def add_to_openmm(self, openmm_system):
"""
Add CMAPTorsionForce to openmm system.
:param openmm_system: System object to receive the force
"""
cmap_force = openmm.CMAPTorsionForce()
cmap_force.addMap(self._gly_map.shape[0], self._gly_map.flatten())
cmap_force.addMap(self._pro_map.shape[0], self._pro_map.flatten())
cmap_force.addMap(self._ala_map.shape[0], self._ala_map.flatten())
cmap_force.addMap(self._gen_map.shape[0], self._gen_map.flatten())
# loop over all of the contiguous chains of amino acids
for chain in self._iterate_cmap_chains():
# loop over the interior residues
n_res = len(chain)
for i in range(1, n_res - 1):
map_index = self._map_index[chain[i].res_name]
# subtract one from all of these to get zero-based indexing,
# as in openmm
c_prev = chain[i - 1].index_C - 1
n = chain[i].index_N - 1
ca = chain[i].index_CA - 1
c = chain[i].index_C - 1
n_next = chain[i + 1].index_N - 1
cmap_force.addTorsion(map_index, c_prev, n, ca, c, n, ca, c,
n_next)
openmm_system.addForce(cmap_force)
def _addCMAPToSystem(self, sys):
"""Create the CMAP terms
"""
if not self._hasTable('torsiontorsion_cmap_term'):
return
# Create CMAP torsion terms
cmap = mm.CMAPTorsionForce()
sys.addForce(cmap)
cmap_indices = {}
for name in [k for k in self._tables.keys() if k.startswith('cmap')]:
size2 = self._conn.execute('SELECT COUNT(*) FROM %s' % name).fetchone()[0]
fsize = math.sqrt(size2)
if fsize != int(fsize):
raise ValueError('Non-square CMAPs are not supported')
size = int(fsize)
map = [0 for i in range(size2)]
for phi, psi, energy in self._conn.execute("SELECT phi, psi, energy FROM %s" % name):
i = int((phi % 360) / (360.0 / size))
j = int((psi % 360) / (360.0 / size))
map[i+size*j] = energy
index = cmap.addMap(size, map*kilocalorie_per_mole)
cmap_indices[name] = index
q = """SELECT p0, p1, p2, p3, p4, p5, p6, p7, cmapid
FROM torsiontorsion_cmap_term INNER JOIN torsiontorsion_cmap_param
ON torsiontorsion_cmap_term.param=torsiontorsion_cmap_param.id"""
for p0, p1, p2, p3, p4, p5, p6, p7, cmapid in self._conn.execute(q):
cmap.addTorsion(cmap_indices[cmapid], p0, p1, p2, p3, p4, p5, p6, p7)
def add_interactions(self, state: interfaces.IState,
openmm_system: mm.System,
topology: app.Topology) -> mm.System:
if not self._active:
return openmm_system
cmap_force = mm.CMAPTorsionForce()
cmap_force.addMap(self._gly_map.shape[0], self._gly_map.flatten())
cmap_force.addMap(self._pro_map.shape[0], self._pro_map.flatten())
cmap_force.addMap(self._ala_map.shape[0], self._ala_map.flatten())
cmap_force.addMap(self._gen_map.shape[0], self._gen_map.flatten())
# loop over all of the contiguous chains of amino acids
for chain in self._iterate_cmap_chains():
# loop over the interior residues
n_res = len(chain)
for i in range(1, n_res - 1):
map_index = residue_to_map[chain[i].res_name]
c_prev = chain[i - 1].index_C
n = chain[i].index_N
ca = chain[i].index_CA
c = chain[i].index_C
n_next = chain[i + 1].index_N
cmap_force.addTorsion(map_index, c_prev, n, ca, c, n, ca, c,
n_next)
openmm_system.addForce(cmap_force)
return openmm_system
def test_CMAP(self):
f = mm.CMAPTorsionForce()
energy = np.random.randn(10*10)
f.addMap(10, energy)
size, energy_out = f.getMapParameters(0)
assert size == 10
np.testing.assert_array_almost_equal(energy, np.asarray(energy_out))
def test_CMAP(self):
f = mm.CMAPTorsionForce()
energy = np.random.randn(10 * 10)
f.addMap(10, energy)
size, energy_out = f.getMapParameters(0)
energy_out = energy_out.value_in_unit_system(unit.md_unit_system)
self.assertEqual(size, 10)
np.testing.assert_array_almost_equal(energy, np.asarray(energy_out))
def _addCMAPToSystem(self, sys):
"""Create the CMAP terms
"""
go = []
for (fcounter, conn, tables, offset) in self._localVars():
if not self._hasTable('torsiontorsion_cmap_term', tables):
go.append(False)
else:
go.append(True)
if any(go):
# Create CMAP torsion terms
cmap = mm.CMAPTorsionForce()
sys.addForce(cmap)
else:
return
cmap_indices = {}
for (fcounter, conn, tables, offset) in self._localVars():
if not go[fcounter]:
continue
for name in [
k for k in list(tables.keys()) if k.startswith('cmap')
]:
size2 = conn.execute('SELECT COUNT(*) FROM %s' %
name).fetchone()[0]
fsize = math.sqrt(size2)
if fsize != int(fsize):
raise ValueError('Non-square CMAPs are not supported')
size = int(fsize)
map = [0 for i in range(size2)]
for phi, psi, energy in conn.execute(
"SELECT phi, psi, energy FROM %s" % name):
i = int((phi % 360) / (360.0 / size))
j = int((psi % 360) / (360.0 / size))
map[i + size * j] = energy
index = cmap.addMap(size, map * kilocalorie_per_mole)
cmap_indices[name] = index
q = """SELECT p0, p1, p2, p3, p4, p5, p6, p7, cmapid
FROM torsiontorsion_cmap_term INNER JOIN torsiontorsion_cmap_param
ON torsiontorsion_cmap_term.param=torsiontorsion_cmap_param.id"""
for p0, p1, p2, p3, p4, p5, p6, p7, cmapid in conn.execute(q):
p0 += offset
p1 += offset
p2 += offset
p3 += offset
p4 += offset
p5 += offset
p6 += offset
p7 += offset
cmap.addTorsion(cmap_indices[cmapid], p0, p1, p2, p3, p4, p5,
p6, p7)
def createSystem(self, nonbondedMethod=ff.NoCutoff, nonbondedCutoff=1.0*unit.nanometer,
constraints=None, rigidWater=True, implicitSolvent=None, soluteDielectric=1.0, solventDielectric=78.5, ewaldErrorTolerance=0.0005, removeCMMotion=True, hydrogenMass=None):
"""Construct an OpenMM System representing the topology described by this
prmtop file.
