def create_test_trj(uni, filename):
"""uses pyh5md library to write h5md file"""
with pyh5md.File(filename, 'w', creator='create_h5md_data.py') as f:
trajectory = f.particles_group('trajectory')
obsv = f.require_group('observables')
positions = pyh5md.element(trajectory, 'position', store='time',
data=uni.trajectory.ts.positions,
time=True)
f['particles/trajectory/position/value'].attrs['unit'] = 'Angstrom'
f['particles/trajectory/position/time'].attrs['unit'] = 'ps'
velocities = pyh5md.element(trajectory, 'velocity',
data=uni.trajectory.ts.velocities,
step_from=positions,
store='time', time=True)
f['particles/trajectory/velocity/value'].attrs['unit'] = 'Angstrom ps-1'
f['particles/trajectory/velocity/time'].attrs['unit'] = 'ps'
forces = pyh5md.element(trajectory, 'force',
data=uni.trajectory.ts.forces,
step_from=positions,
store='time', time=True)
f['particles/trajectory/force/value'].attrs['unit'] = 'kJ mol-1 Angstrom-1'
f['particles/trajectory/force/time'].attrs['unit'] = 'ps'
data_step = pyh5md.element(obsv, 'step',
data=uni.trajectory.ts.data['step'],
step_from=positions,
store='time', time=True)
data_lambda = pyh5md.element(obsv, 'lambda',
data=uni.trajectory.ts.data['lambda'],
step_from=positions,
store='time', time=True)
trajectory.create_box(dimension=3,
boundary=['periodic', 'periodic', 'periodic'],
store='time',
data=uni.trajectory.ts.triclinic_dimensions,
step_from=positions)
f['particles/trajectory/box/edges/value'].attrs['unit'] = 'Angstrom'
for ts in uni.trajectory:
trajectory.box.edges.append(uni.trajectory.ts.triclinic_dimensions,
ts.frame, time=ts.time)
positions.append(uni.trajectory.ts.positions,
ts.frame, time=ts.time)
velocities.append(uni.trajectory.ts.velocities,
ts.frame, time=ts.time)
forces.append(uni.trajectory.ts.forces,
ts.frame, time=ts.time)
data_step.append(uni.trajectory.ts.data['step'],
ts.frame, time=ts.time)
data_lambda.append(uni.trajectory.ts.data['lambda'],
ts.frame, time=ts.time)
def test_pyh5md_bench():
u = mda.Universe(TPR_xvf, H5MD_xvf)
ca = u.select_atoms("protein and name CA")
indices = ca.indices
with pyh5md.File(H5MD_xvf, 'r') as f:
trajectory = f.particles_group('trajectory')
for i in range(len(u.trajectory)):
u.trajectory[i]
assert_array_equal(
ca.positions,
pyh5md.element(trajectory, 'position').value[i, indices, :])
def create_test_trj(uni, filename):
"""uses pyh5md library to write h5md file"""
with pyh5md.File(filename, 'w', creator='dcd_to_h5md.py') as f:
trajectory = f.particles_group('trajectory')
obsv = f.require_group('observables')
ag = uni.select_atoms(
"(resid 1:29 or resid 60:121 or resid 160:214) and name CA")
indices = ag.indices
positions = pyh5md.element(trajectory,
'position',
store='time',
data=uni.trajectory.ts.positions[indices],
time=True)
f['particles/trajectory/position/value'].attrs['unit'] = 'Angstrom'
f['particles/trajectory/position/time'].attrs['unit'] = 'ps'
data_step = pyh5md.element(obsv,
'step',
data=uni.trajectory.ts.data['step'],
step_from=positions,
store='time',
time=True)
data_dt = pyh5md.element(obsv,
'dt',
data=uni.trajectory.ts.data['dt'],
step_from=positions,
store='time',
time=True)
trajectory.create_box(dimension=3,
boundary=['periodic', 'periodic', 'periodic'],
store='time',
data=uni.trajectory.ts.triclinic_dimensions,
step_from=positions)
f['particles/trajectory/box/edges/value'].attrs['unit'] = 'Angstrom'
for ts in uni.trajectory:
trajectory.box.edges.append(ts.triclinic_dimensions,
ts.frame,
time=ts.time)
positions.append(ts.positions[indices], ts.frame, time=ts.time)
data_step.append(ts.data['step'], ts.frame, time=ts.time)
data_dt.append(ts.data['dt'], ts.frame, time=ts.time)
