def testComputePBCVectors(self):
""" Tests computing periodic box vectors """
deg90 = 90 * degrees
vecs = computePeriodicBoxVectors(1, 2, 3, deg90, deg90, deg90)
a, b, c = vecs
self.assertAlmostEqual(a[0] / nanometers, 1)
self.assertAlmostEqual(a[1] / nanometers, 0)
self.assertAlmostEqual(a[2] / nanometers, 0)
self.assertAlmostEqual(b[0] / nanometers, 0)
self.assertAlmostEqual(b[1] / nanometers, 2)
self.assertAlmostEqual(b[2] / nanometers, 0)
self.assertAlmostEqual(c[0] / nanometers, 0)
self.assertAlmostEqual(c[1] / nanometers, 0)
self.assertAlmostEqual(c[2] / nanometers, 3)
# Make sure round-trip works
la, lb, lc, al, be, ga = computeLengthsAndAngles(vecs)
self.assertAlmostEqual(la, 1)
self.assertAlmostEqual(lb, 2)
self.assertAlmostEqual(lc, 3)
self.assertAlmostEqual(al, math.pi / 2)
self.assertAlmostEqual(be, math.pi / 2)
self.assertAlmostEqual(ga, math.pi / 2)
# Now test a truncated octahedron. Can't do a simple round-trip though,
# due to the reduced form. So test the *second* round-trip, which should
# yield the same measurements
vecs = computePeriodicBoxVectors(4.24388485, 4.24388485, 4.24388485,
109.4712190 * degrees,
109.4712190 * degrees,
109.4712190 * degrees)
la, lb, lc, al, be, ga = computeLengthsAndAngles(vecs)
vecs2 = computePeriodicBoxVectors(la, lb, lc, al, be, ga)
la2, lb2, lc2, al2, be2, ga2 = computeLengthsAndAngles(vecs2)
# Now make sure that the round-trip worked
self.assertAlmostEqual(strip_units(la), strip_units(la2))
self.assertAlmostEqual(strip_units(lb), strip_units(lb2))
self.assertAlmostEqual(strip_units(lc), strip_units(lc2))
self.assertAlmostEqual(strip_units(al), strip_units(al2))
self.assertAlmostEqual(strip_units(be), strip_units(be2))
self.assertAlmostEqual(strip_units(ga), strip_units(ga2))
# Check that the vectors are the same
a1, a2, a3 = vecs
b1, b2, b3 = vecs2
for x, y in zip(a1, b1):
self.assertAlmostEqual(strip_units(x), strip_units(y))
for x, y in zip(a2, b2):
self.assertAlmostEqual(strip_units(x), strip_units(y))
for x, y in zip(a3, b3):
self.assertAlmostEqual(strip_units(x), strip_units(y))
def testComputePBCVectors(self):
""" Tests computing periodic box vectors """
deg90 = 90 * degrees
vecs = computePeriodicBoxVectors(1, 2, 3, deg90, deg90, deg90)
a, b, c = vecs
self.assertAlmostEqual(a[0]/nanometers, 1)
self.assertAlmostEqual(a[1]/nanometers, 0)
self.assertAlmostEqual(a[2]/nanometers, 0)
self.assertAlmostEqual(b[0]/nanometers, 0)
self.assertAlmostEqual(b[1]/nanometers, 2)
self.assertAlmostEqual(b[2]/nanometers, 0)
self.assertAlmostEqual(c[0]/nanometers, 0)
self.assertAlmostEqual(c[1]/nanometers, 0)
self.assertAlmostEqual(c[2]/nanometers, 3)
# Make sure round-trip works
la, lb, lc, al, be, ga = computeLengthsAndAngles(vecs)
self.assertAlmostEqual(la, 1)
self.assertAlmostEqual(lb, 2)
self.assertAlmostEqual(lc, 3)
self.assertAlmostEqual(al, math.pi / 2)
self.assertAlmostEqual(be, math.pi / 2)
self.assertAlmostEqual(ga, math.pi / 2)
# Now test a truncated octahedron. Can't do a simple round-trip though,
# due to the reduced form. So test the *second* round-trip, which should
# yield the same measurements
vecs = computePeriodicBoxVectors(4.24388485, 4.24388485, 4.24388485,
109.4712190*degrees, 109.4712190*degrees, 109.4712190*degrees)
la, lb, lc, al, be, ga = computeLengthsAndAngles(vecs)
vecs2 = computePeriodicBoxVectors(la, lb, lc, al, be, ga)
la2, lb2, lc2, al2, be2, ga2 = computeLengthsAndAngles(vecs2)
# Now make sure that the round-trip worked
self.assertAlmostEqual(strip_units(la), strip_units(la2))
self.assertAlmostEqual(strip_units(lb), strip_units(lb2))
self.assertAlmostEqual(strip_units(lc), strip_units(lc2))
self.assertAlmostEqual(strip_units(al), strip_units(al2))
self.assertAlmostEqual(strip_units(be), strip_units(be2))
self.assertAlmostEqual(strip_units(ga), strip_units(ga2))
# Check that the vectors are the same
a1, a2, a3 = vecs
b1, b2, b3 = vecs2
for x, y in zip(a1, b1):
self.assertAlmostEqual(strip_units(x), strip_units(y))
for x, y in zip(a2, b2):
self.assertAlmostEqual(strip_units(x), strip_units(y))
for x, y in zip(a3, b3):
self.assertAlmostEqual(strip_units(x), strip_units(y))
def writeHeader(topology, file=sys.stdout, entry=None):
"""Write out the header for a PDBx/mmCIF file.
