.disable(logging.NOTSET)

        while frame.next_frame():
            frame.write_xtc("water_test2.xtc")