def benchmark_pyh5md_rmsd(filename):
with pyh5md.File(filename, 'r') as f:
u = mda.Universe("testfiles/cobrotoxin.tpr", filename)
indices = u.select_atoms("protein and name CA").indices
trajectory = f.particles_group('trajectory')
observables = f.require_group('observables')
pos0 = pyh5md.element(trajectory, 'position').value[0, indices, :]
x_ref = pos0.copy()
n_frames = pyh5md.element(trajectory, 'position').value.shape[0]
total_io = 0
total_rmsd = 0
total_loop = -time.time()
for frame in range(n_frames):
start_io = time.time()
positions = pyh5md.element(trajectory, 'position').value[frame, indices]
velocities = pyh5md.element(trajectory, 'velocity').value[frame, indices]
forces = pyh5md.element(trajectory, 'force').value[frame, indices]
box = pyh5md.element(trajectory, 'box/edges').value[frame]
data_step = pyh5md.element(observables, 'step').value[frame]
data_lambda = pyh5md.element(observables, 'lambda').value[frame]
data_time = pyh5md.element(trajectory, 'position').time[frame]
total_io += time.time() - start_io
start_rmsd = time.time()
result = rmsd(positions, x_ref, superposition=True)
total_rmsd += time.time() - start_rmsd
total_loop += time.time()
return {"Loop": total_loop,
"Loop_per_frame": (total_loop/n_frames),
"I/O": total_io,
"I/O_per_frame": (total_io/n_frames),
"RMSD": total_rmsd,
"RMSD_per_frame": (total_rmsd/n_frames),
"Overhead": (total_loop - (total_io + total_rmsd)),
"Overhead_per_frame": ((total_loop - (total_io + total_rmsd))/n_frames)}
import pyh5md
import MDAnalysis as mda
from MDAnalysis.tests.datafiles import TRR
# Open an H5MD file to read
with pyh5md.File('TRR3.h5', 'r') as f:
# extract particles group
particles = f.particles_group('particles')
# extract particle postitions and velocities with pyh5md.element function
part_pos = pyh5md.element(particles, 'position')
part_vel = pyh5md.element(particles, 'velocity')
# extract observables data from f group
com = pyh5md.element(f, 'observables/center_of_mass')
mean_vel = pyh5md.element(f, 'observables/mean_velocity')
def __init__(self,
system,
filename,
store_position=True,
store_species=True,
store_state=False,
store_velocity=False,
store_force=False,
store_charge=False,
store_lambda=False,
store_res_id=True,
store_mass=True,
static_box=True,
is_adress=False,
group_name='atoms',
author='xxx',
email='xxx',
chunk_size=256,
is_single_prec=False,
do_sort=True):
"""
Args:
system: The system object.
filename: The name of hdf file name.
group_name: The name of atom groups. (default: 'atoms').
store_position: If set to True then position will be stored. (default: True)
store_species: If set to True then species will be stored. (default: True)
store_state: If set to True then state will be stored. (default: False)
store_velocity: If set to True then velocity will be stored. (default: False)
store_force: If set to True then force will be stored. (default: False)
store_charge: If set to True then charge will be stored. (default: False)
store_lambda: If set to True then lambda (AdResS) will be stored. (default: False)
store_res_id: If set to True then store res_id. (default: False)
store_mass: If set to True then store mass. (default: True)
static_box: If set to True then box is static (like in NVT ensemble) (default: True)
is_adress: If set to True then AdResS particles will be save instead of
coarse-grained.
author: The name of author of the file. (default: xxx)
email: The e-mail to author of that file. (default: xxx)
chunk_size: The size of data chunk. (default: 128)
is_single_prec: Use single precision instead of double.
do_sort: If set to True then HDF5 will be sorted on close.
