Python get_fn Examples

Example #1

File: test_utils.py Project: rsdefever/ramtools

 def test_make_ndx(self):
     gromacs_tools.make_ndx(get_fn('tip3p.gro'), 'resname SOL',
                            'resname SOL', 'index.ndx')

Example #2

File: test_utils.py Project: rsdefever/ramtools

 def test_read_xvg(self):
     xvg = read_xvg(get_fn('energy.xvg'))

Example #3

File: base_test.py Project: rmatsum836/ramtools

    def gph_pore(self):
        trj = md.load(get_fn('nvt_small.trr'), top=get_fn('nvt.gro'))

        return trj

Example #4

File: base_test.py Project: rmatsum836/ramtools

    def water_trj(self):
        trj = md.load(get_fn('spce.trr'), top=get_fn('water_spce.gro'))

        return trj

Example #5

    def water_trj(self):
        trj = md.load(get_fn('tip3p.xtc'), top=get_fn('tip3p.gro'))

        return trj

Example #6

File: test_transport.py Project: rsdefever/ramtools

    def test_hfshear(self, water_trj):
        xvg = get_fn('energy.xvg')

        calc_transport.calc_hfshear(xvg, water_trj, temperature=300)

Example #7

 def test_make_ndx(self):
     gromacs_tools.make_ndx(get_fn('water_spce.gro'), 'resname SOL',
                            'resname SOL', 'index.ndx')