def _amber_to_gromacs(self):
# Load prmtop and inpcrd as a Structure
parmstruct = load_file(self.outprefix + ".prmtop",
xyz=self.outprefix + ".inpcrd",
structure=True)
# Save .gro coordinate file
GromacsGroFile.write(struct=parmstruct, dest=self.outprefix + ".gro")
# Save .top topology and parameter file
grotop = GromacsTopologyFile.from_structure(parmstruct, copy=False)
grotop.write(dest=self.outprefix + ".top", parameters="inline")
def test_gro_velocities(self):
""" Test parsing and writing GROMACS GRO files with velocities """
gro = load_file(get_fn('1aki.ff99sbildn.gro'))
self.assertIsInstance(gro, Structure)
vel = np.random.rand(len(gro.atoms), 3)
gro.velocities = vel
fn = get_fn('test.gro', written=True)
gro.save(fn)
self.assertTrue(GromacsGroFile.id_format(fn))
gro.save(fn, overwrite=True, precision=8)
self.assertTrue(GromacsGroFile.id_format(fn))
with open(fn) as f:
tmp = GromacsGroFile.parse(f)
np.testing.assert_allclose(vel, tmp.velocities, atol=1e-8)
def testWriteGroFile(self):
""" Tests writing GRO file """
gro = GromacsGroFile.parse(get_fn('1aki.ff99sbildn.gro'))
GromacsGroFile.write(gro, get_fn('1aki.ff99sbildn.gro', written=True))
gro = load_file(get_fn('1aki.ff99sbildn.gro', written=True))
self.assertIsInstance(gro, Structure)
self.assertEqual(len(gro.atoms), 1960)
self.assertEqual(len(gro.residues), 129)
self.assertAlmostEqual(gro.atoms[0].xx, 44.6)
self.assertAlmostEqual(gro.atoms[0].xy, 49.86)
self.assertAlmostEqual(gro.atoms[0].xz, 18.10)
self.assertAlmostEqual(gro.atoms[1959].xx, 50.97)
self.assertAlmostEqual(gro.atoms[1959].xy, 39.80)
self.assertAlmostEqual(gro.atoms[1959].xz, 38.64)
self.assertAlmostEqual(gro.box[0], 74.1008)
self.assertAlmostEqual(gro.box[1], 74.10080712)
self.assertAlmostEqual(gro.box[2], 74.10074585)
self.assertAlmostEqual(gro.box[3], 70.52882666)
self.assertAlmostEqual(gro.box[4], 109.47126278)
self.assertAlmostEqual(gro.box[5], 70.52875398)
def testReadWriteHighPrecisionGroFile(self):
""" Tests reading/writing high-precision GRO files """
gro = GromacsGroFile.parse(get_fn('1aki.ff99sbildn.gro'))
GromacsGroFile.write(gro, get_fn('1aki.ff99sbildn_highprec.gro',
written=True),
precision=6)
self.assertTrue(diff_files(get_saved_fn('1aki.ff99sbildn_highprec.gro'),
get_fn('1aki.ff99sbildn_highprec.gro',
written=True)
)
)
gro2 = GromacsGroFile.parse(get_fn('1aki.ff99sbildn_highprec.gro',
written=True))
gro3 = load_file(get_fn('1aki.ff99sbildn_highprec.gro', written=True))
self.assertIsInstance(gro3, Structure)
for a1, a2, a3 in zip(gro.atoms, gro2.atoms, gro3.atoms):
self.assertEqual(a1.name, a2.name)
self.assertEqual(a3.name, a2.name)
self.assertEqual(a1.xx, a2.xx)
self.assertEqual(a3.xx, a2.xx)
self.assertEqual(a1.xy, a2.xy)
self.assertEqual(a3.xy, a2.xy)
self.assertEqual(a1.xz, a2.xz)
self.assertEqual(a3.xz, a2.xz)
async def _run_grompp(self, projname: str) -> str:
# Writing files for grompp
gro_path = os.path.join(self.working_dir, f"{projname}.gro")
top_path = os.path.join(self.working_dir, f"{projname}.top")