"""
if not pmi.workerIsActive():
return
cxxinit(self, io_DumpH5MD, system, is_adress)
self.filename = filename
self.group_name = group_name
self.store_position = store_position
self.store_species = store_species
self.store_state = store_state
self.store_velocity = store_velocity
self.store_force = store_force
self.store_charge = store_charge
self.store_lambda = store_lambda
self.store_res_id = store_res_id
self.store_mass = store_mass
self.static_box = static_box
self.chunk_size = chunk_size
self.do_sort = do_sort
self.single_prec = is_single_prec
self.system = system
if pmi.isController:
if os.path.exists(filename):
basename = os.path.basename(filename)
dirname = os.path.dirname(filename)
new_filename = '{}/{}_{}'.format(dirname, int(py_time.time()),
os.path.basename(filename))
os.rename(filename, new_filename)
print('File {} exists, moved to {}'.format(
filename, new_filename))
try:
self.file = pyh5md.File(
filename,
'w',
creator='espressopp',
creator_version=espressopp.VersionLocal().info(),
author=author,
author_email=email,
driver='mpio',
comm=MPI.COMM_WORLD)
except AttributeError:
self.file = pyh5md.File(
filename,
'w',
creator='espressopp',
creator_version=espressopp.VersionLocal().info(),
author=author,
author_email=email)
self._system_data()
self.float_type = np.float32 if is_single_prec else np.float64
self.int_type = np.int32 if is_single_prec else np.int
part = self.file.particles_group(self.group_name)
self.particle_group = part
if self.static_box:
self.box = part.create_box(
dimension=3,
boundary=['periodic', 'periodic', 'periodic'],
store='fixed',
data=np.array([ed_i for ed_i in self.system.bc.boxL],
dtype=self.float_type))
else:
self.box = part.box(dimension=3,
boundary=['periodic', 'periodic', 'periodic'],
store='time',
time=True,
data=np.zeros(3, dtype=self.float_type))
self.id_e = pyh5md.element(part,
'id',
store='time',
time=True,
shape=(self.chunk_size, ),
maxshape=(None, ),
dtype=self.int_type,
fillvalue=-1)
if store_mass:
self.mass = pyh5md.element(part,
'mass',
store='time',
time=True,
maxshape=(None, ),
shape=(self.chunk_size, ),
dtype=self.float_type,
fillvalue=-1)
if self.store_position:
self.position = pyh5md.element(part,
'position',
store='time',
time=True,
maxshape=(None, 3),
shape=(self.chunk_size, 3),
dtype=self.float_type)
self.image = pyh5md.element(part,
'image',
store='time',
time=True,
maxshape=(None, 3),
shape=(self.chunk_size, 3),
dtype=self.float_type)
if self.store_species:
self.species = pyh5md.element(part,
'species',
store='time',
time=True,
maxshape=(None, ),
shape=(self.chunk_size, ),
dtype=self.int_type,
fillvalue=-1)
if self.store_state:
self.state = pyh5md.element(part,
'state',
store='time',
time=True,
maxshape=(None, ),
shape=(self.chunk_size, ),
dtype=self.int_type,
fillvalue=-1)
if self.store_velocity:
self.velocity = pyh5md.element(part,
'velocity',
store='time',
time=True,
maxshape=(None, 3),
shape=(self.chunk_size, 3),
dtype=self.float_type)
if self.store_force:
self.force = pyh5md.element(part,
'force',
store='time',
time=True,
maxshape=(None, 3),
shape=(self.chunk_size, 3),
dtype=self.float_type)
if self.store_charge:
self.charge = pyh5md.element(part,
'charge',
store='time',
time=True,
maxshape=(None, ),
shape=(self.chunk_size, ),
dtype=self.float_type,
fillvalue=-1)
if self.store_lambda:
self.lambda_adr = pyh5md.element(part,
'lambda_adr',
store='time',
time=True,
maxshape=(None, ),
shape=(self.chunk_size, ),
dtype=self.float_type,
fillvalue=-1)
if self.store_res_id:
self.res_id = pyh5md.element(part,
'res_id',
store='time',
time=True,
maxshape=(None, ),
shape=(self.chunk_size, ),
dtype=self.int_type,
fillvalue=-1)
self._system_data()
self.commTimer = 0.0
self.updateTimer = 0.0
self.writeTimer = 0.0
self.flushTimer = 0.0
self.closeTimer = 0.0
self.resizeCounter = 0
import numpy as np
import h5py
import pyh5md
import MDAnalysis as mda
from MDAnalysis.tests.datafiles import TPR_xvf, TRR_xvf
u = mda.Universe(TPR_xvf, TRR_xvf)
# open h5 file:
f = pyh5md.File('cobrotoxin.h5md', 'r')
# extract particles group
atoms = f.particles_group('trajectory')