Parameters
----------
topology : Topology
The Topology defining the molecular system being written
file : file=stdout
A file to write the file to
entry : str=None
The entry ID to assign to the CIF file
"""
if entry is not None:
print('data_%s' % entry, file=file)
else:
print('data_cell', file=file)
print("# Created with OpenMM %s, %s" %
(Platform.getOpenMMVersion(), str(date.today())),
file=file)
print('#', file=file)
vectors = topology.getPeriodicBoxVectors()
if vectors is not None:
a, b, c, alpha, beta, gamma = computeLengthsAndAngles(vectors)
RAD_TO_DEG = 180 / math.pi
print('_cell.length_a %10.4f' % (a * 10), file=file)
print('_cell.length_b %10.4f' % (b * 10), file=file)
print('_cell.length_c %10.4f' % (c * 10), file=file)
print('_cell.angle_alpha %10.4f' % (alpha * RAD_TO_DEG),
file=file)
print('_cell.angle_beta %10.4f' % (beta * RAD_TO_DEG), file=file)
print('_cell.angle_gamma %10.4f' % (gamma * RAD_TO_DEG),
file=file)
print('##', file=file)
print('loop_', file=file)
print('_atom_site.group_PDB', file=file)
print('_atom_site.id', file=file)
print('_atom_site.type_symbol', file=file)
print('_atom_site.label_atom_id', file=file)
print('_atom_site.label_alt_id', file=file)
print('_atom_site.label_comp_id', file=file)
print('_atom_site.label_asym_id', file=file)
print('_atom_site.label_entity_id', file=file)
print('_atom_site.label_seq_id', file=file)
print('_atom_site.pdbx_PDB_ins_code', file=file)
print('_atom_site.Cartn_x', file=file)
print('_atom_site.Cartn_y', file=file)
print('_atom_site.Cartn_z', file=file)
print('_atom_site.occupancy', file=file)
print('_atom_site.B_iso_or_equiv', file=file)
print('_atom_site.Cartn_x_esd', file=file)
print('_atom_site.Cartn_y_esd', file=file)
print('_atom_site.Cartn_z_esd', file=file)
print('_atom_site.occupancy_esd', file=file)
print('_atom_site.B_iso_or_equiv_esd', file=file)
print('_atom_site.pdbx_formal_charge', file=file)
print('_atom_site.auth_seq_id', file=file)
print('_atom_site.auth_comp_id', file=file)
print('_atom_site.auth_asym_id', file=file)
print('_atom_site.auth_atom_id', file=file)
print('_atom_site.pdbx_PDB_model_num', file=file)
def writeHeader(topology, file=sys.stdout, entry=None):
"""Write out the header for a PDBx/mmCIF file.
