def run(parm_file_name,
traj_file_name,
asu_prmtop_file_name,
asu_rst7_file_name,
prop_a, prob_b, prop_c,
target_unit_cell,
atoms_per_uc,
wrap,
buffer,
spacegroup = ' '):
print "loading prmtop %s" %parm_file_name
parm = AmberParm(parm_file_name)
print "loading trajec %s" %traj_file_name
traj = NetCDFTraj.open_old(traj_file_name)
n_frames = traj.frame
U, invU, UCbox = get_U_invU(asu_rst7_file_name)
start_atm, end_atm = calc_start_end_atm(atoms_per_uc, target_unit_cell,
prop_a, prop_b, prop_c)
for frame in range(n_frames):
# for frame in range(0,1):
coords = traj.coordinates(frame)
frac_crds = get_frac_crds(coords, traj, U)
cntred_frac_crds = center_frac_coords(frac_crds, parm, start_atm, end_atm)
print frame
if wrap:
wrap_coords(parm, frac_crds, cntred_frac_crds, prop_a, prop_b, prop_c, buffer, solvent=True)
atom_selection = select_atoms(cntred_frac_crds, parm, buffer, solvent=True)
frac_crds = rev_translate_frac_crds(frac_crds, target_unit_cell, prop_a, prop_b, prop_c)
coords = get_cart_crds(frac_crds, traj, invU).flatten()
write_pdb(coords, parm, atom_selection, 'PDBDATA_UC%02d/%04d' %(target_unit_cell,frame), UCbox, spacegroup)
# import code; code.interact(local=dict(globals(), **locals()))
return atom_selection
def testScientificPython(self):
""" Test ScientificPython parsing """
import chemistry.amber as amber
if utils.has_scientific():
amber.use('Scientific')
from chemistry.amber.netcdffiles import NetCDFTraj, NetCDFRestart
traj = NetCDFTraj.open_old(get_fn('tz2.truncoct.nc'))
self._check_traj(traj)
rst = NetCDFRestart.open_old(get_fn('ncinpcrd.rst7'))
self._check_rst(rst)
else:
self.assertRaises(ImportError, lambda: amber.use('Scientific'))
def testScientificPython(self):
""" Test ScientificPython parsing """
import chemistry.amber as amber
if utils.has_scientific():
amber.use('Scientific')
from chemistry.amber.netcdffiles import NetCDFTraj, NetCDFRestart
traj = NetCDFTraj.open_old(get_fn('tz2.truncoct.nc'))
self._check_traj(traj)
rst = NetCDFRestart.open_old(get_fn('ncinpcrd.rst7'))
self._check_rst(rst)
else:
self.assertRaises(ImportError, lambda: amber.use('Scientific'))
def report(self, simulation, state):
"""Generate a report.
Parameters
----------
simulation : :class:`app.Simulation`
The Simulation to generate a report for
state : :class:`mm.State`
The current state of the simulation
"""
global VELUNIT, FRCUNIT
if self.crds:
crds = state.getPositions().value_in_unit(u.angstrom)
if self.vels:
vels = state.getVelocities().value_in_unit(VELUNIT)
if self.frcs:
frcs = state.getForces().value_in_unit(FRCUNIT)
if self._out is None:
# This must be the first frame, so set up the trajectory now
if self.crds:
atom = len(crds)
elif self.vels:
atom = len(vels)
elif self.frcs:
atom = len(frcs)
self.uses_pbc = simulation.topology.getUnitCellDimensions(
) is not None
self._out = NetCDFTraj.open_new(
self.fname,
atom,
self.uses_pbc,
self.crds,
self.vels,
self.frcs,
title="ParmEd-created trajectory using OpenMM")
if self.uses_pbc:
vecs = state.getPeriodicBoxVectors()
lengths, angles = box_vectors_to_lengths_and_angles(*vecs)
self._out.add_cell_lengths_angles(
lengths.value_in_unit(u.angstrom),
angles.value_in_unit(u.degree))
# Add the coordinates, velocities, and/or forces as needed
if self.crds:
self._out.add_coordinates(crds)
if self.vels:
# The velocities get scaled right before writing
self._out.add_velocities(vels)
if self.frcs:
self._out.add_forces(frcs)
# Now it's time to add the time.
self._out.add_time(state.getTime().value_in_unit(u.picosecond))
def run(parm_file_name,
traj_file_name,
asu_prmtop_file_name,
asu_rst7_file_name,
prop_a,
prob_b,
prop_c,
target_unit_cell,
atoms_per_uc,
wrap,
buffer,
spacegroup=' '):
parm = AmberParm(parm_file_name)
traj = NetCDFTraj.open_old(traj_file_name)
n_frames = traj.frame
U, invU, UCbox = get_U_invU(asu_rst7_file_name)
start_atm, end_atm = calc_start_end_atm(atoms_per_uc, target_unit_cell,
prop_a, prop_b, prop_c)
# for frame in range(n_frames):
# parm = AmberParm(parm_file_name)
for frame in range(0, 1):
coords = traj.coordinates(frame)
frac_crds = get_frac_crds(coords, traj, U)
cntred_frac_crds = center_frac_coords(frac_crds, parm, start_atm,
end_atm)
# atom_selection1 = select_atoms(cntred_frac_crds, parm, buffer, solvent=True)
print frame
# print atom_selection1
# print frac_crds[9794]
# print cntred_frac_crds[9794]
# if wrap:
# wrap_coords(parm, frac_crds, cntred_frac_crds, prop_a, prop_b, prop_c, buffer, solvent=True)
atom_selection = select_atoms(cntred_frac_crds,
parm,
buffer,
solvent=True)
frac_crds = rev_translate_frac_crds(frac_crds, target_unit_cell,
prop_a, prop_b, prop_c)
coords = get_cart_crds(frac_crds, traj, invU).flatten()
# print atom_selection
# print cntred_frac_crds[9794]
write_pdb(coords, parm, atom_selection,
'uc%d_frame%d' % (target_unit_cell, frame), UCbox,
spacegroup)
# write_pdb(coords, parm, atom_selection1, 'uc%d_frame%d_nowrap' %(target_unit_cell,frame))
write_amber_files(coords, parm,
'uc%d_frame%d' % (target_unit_cell, frame),
atom_selection)
# import code; code.interact(local=dict(globals(), **locals()))
return atom_selection
def report(self, simulation, state):
"""Generate a report.