# extract datasets from .h5 file with pyh5md.element function
box = pyh5md.element(atoms['box'], 'edges').value[:]
positions = pyh5md.element(atoms, 'positions').value[:]
velocities = pyh5md.element(atoms, 'velocities').value[:]
forces = pyh5md.element(atoms, 'forces').value[:]
n_atoms = pyh5md.element(atoms, 'n_atoms').value[()]
#TESTS
print('Box Dimensions test (True=Pass False=Fail):')
for ts, x in zip(u.trajectory, box):
print('Timestep', u.trajectory.ts.frame, np.allclose(u.trajectory.ts.triclinic_dimensions, x))
print('Positions test (True=Pass False=Fail):')
for ts, x in zip(u.trajectory, positions):
print('Timestep', u.trajectory.ts.frame, np.allclose(u.atoms.positions, x))
parser = argparse.ArgumentParser(description=__doc__)
parser.add_argument('file', type=str, help='H5MD datafile')
parser.add_argument('--plot',
action='store_true',
help='Display the result graphically')
parser.add_argument('--no-q',
action='store_true',
help='Do not use quaternion data')
args = parser.parse_args()
import numpy as np
import matplotlib.pyplot as plt
from transforms3d import quaternions
import pyh5md
with pyh5md.File(args.file, 'r') as f:
obs = f['observables']
u = pyh5md.element(obs, 'u').value[:]
if 'q' in obs:
q = pyh5md.element(obs, 'q').value[:]
else:
q = None
janus_vel = pyh5md.element(obs, 'janus_vel')
dt = janus_vel.time
janus_vel = janus_vel.value[:]
one_z = np.array([0., 0., 1.])
# Change of quaternion storage convention
if q is not None and not args.no_q:
tmp_s = q[:, 3].copy()
import pyh5md
import MDAnalysis as mda
from MDAnalysis.tests.datafiles import TPR_xvf, TRR_xvf
u = mda.Universe(TPR_xvf, TRR_xvf)
# Open a H5MD file to write
with pyh5md.File('cobrotoxin.h5md', 'w', creator='write_h5md.py') as f:
# Add a trajectory group into particles group
trajectory = f.particles_group('trajectory')
# Add the positions, velocities, forces, masses, n_atoms groups into the trajectory group
trajectory_positions = pyh5md.element(trajectory,
'positions',
store='time',
data=u.trajectory.ts.positions,
time=True)
trajectory_velocities = pyh5md.element(trajectory,
'velocities',
data=u.trajectory.ts.velocities,
step_from=trajectory_positions,
store='time',
time=True)
trajectory_forces = pyh5md.element(trajectory,
'forces',
data=u.trajectory.ts.forces,
step_from=trajectory_positions,
store='time',
time=True)
trajectory_n_atoms = pyh5md.element(trajectory,
import numpy as np
import pyh5md
import MDAnalysis as mda
from MDAnalysis.tests.datafiles import TRR
# Create the trajectory data
u = mda.Universe(TRR)
positions = u.atoms.positions
# Open a H5MD file to write
with pyh5md.File('TRR3.h5', 'w', author='Edis') as f:
ts = u.trajectory.ts
step_from = mda.lib.util.Namespace(step=ts.frame, time=ts.time)
# Add a trajectory group
particles = f.particles_group('particles')
# Add the position data element in the trajectory group
part_pos = pyh5md.element(particles,
'position',
step_from=step_from,
store='time',
shape=positions.shape,
dtype=positions.dtype,
time=True)
# Add the velocity data element into the trajectory group
part_vel = pyh5md.element(particles,
'velocity',
step_from=step_from,
store='time',
import numpy as np
import pyh5md
import MDAnalysis as mda
from MDAnalysis.tests.datafiles import TRR
# initialize stock TRR example:
u = mda.Universe(TRR)
# open h5 file:
f = pyh5md.File('TRR3.h5', 'r')
# extract particles group
particles = f.particles_group('particles')
# extract particle postitions and velocities with pyh5md.element function
part_pos = pyh5md.element(particles, 'position').value[:]
part_vel = pyh5md.element(particles, 'velocity').value[:]
# extract observables data from f group
com = pyh5md.element(f, 'observables/center_of_mass').value[:]
mean_vel = pyh5md.element(f, 'observables/mean_velocity').value[:]
f.close()
#TEST POSITION
print('positions tests:')
for ts in range(len(u.trajectory)):
diff = u.trajectory[ts].positions - part_pos[ts, :, :]
if np.all(diff) == np.all(np.zeros(u.atoms.positions.shape)):
print('Timestep:', ts, 'Pass')
else:
print('Fail')