Parameters
----------
topology : Topology
The Topology defining the molecular system being written
file : file=stdout
A file to write the file to
entry : str=None
The entry ID to assign to the CIF file
"""
if entry is not None:
print('data_%s' % entry, file=file)
else:
print('data_cell', file=file)
print("# Created with OpenMM %s, %s" % (Platform.getOpenMMVersion(), str(date.today())), file=file)
print('#', file=file)
vectors = topology.getPeriodicBoxVectors()
if vectors is not None:
a, b, c, alpha, beta, gamma = computeLengthsAndAngles(vectors)
RAD_TO_DEG = 180/math.pi
print('_cell.length_a %10.4f' % (a*10), file=file)
print('_cell.length_b %10.4f' % (b*10), file=file)
print('_cell.length_c %10.4f' % (c*10), file=file)
print('_cell.angle_alpha %10.4f' % (alpha*RAD_TO_DEG), file=file)
print('_cell.angle_beta %10.4f' % (beta*RAD_TO_DEG), file=file)
print('_cell.angle_gamma %10.4f' % (gamma*RAD_TO_DEG), file=file)
print('##', file=file)
print('loop_', file=file)
print('_atom_site.group_PDB', file=file)
print('_atom_site.id', file=file)
print('_atom_site.type_symbol', file=file)
print('_atom_site.label_atom_id', file=file)
print('_atom_site.label_alt_id', file=file)
print('_atom_site.label_comp_id', file=file)
print('_atom_site.label_asym_id', file=file)
print('_atom_site.label_entity_id', file=file)
print('_atom_site.label_seq_id', file=file)
print('_atom_site.pdbx_PDB_ins_code', file=file)
print('_atom_site.Cartn_x', file=file)
print('_atom_site.Cartn_y', file=file)
print('_atom_site.Cartn_z', file=file)
print('_atom_site.occupancy', file=file)
print('_atom_site.B_iso_or_equiv', file=file)
print('_atom_site.Cartn_x_esd', file=file)
print('_atom_site.Cartn_y_esd', file=file)
print('_atom_site.Cartn_z_esd', file=file)
print('_atom_site.occupancy_esd', file=file)
print('_atom_site.B_iso_or_equiv_esd', file=file)
print('_atom_site.pdbx_formal_charge', file=file)
print('_atom_site.auth_seq_id', file=file)
print('_atom_site.auth_comp_id', file=file)
print('_atom_site.auth_asym_id', file=file)
print('_atom_site.auth_atom_id', file=file)
print('_atom_site.pdbx_PDB_model_num', file=file)
def writeModel(self, positions, unitCellDimensions=None, periodicBoxVectors=None):
"""Write out a model to the DCD file.
The periodic box can be specified either by the unit cell dimensions (for a rectangular box), or the full set of box
vectors (for an arbitrary triclinic box). If neither is specified, the box vectors specified in the Topology will be
used. Regardless of the value specified, no dimensions will be written if the Topology does not represent a periodic system.
Parameters:
- positions (list) The list of atomic positions to write
- unitCellDimensions (Vec3=None) The dimensions of the crystallographic unit cell.
- periodicBoxVectors (tuple of Vec3=None) The vectors defining the periodic box.
"""
if len(list(self._topology.atoms())) != len(positions):
raise ValueError('The number of positions must match the number of atoms')
if is_quantity(positions):
positions = positions.value_in_unit(nanometers)
if any(math.isnan(norm(pos)) for pos in positions):
raise ValueError('Particle position is NaN')
if any(math.isinf(norm(pos)) for pos in positions):
raise ValueError('Particle position is infinite')
file = self._file
# Update the header.
self._modelCount += 1
file.seek(8, os.SEEK_SET)
file.write(struct.pack('<i', self._modelCount))
file.seek(20, os.SEEK_SET)
file.write(struct.pack('<i', self._firstStep+self._modelCount*self._interval))
# Write the data.
file.seek(0, os.SEEK_END)
boxVectors = self._topology.getPeriodicBoxVectors()
if boxVectors is not None:
if periodicBoxVectors is not None:
boxVectors = periodicBoxVectors
elif unitCellDimensions is not None:
if is_quantity(unitCellDimensions):
unitCellDimensions = unitCellDimensions.value_in_unit(nanometers)
boxVectors = (Vec3(unitCellDimensions[0], 0, 0), Vec3(0, unitCellDimensions[1], 0), Vec3(0, 0, unitCellDimensions[2]))*nanometers
(a_length, b_length, c_length, alpha, beta, gamma) = computeLengthsAndAngles(boxVectors)
a_length = a_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
b_length = b_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
c_length = c_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
angle1 = math.sin(math.pi/2-gamma)
angle2 = math.sin(math.pi/2-beta)
angle3 = math.sin(math.pi/2-alpha)
file.write(struct.pack('<i6di', 48, a_length, angle1, b_length, angle2, angle3, c_length, 48))
length = struct.pack('<i', 4*len(positions))
for i in range(3):
file.write(length)
data = array.array('f', (10*x[i] for x in positions))
data.tofile(file)
file.write(length)
def writeHeader(topology, file=sys.stdout):
"""Write out the header for a PDB file.