mdp_path = os.path.join(self.working_dir, f"{projname}.mdp")
tpr_path = os.path.join(self.working_dir, f"{projname}.tpr")
GromacsGroFile.write(self.gro_struct, gro_path)
with open(top_path, "w") as file:
file.write(self.topology)
self.mdp.write_mdp(mdp_path)
command_list = [*self.grompp_cmd, "-f", mdp_path, "-c",
gro_path, "-p", top_path, "-o", tpr_path]
self.logger.debug("grompp-ing trajectory %s with command %s", projname,
command_list)
grompp_proc = subprocess.Popen(command_list, cwd=self.working_dir,
stderr=subprocess.PIPE,
stdout=subprocess.PIPE)
# Wait for it to finish
while grompp_proc.poll() is None:
# Non-blocking sleep
await asyncio.sleep(0.1)
if grompp_proc.returncode != 0:
stdout, stderr = grompp_proc.communicate()
stdout_msg = stdout.decode('ascii')
stderror_msg = stderr.decode('ascii')
self.logger.error("Trajectory %s exited fatally when grompp-ing:\n"
"stdout: %s\n stderr: %s", projname, stdout_msg,
stderror_msg)
raise RuntimeError(f"grompp of {projname} failed")
return tpr_path
def testReadGroFile(self):
""" Tests reading GRO file """
gro = GromacsGroFile.parse(get_fn('1aki.ff99sbildn.gro'))
self.assertIsInstance(gro, Structure)
self.assertEqual(len(gro.atoms), 1960)
self.assertEqual(len(gro.residues), 129)
self.assertAlmostEqual(gro.atoms[0].xx, 44.6)
self.assertAlmostEqual(gro.atoms[0].xy, 49.86)
self.assertAlmostEqual(gro.atoms[0].xz, 18.10)
self.assertAlmostEqual(gro.atoms[1959].xx, 50.97)
self.assertAlmostEqual(gro.atoms[1959].xy, 39.80)
self.assertAlmostEqual(gro.atoms[1959].xz, 38.64)
self.assertAlmostEqual(gro.box[0], 74.1008)
self.assertAlmostEqual(gro.box[1], 74.10080712)
self.assertAlmostEqual(gro.box[2], 74.10074585)
self.assertAlmostEqual(gro.box[3], 70.52882666)
self.assertAlmostEqual(gro.box[4], 109.47126278)
self.assertAlmostEqual(gro.box[5], 70.52875398)
# Check atomic number and mass assignment
self.assertEqual(gro.atoms[0].atomic_number, 7)
self.assertEqual(gro.atoms[0].mass, 14.0067)
def __init__(self, inputs: dict, working_dir: str = None):
super().__init__(inputs, working_dir)
self.grompp_cmd = inputs["grompp_cmd"].split()
self.mdp = MDPHandler(inputs["mdp_file"])
self.gro_struct = GromacsGroFile.parse(inputs["gro_file"], skip_bonds=True)
# This is a hacky way of getting around parmed's Structure. Structure
# implements a correct deep copy in __copy__, but does not implement
# __deepcopy__, and the default behavior is incorrect. Since
# GromacsEngine gets deep copied, we need the correct version to be called.
# See https://github.com/ParmEd/ParmEd/issues/1205 for if this can be
# safely removed
self.gro_struct.__deepcopy__ = lambda memo_dict: self.gro_struct.__copy__()
with open(inputs["top_file"], "r") as file:
self.topology = file.read()
self.set_delta_t(inputs["delta_t"])
self.should_pin = inputs["should_pin"]
def test_gro_detection(self):
""" Tests automatic detection of GROMACS GRO files """
fn = get_fn('candidate.gro', written=True)
with open(fn, 'w') as f:
f.write('Some title\n 1000\n aISNot a valid format\n')
self.assertFalse(GromacsGroFile.id_format(fn))
