# Path: tests/datafiles.py
# def datafile(name):
#     return resource_filename(__name__, os.path.join("data", name))


import gromacs
import pytest
from numpy.testing import assert_equal
from ..datafiles import datafile

        if autoconvert:
            assert_equal(mdp['include'], ['-I.', '-I..', '-I../top'])
            assert_equal(mdp['define'], '-DPOSRES')
        else:
            assert mdp['include'] == '-I. -I.. -I../top'
            assert mdp['define'] == '-DPOSRES'
        assert mdp['integrator'] == 'cg'
        assert mdp['emtol'] == conv(500)
        assert mdp['emstep'] == conv(0.01)
        assert mdp['nsteps'] == conv(1000)
        assert mdp['nstcgsteep'] == conv(100)
        assert mdp['constraints'] == 'none'
        assert mdp['nstcomm'] == conv(1)
        assert mdp['cutoff-scheme'] == 'Verlet'
        assert mdp['vdwtype'] == 'cutoff'
        assert mdp['coulombtype'] == 'PME'
        assert mdp['ns_type'] == 'grid'
        assert mdp['rlist'] == conv(1.0)
        assert mdp['rcoulomb'] == conv(1.0)
        assert mdp['rvdw'] == conv(1.0)
        assert mdp['rvdw-switch'] == conv(0.8)
        assert mdp['Tcoupl'] == 'no'
        assert mdp['Pcoupl'] == 'no'
        assert mdp['gen_vel'] == 'no'
        assert mdp['nstxout'] == conv(0)

    def test_comments(self, CUSTOM_EM_MDP):
        mdp, _ = CUSTOM_EM_MDP


# Path: tests/datafiles.py
# def datafile(name):
#     return resource_filename(__name__, os.path.join("data", name))


# Path: tests/fileformats/test_mdp.py
import gromacs
import pytest
from numpy.testing import assert_equal
from ..datafiles import datafile


        if autoconvert:
            assert_equal(mdp['include'], ['-I.', '-I..', '-I../top'])
            assert_equal(mdp['define'], '-DPOSRES')
        else:
            assert mdp['include'] == '-I. -I.. -I../top'
            assert mdp['define'] == '-DPOSRES'
        assert mdp['integrator'] == 'cg'
        assert mdp['emtol'] == conv(500)
        assert mdp['emstep'] == conv(0.01)
        assert mdp['nsteps'] == conv(1000)
        assert mdp['nstcgsteep'] == conv(100)
        assert mdp['constraints'] == 'none'
        assert mdp['nstcomm'] == conv(1)
        assert mdp['cutoff-scheme'] == 'Verlet'
        assert mdp['vdwtype'] == 'cutoff'
        assert mdp['coulombtype'] == 'PME'
        assert mdp['ns_type'] == 'grid'
        assert mdp['rlist'] == conv(1.0)
        assert mdp['rcoulomb'] == conv(1.0)
        assert mdp['rvdw'] == conv(1.0)
        assert mdp['rvdw-switch'] == conv(0.8)
        assert mdp['Tcoupl'] == 'no'
        assert mdp['Pcoupl'] == 'no'
        assert mdp['gen_vel'] == 'no'
        assert mdp['nstxout'] == conv(0)

    def test_comments(self, CUSTOM_EM_MDP):
        mdp, _ = CUSTOM_EM_MDP


        assert mdp['C0001'] == 'custom EM'