Parameters
----------
topology : Topology
The Topology defining the molecular system being written
file : file=stdout
A file to write the file to
"""
print("REMARK 1 CREATED WITH OPENMM %s, %s" % (Platform.getOpenMMVersion(), str(date.today())), file=file)
vectors = topology.getPeriodicBoxVectors()
if vectors is not None:
a, b, c, alpha, beta, gamma = computeLengthsAndAngles(vectors)
RAD_TO_DEG = 180/math.pi
print("CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f P 1 1 " % (
a*10, b*10, c*10, alpha*RAD_TO_DEG, beta*RAD_TO_DEG, gamma*RAD_TO_DEG), file=file)
def writeHeader(topology, file=sys.stdout):
"""Write out the header for a PDB file.
Parameters
----------
topology : Topology
The Topology defining the molecular system being written
file : file=stdout
A file to write the file to
"""
print("REMARK 1 CREATED WITH OPENMM %s, %s" % (Platform.getOpenMMVersion(), str(date.today())), file=file)
vectors = topology.getPeriodicBoxVectors()
if vectors is not None:
a, b, c, alpha, beta, gamma = computeLengthsAndAngles(vectors)
RAD_TO_DEG = 180/math.pi
print("CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f P 1 1 " % (
a*10, b*10, c*10, alpha*RAD_TO_DEG, beta*RAD_TO_DEG, gamma*RAD_TO_DEG), file=file)
def writeHeader(topology, file=sys.stdout, entry=None, keepIds=False):
"""Write out the header for a PDBx/mmCIF file.
Parameters
----------
topology : Topology
The Topology defining the molecular system being written
file : file=stdout
A file to write the file to
entry : str=None
The entry ID to assign to the CIF file
keepIds : bool=False
If True, keep the residue and chain IDs specified in the Topology
rather than generating new ones. Warning: It is up to the caller to
make sure these are valid IDs that satisfy the requirements of the
PDBx/mmCIF format. Otherwise, the output file will be invalid.
"""
if entry is not None:
print('data_%s' % entry, file=file)
else:
print('data_cell', file=file)
print("# Created with OpenMM %s, %s" % (Platform.getOpenMMVersion(), str(date.today())), file=file)
print('#', file=file)
vectors = topology.getPeriodicBoxVectors()
if vectors is not None:
a, b, c, alpha, beta, gamma = computeLengthsAndAngles(vectors)
RAD_TO_DEG = 180/math.pi
print('_cell.length_a %10.4f' % (a*10), file=file)
print('_cell.length_b %10.4f' % (b*10), file=file)
print('_cell.length_c %10.4f' % (c*10), file=file)
print('_cell.angle_alpha %10.4f' % (alpha*RAD_TO_DEG), file=file)
print('_cell.angle_beta %10.4f' % (beta*RAD_TO_DEG), file=file)
print('_cell.angle_gamma %10.4f' % (gamma*RAD_TO_DEG), file=file)
print('#', file=file)
# Identify bonds that should be listed in the file.
bonds = []
for atom1, atom2 in topology.bonds():
if atom1.residue.name not in PDBFile._standardResidues or atom2.residue.name not in PDBFile._standardResidues:
bonds.append((atom1, atom2))
elif atom1.name == 'SG' and atom2.name == 'SG' and atom1.residue.name == 'CYS' and atom2.residue.name == 'CYS':
bonds.append((atom1, atom2))
if len(bonds) > 0:
# Write the bond information.
print('loop_', file=file)
print('_struct_conn.id', file=file)
print('_struct_conn.conn_type_id', file=file)
print('_struct_conn.ptnr1_label_asym_id', file=file)
print('_struct_conn.ptnr1_label_comp_id', file=file)
print('_struct_conn.ptnr1_label_seq_id', file=file)
print('_struct_conn.ptnr1_label_atom_id', file=file)
print('_struct_conn.ptnr2_label_asym_id', file=file)
print('_struct_conn.ptnr2_label_comp_id', file=file)
print('_struct_conn.ptnr2_label_seq_id', file=file)
print('_struct_conn.ptnr2_label_atom_id', file=file)
chainIds = {}
resIds = {}
if keepIds:
for chain in topology.chains():
chainIds[chain] = chain.id
for res in topology.residues():
resIds[res] = res.id
else:
for (chainIndex, chain) in enumerate(topology.chains()):
chainIds[chain] = chr(ord('A')+chainIndex%26)
for (resIndex, res) in enumerate(chain.residues()):
resIds[res] = resIndex+1
for i, (atom1, atom2) in enumerate(bonds):
if atom1.residue.name == 'CYS' and atom2.residue.name == 'CYS':
bondType = 'disulf'
else:
bondType = 'covale'
line = "bond%d %s %s %-4s %5s %-4s %s %-4s %5s %-4s"
print(line % (i+1, bondType, chainIds[atom1.residue.chain], atom1.residue.name, resIds[atom1.residue], atom1.name,
chainIds[atom2.residue.chain], atom2.residue.name, resIds[atom2.residue], atom2.name), file=file)
print('#', file=file)