Parameters
----------
simulation : :class:`app.Simulation`
The Simulation to generate a report for
state : :class:`mm.State`
The current state of the simulation
"""
global VELUNIT, FRCUNIT
if self.crds:
crds = state.getPositions().value_in_unit(u.angstrom)
if self.vels:
vels = state.getVelocities().value_in_unit(VELUNIT)
if self.frcs:
frcs = state.getForces().value_in_unit(FRCUNIT)
if self._out is None:
# This must be the first frame, so set up the trajectory now
if self.crds:
atom = len(crds)
elif self.vels:
atom = len(vels)
elif self.frcs:
atom = len(frcs)
self.uses_pbc = simulation.topology.getUnitCellDimensions() is not None
self._out = NetCDFTraj.open_new(
self.fname, atom, self.uses_pbc, self.crds, self.vels,
self.frcs, title="ParmEd-created trajectory using OpenMM"
)
if self.uses_pbc:
vecs = state.getPeriodicBoxVectors()
lengths, angles = box_vectors_to_lengths_and_angles(*vecs)
self._out.add_cell_lengths_angles(lengths.value_in_unit(u.angstrom),
angles.value_in_unit(u.degree))
# Add the coordinates, velocities, and/or forces as needed
if self.crds:
self._out.add_coordinates(crds)
if self.vels:
# The velocities get scaled right before writing
self._out.add_velocities(vels)
if self.frcs:
self._out.add_forces(frcs)
# Now it's time to add the time.
self._out.add_time(state.getTime().value_in_unit(u.picosecond))
def run(parm_file_name,
traj_file_name,
asu_prmtop_file_name,
asu_rst7_file_name,
prop_a, prob_b, prop_c,
target_unit_cell,
atoms_per_uc,
wrap,
buffer,
spacegroup = ' '):
parm = AmberParm(parm_file_name)
traj = NetCDFTraj.open_old(traj_file_name)
n_frames = traj.frame
U, invU, UCbox = get_U_invU(asu_rst7_file_name)
start_atm, end_atm = calc_start_end_atm(atoms_per_uc, target_unit_cell,
prop_a, prop_b, prop_c)
# for frame in range(n_frames):
# parm = AmberParm(parm_file_name)
for frame in range(0,1):
coords = traj.coordinates(frame)
frac_crds = get_frac_crds(coords, traj, U)
cntred_frac_crds = center_frac_coords(frac_crds, parm, start_atm, end_atm)
# atom_selection1 = select_atoms(cntred_frac_crds, parm, buffer, solvent=True)
print frame
# print atom_selection1
# print frac_crds[9794]
# print cntred_frac_crds[9794]
# if wrap:
# wrap_coords(parm, frac_crds, cntred_frac_crds, prop_a, prop_b, prop_c, buffer, solvent=True)
atom_selection = select_atoms(cntred_frac_crds, parm, buffer, solvent=True)
frac_crds = rev_translate_frac_crds(frac_crds, target_unit_cell, prop_a, prop_b, prop_c)
coords = get_cart_crds(frac_crds, traj, invU).flatten()
# print atom_selection
# print cntred_frac_crds[9794]
write_pdb(coords, parm, atom_selection, 'uc%d_frame%d' %(target_unit_cell,frame), UCbox, spacegroup)
# write_pdb(coords, parm, atom_selection1, 'uc%d_frame%d_nowrap' %(target_unit_cell,frame))
write_amber_files(coords, parm, 'uc%d_frame%d' %(target_unit_cell,frame), atom_selection)
# import code; code.interact(local=dict(globals(), **locals()))
return atom_selection
def report(self, simulation, state):
"""Generate a report.
Parameters:
- simulation (Simulation) The Simulation to generate a report for
- state (State) The current state of the simulation
"""
global RADDEG, VELUNIT, FRCUNIT
if self._out is None:
# This must be the first frame, so set up the trajectory now
self._out = NetCDFTraj.open_new(
self.fname,
self.atom,
self.uses_pbc,
self.crds,
self.vels,
self.frcs,
title="ParmEd-created trajectory using OpenMM",
)
if self.uses_pbc:
vecs = state.getPeriodicBoxVectors()
lengths, angles = _process_box_vectors(*vecs)
self._out.add_cell_lengths_angles(lengths, angles)
# Add the coordinates, velocities, and/or forces as needed
if self.crds:
self._out.add_coordinates(state.getPositions().value_in_unit(u.angstrom))
if self.vels:
vels = state.getVelocities().value_in_unit(VELUNIT)
# Divide by the scaling factor (works if vels is a list of Vec3's)
vels = [v / self._out.velocity_scale for v in vels]
self._out.add_velocities(vels)
if self.frcs:
frcs = state.getForces().value_in_unit(FRCUNIT)
self._out.add_forces(frcs)
# Now it's time to add the time.
self._out.add_time(state.getTime().value_in_unit(u.picosecond))