# Write the header for the atom coordinates.
print('loop_', file=file)
print('_atom_site.group_PDB', file=file)
print('_atom_site.id', file=file)
print('_atom_site.type_symbol', file=file)
print('_atom_site.label_atom_id', file=file)
print('_atom_site.label_alt_id', file=file)
print('_atom_site.label_comp_id', file=file)
print('_atom_site.label_asym_id', file=file)
print('_atom_site.label_entity_id', file=file)
print('_atom_site.label_seq_id', file=file)
print('_atom_site.pdbx_PDB_ins_code', file=file)
print('_atom_site.Cartn_x', file=file)
print('_atom_site.Cartn_y', file=file)
print('_atom_site.Cartn_z', file=file)
print('_atom_site.occupancy', file=file)
print('_atom_site.B_iso_or_equiv', file=file)
print('_atom_site.Cartn_x_esd', file=file)
print('_atom_site.Cartn_y_esd', file=file)
print('_atom_site.Cartn_z_esd', file=file)
print('_atom_site.occupancy_esd', file=file)
print('_atom_site.B_iso_or_equiv_esd', file=file)
print('_atom_site.pdbx_formal_charge', file=file)
print('_atom_site.auth_seq_id', file=file)
print('_atom_site.auth_comp_id', file=file)
print('_atom_site.auth_asym_id', file=file)
print('_atom_site.auth_atom_id', file=file)
print('_atom_site.pdbx_PDB_model_num', file=file)
e=sim.context.getState(getEnergy=True).getPotentialEnergy()
print(' Initial energy = %10.4f kcal/mol' % e.value_in_unit(u.kilocalories_per_mole))
sim.minimizeEnergy()
e=sim.context.getState(getEnergy=True).getPotentialEnergy()
print(' Final energy = %10.4f kcal/mol' % e.value_in_unit(u.kilocalories_per_mole))
########################################################################
# Save the final coordinates into pdb, and write restart file in XML format
# Now write a serialized state that has coordinates
print('Finished. Writing serialized XML restart file...')
final_state = sim.context.getState(getPositions=True, getVelocities=True, getForces=True, enforcePeriodicBox=system.usesPeriodicBoundaryConditions(), getEnergy=True)
positions = final_state.getPositions()
pbc_box = final_state.getPeriodicBoxVectors()
a, b, c, alpha, beta, gamma = computeLengthsAndAngles(pbc_box)
RAD_TO_DEG = 180/math.pi
outpdb = 'sys_min.pdb'
outxml = 'sys_min.xml'
with open(outxml, 'w') as f:
f.write( mm.XmlSerializer.serialize(final_state) )
app.PDBFile.writeModel(top, positions, open(outpdb, 'w'))
Fo = open(outpdb, 'a')
Fo.write("CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f P 1 1 \n" % (a*10, b*10, c*10, alpha*RAD_TO_DEG, beta*RAD_TO_DEG, gamma*RAD_TO_DEG) )
Fo.write("END\n\n")
# Finish progress report
print('Done.')
def writeHeader(topology, file=sys.stdout, entry=None, keepIds=False):
"""Write out the header for a PDBx/mmCIF file.
Parameters
----------
topology : Topology
The Topology defining the molecular system being written
file : file=stdout
A file to write the file to
entry : str=None
The entry ID to assign to the CIF file
keepIds : bool=False
If True, keep the residue and chain IDs specified in the Topology
rather than generating new ones. Warning: It is up to the caller to
make sure these are valid IDs that satisfy the requirements of the
PDBx/mmCIF format. Otherwise, the output file will be invalid.
"""
if entry is not None:
print('data_%s' % entry, file=file)
else:
print('data_cell', file=file)
print("# Created with OpenMM %s, %s" %
(Platform.getOpenMMVersion(), str(date.today())),
file=file)
print('#', file=file)
vectors = topology.getPeriodicBoxVectors()
if vectors is not None:
a, b, c, alpha, beta, gamma = computeLengthsAndAngles(vectors)
RAD_TO_DEG = 180 / math.pi
print('_cell.length_a %10.4f' % (a * 10), file=file)
print('_cell.length_b %10.4f' % (b * 10), file=file)
print('_cell.length_c %10.4f' % (c * 10), file=file)
print('_cell.angle_alpha %10.4f' % (alpha * RAD_TO_DEG),
file=file)
print('_cell.angle_beta %10.4f' % (beta * RAD_TO_DEG), file=file)
print('_cell.angle_gamma %10.4f' % (gamma * RAD_TO_DEG),
file=file)
print('#', file=file)
# Identify bonds that should be listed in the file.
bonds = []
for atom1, atom2 in topology.bonds():
if atom1.residue.name not in PDBFile._standardResidues or atom2.residue.name not in PDBFile._standardResidues:
bonds.append((atom1, atom2))
elif atom1.name == 'SG' and atom2.name == 'SG' and atom1.residue.name == 'CYS' and atom2.residue.name == 'CYS':
bonds.append((atom1, atom2))
if len(bonds) > 0:
# Write the bond information.
print('loop_', file=file)
print('_struct_conn.id', file=file)
print('_struct_conn.conn_type_id', file=file)
print('_struct_conn.ptnr1_label_asym_id', file=file)
print('_struct_conn.ptnr1_label_comp_id', file=file)
print('_struct_conn.ptnr1_label_seq_id', file=file)
print('_struct_conn.ptnr1_label_atom_id', file=file)
print('_struct_conn.ptnr2_label_asym_id', file=file)
print('_struct_conn.ptnr2_label_comp_id', file=file)
print('_struct_conn.ptnr2_label_seq_id', file=file)
print('_struct_conn.ptnr2_label_atom_id', file=file)
chainIds = {}
resIds = {}
if keepIds:
for chain in topology.chains():
chainIds[chain] = chain.id
for res in topology.residues():
resIds[res] = res.id
else:
for (chainIndex, chain) in enumerate(topology.chains()):
chainIds[chain] = chr(ord('A') + chainIndex % 26)
for (resIndex, res) in enumerate(chain.residues()):
resIds[res] = resIndex + 1
for i, (atom1, atom2) in enumerate(bonds):
if atom1.residue.name == 'CYS' and atom2.residue.name == 'CYS':
bondType = 'disulf'
else:
bondType = 'covale'
line = "bond%d %s %s %-4s %5s %-4s %s %-4s %5s %-4s"
print(line %
(i + 1, bondType, chainIds[atom1.residue.chain],
atom1.residue.name, resIds[atom1.residue], atom1.name,
chainIds[atom2.residue.chain], atom2.residue.name,
resIds[atom2.residue], atom2.name),
file=file)
print('#', file=file)
# Write the header for the atom coordinates.
print('loop_', file=file)
print('_atom_site.group_PDB', file=file)
print('_atom_site.id', file=file)
print('_atom_site.type_symbol', file=file)
print('_atom_site.label_atom_id', file=file)
print('_atom_site.label_alt_id', file=file)
print('_atom_site.label_comp_id', file=file)
print('_atom_site.label_asym_id', file=file)
print('_atom_site.label_entity_id', file=file)
print('_atom_site.label_seq_id', file=file)
print('_atom_site.pdbx_PDB_ins_code', file=file)
print('_atom_site.Cartn_x', file=file)
print('_atom_site.Cartn_y', file=file)
print('_atom_site.Cartn_z', file=file)
print('_atom_site.occupancy', file=file)
print('_atom_site.B_iso_or_equiv', file=file)
print('_atom_site.Cartn_x_esd', file=file)
print('_atom_site.Cartn_y_esd', file=file)
print('_atom_site.Cartn_z_esd', file=file)
print('_atom_site.occupancy_esd', file=file)
print('_atom_site.B_iso_or_equiv_esd', file=file)
print('_atom_site.pdbx_formal_charge', file=file)
print('_atom_site.auth_seq_id', file=file)
print('_atom_site.auth_comp_id', file=file)
print('_atom_site.auth_asym_id', file=file)
print('_atom_site.auth_atom_id', file=file)
print('_atom_site.pdbx_PDB_model_num', file=file)
def writeModel(self,
positions,
unitCellDimensions=None,
periodicBoxVectors=None):
"""Write out a model to the DCD file.
The periodic box can be specified either by the unit cell dimensions
(for a rectangular box), or the full set of box vectors (for an
arbitrary triclinic box). If neither is specified, the box vectors
specified in the Topology will be used. Regardless of the value
specified, no dimensions will be written if the Topology does not
represent a periodic system.
Parameters
----------
positions : list
The list of atomic positions to write
unitCellDimensions : Vec3=None
The dimensions of the crystallographic unit cell.
periodicBoxVectors : tuple of Vec3=None
The vectors defining the periodic box.
"""
if len(list(self._topology.atoms())) != len(positions):
raise ValueError(
'The number of positions must match the number of atoms')
if is_quantity(positions):
positions = positions.value_in_unit(nanometers)
if any(math.isnan(norm(pos)) for pos in positions):
raise ValueError('Particle position is NaN')
if any(math.isinf(norm(pos)) for pos in positions):
raise ValueError('Particle position is infinite')
file = self._file
# Update the header.
self._modelCount += 1
file.seek(8, os.SEEK_SET)
file.write(struct.pack('<i', self._modelCount))
file.seek(20, os.SEEK_SET)
file.write(
struct.pack('<i',
self._firstStep + self._modelCount * self._interval))
# Write the data.
file.seek(0, os.SEEK_END)
boxVectors = self._topology.getPeriodicBoxVectors()
if boxVectors is not None:
if periodicBoxVectors is not None:
boxVectors = periodicBoxVectors
elif unitCellDimensions is not None:
if is_quantity(unitCellDimensions):
unitCellDimensions = unitCellDimensions.value_in_unit(
nanometers)
boxVectors = (Vec3(unitCellDimensions[0], 0,
0), Vec3(0, unitCellDimensions[1], 0),
Vec3(0, 0, unitCellDimensions[2])) * nanometers
(a_length, b_length, c_length, alpha, beta,
gamma) = computeLengthsAndAngles(boxVectors)
a_length = a_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
b_length = b_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
c_length = c_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
angle1 = math.sin(math.pi / 2 - gamma)
angle2 = math.sin(math.pi / 2 - beta)
angle3 = math.sin(math.pi / 2 - alpha)
file.write(
struct.pack('<i6di', 48, a_length, angle1, b_length, angle2,
angle3, c_length, 48))
length = struct.pack('<i', 4 * len(positions))
for i in range(3):
file.write(length)
data = array.array('f', (10 * x[i] for x in positions))
data.tofile(file)
file.write(length)
def writeModel(self, positions, unitCellDimensions=None, periodicBoxVectors=None):
"""Write out a model to the DCD file.
The periodic box can be specified either by the unit cell dimensions
(for a rectangular box), or the full set of box vectors (for an
arbitrary triclinic box). If neither is specified, the box vectors
specified in the Topology will be used. Regardless of the value
specified, no dimensions will be written if the Topology does not
represent a periodic system.
Parameters
----------
positions : list
The list of atomic positions to write
unitCellDimensions : Vec3=None
The dimensions of the crystallographic unit cell.
periodicBoxVectors : tuple of Vec3=None
The vectors defining the periodic box.
"""
if is_quantity(positions):
positions = positions.value_in_unit(nanometers)
if any(math.isnan(norm(pos)) for pos in positions):
raise ValueError('Particle position is NaN')
if any(math.isinf(norm(pos)) for pos in positions):
raise ValueError('Particle position is infinite')
file = self._file
self._modelCount += 1
if self._interval > 1 and self._firstStep+self._modelCount*self._interval > 1<<31:
# This will exceed the range of a 32 bit integer. To avoid crashing or producing a corrupt file,
# update the header to say the trajectory consisted of a smaller number of larger steps (so the
# total trajectory length remains correct).
self._firstStep //= self._interval
self._dt *= self._interval
self._interval = 1
file.seek(0, os.SEEK_SET)
file.write(struct.pack('<i4c9if', 84, b'C', b'O', b'R', b'D', 0, self._firstStep, self._interval, 0, 0, 0, 0, 0, 0, self._dt))
# Update the header.
file.seek(8, os.SEEK_SET)
file.write(struct.pack('<i', self._modelCount))
file.seek(20, os.SEEK_SET)
file.write(struct.pack('<i', self._firstStep+self._modelCount*self._interval))
# Write the data.
file.seek(0, os.SEEK_END)
boxVectors = self._topology.getPeriodicBoxVectors()
if boxVectors is not None:
if periodicBoxVectors is not None:
boxVectors = periodicBoxVectors
elif unitCellDimensions is not None:
if is_quantity(unitCellDimensions):
unitCellDimensions = unitCellDimensions.value_in_unit(nanometers)
boxVectors = (Vec3(unitCellDimensions[0], 0, 0), Vec3(0, unitCellDimensions[1], 0), Vec3(0, 0, unitCellDimensions[2]))*nanometers
(a_length, b_length, c_length, alpha, beta, gamma) = computeLengthsAndAngles(boxVectors)
a_length = a_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
b_length = b_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
c_length = c_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
angle1 = math.sin(math.pi/2-gamma)
angle2 = math.sin(math.pi/2-beta)
angle3 = math.sin(math.pi/2-alpha)
file.write(struct.pack('<i6di', 48, a_length, angle1, b_length, angle2, angle3, c_length, 48))
length = struct.pack('<i', 4*len(positions))
for i in range(3):
file.write(length)
data = array.array('f', (10*x[i] for x in positions))
data.tofile(file)
file.write(length)
try:
file.flush()
except AttributeError:
pass
def writeModel(self, positions, unitCellDimensions=None, periodicBoxVectors=None):
"""Write out a model to the DCD file.
The periodic box can be specified either by the unit cell dimensions
(for a rectangular box), or the full set of box vectors (for an
arbitrary triclinic box). If neither is specified, the box vectors
specified in the Topology will be used. Regardless of the value
specified, no dimensions will be written if the Topology does not
represent a periodic system.
Parameters
----------
positions : list
The list of atomic positions to write
unitCellDimensions : Vec3=None
The dimensions of the crystallographic unit cell.
periodicBoxVectors : tuple of Vec3=None
The vectors defining the periodic box.
"""
if len(list(self._topology.atoms())) != len(positions):
raise ValueError('The number of positions must match the number of atoms')
if is_quantity(positions):
positions = positions.value_in_unit(nanometers)
if any(math.isnan(norm(pos)) for pos in positions):
raise ValueError('Particle position is NaN')
if any(math.isinf(norm(pos)) for pos in positions):
raise ValueError('Particle position is infinite')
file = self._file
self._modelCount += 1
if self._interval > 1 and self._firstStep+self._modelCount*self._interval > 1<<31:
# This will exceed the range of a 32 bit integer. To avoid crashing or producing a corrupt file,
# update the header to say the trajectory consisted of a smaller number of larger steps (so the
# total trajectory length remains correct).
self._firstStep //= self._interval
self._dt *= self._interval
self._interval = 1
file.seek(0, os.SEEK_SET)
file.write(struct.pack('<i4c9if', 84, b'C', b'O', b'R', b'D', 0, self._firstStep, self._interval, 0, 0, 0, 0, 0, 0, self._dt))
# Update the header.
file.seek(8, os.SEEK_SET)
file.write(struct.pack('<i', self._modelCount))
file.seek(20, os.SEEK_SET)
file.write(struct.pack('<i', self._firstStep+self._modelCount*self._interval))
# Write the data.
file.seek(0, os.SEEK_END)
boxVectors = self._topology.getPeriodicBoxVectors()
if boxVectors is not None:
if periodicBoxVectors is not None:
boxVectors = periodicBoxVectors
elif unitCellDimensions is not None:
if is_quantity(unitCellDimensions):
unitCellDimensions = unitCellDimensions.value_in_unit(nanometers)
boxVectors = (Vec3(unitCellDimensions[0], 0, 0), Vec3(0, unitCellDimensions[1], 0), Vec3(0, 0, unitCellDimensions[2]))*nanometers
(a_length, b_length, c_length, alpha, beta, gamma) = computeLengthsAndAngles(boxVectors)
a_length = a_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
b_length = b_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
c_length = c_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
angle1 = math.sin(math.pi/2-gamma)
angle2 = math.sin(math.pi/2-beta)
angle3 = math.sin(math.pi/2-alpha)
file.write(struct.pack('<i6di', 48, a_length, angle1, b_length, angle2, angle3, c_length, 48))
length = struct.pack('<i', 4*len(positions))
for i in range(3):
file.write(length)
data = array.array('f', (10*x[i] for x in positions))
data.tofile(file)
file.write(length)
try:
file.flush()
except AttributeError:
pass