Parameters
----------
nonbondedMethod : object=NoCutoff
The method to use for nonbonded interactions. Allowed values are
NoCutoff, CutoffNonPeriodic, CutoffPeriodic, Ewald, PME, or LJPME.
nonbondedCutoff : distance=1*nanometer
The cutoff distance to use for nonbonded interactions
constraints : object=None
Specifies which bonds and angles should be implemented with
constraints. Allowed values are None, HBonds, AllBonds, or HAngles.
rigidWater : boolean=True
If true, water molecules will be fully rigid regardless of the value
passed for the constraints argument
implicitSolvent : object=None
If not None, the implicit solvent model to use. The only allowed
value is OBC2.
soluteDielectric : float=1.0
The solute dielectric constant to use in the implicit solvent model.
solventDielectric : float=78.5
The solvent dielectric constant to use in the implicit solvent
model.
ewaldErrorTolerance : float=0.0005
The error tolerance to use if nonbondedMethod is Ewald, PME, or LJPME.
removeCMMotion : boolean=True
If true, a CMMotionRemover will be added to the System
hydrogenMass : mass=None
The mass to use for hydrogen atoms bound to heavy atoms. Any mass
added to a hydrogen is subtracted from the heavy atom to keep their
total mass the same.
Returns
-------
System
the newly created System
"""
# Create the System.
sys = mm.System()
boxVectors = self.topology.getPeriodicBoxVectors()
if boxVectors is not None:
sys.setDefaultPeriodicBoxVectors(*boxVectors)
elif nonbondedMethod in (ff.CutoffPeriodic, ff.Ewald, ff.PME, ff.LJPME):
raise ValueError('Illegal nonbonded method for a non-periodic system')
nb = mm.NonbondedForce()
sys.addForce(nb)
if implicitSolvent is OBC2:
gb = mm.GBSAOBCForce()
gb.setSoluteDielectric(soluteDielectric)
gb.setSolventDielectric(solventDielectric)
sys.addForce(gb)
nb.setReactionFieldDielectric(1.0)
elif implicitSolvent is not None:
raise ValueError('Illegal value for implicitSolvent')
bonds = None
angles = None
periodic = None
rb = None
harmonicTorsion = None
cmap = None
mapIndices = {}
bondIndices = []
topologyAtoms = list(self.topology.atoms())
exceptions = []
fudgeQQ = float(self._defaults[4])
# Build a lookup table to let us process dihedrals more quickly.
dihedralTypeTable = {}
for key in self._dihedralTypes:
if key[1] != 'X' and key[2] != 'X':
if (key[1], key[2]) not in dihedralTypeTable:
dihedralTypeTable[(key[1], key[2])] = []
dihedralTypeTable[(key[1], key[2])].append(key)
if (key[2], key[1]) not in dihedralTypeTable:
dihedralTypeTable[(key[2], key[1])] = []
dihedralTypeTable[(key[2], key[1])].append(key)
wildcardDihedralTypes = []
for key in self._dihedralTypes:
if key[1] == 'X' or key[2] == 'X':
wildcardDihedralTypes.append(key)
for types in dihedralTypeTable.values():
types.append(key)
# Loop over molecules and create the specified number of each type.
for moleculeName, moleculeCount in self._molecules:
moleculeType = self._moleculeTypes[moleculeName]
for i in range(moleculeCount):
# Record the types of all atoms.
baseAtomIndex = sys.getNumParticles()
atomTypes = [atom[1] for atom in moleculeType.atoms]
try:
bondedTypes = [self._atomTypes[t][1] for t in atomTypes]
except KeyError as e:
raise ValueError('Unknown atom type: ' + e.message)
bondedTypes = [b if b is not None else a for a, b in zip(atomTypes, bondedTypes)]
# Add atoms.
for fields in moleculeType.atoms:
if len(fields) >= 8:
mass = float(fields[7])
else:
mass = float(self._atomTypes[fields[1]][3])
sys.addParticle(mass)
# Add bonds.
atomBonds = [{} for x in range(len(moleculeType.atoms))]
for fields in moleculeType.bonds:
atoms = [int(x)-1 for x in fields[:2]]
types = tuple(bondedTypes[i] for i in atoms)
if len(fields) >= 5:
params = fields[3:5]
elif types in self._bondTypes:
params = self._bondTypes[types][3:5]
elif types[::-1] in self._bondTypes:
params = self._bondTypes[types[::-1]][3:5]
else:
raise ValueError('No parameters specified for bond: '+fields[0]+', '+fields[1])
# Decide whether to use a constraint or a bond.
useConstraint = False
if rigidWater and topologyAtoms[baseAtomIndex+atoms[0]].residue.name == 'HOH':
useConstraint = True
if constraints in (AllBonds, HAngles):
useConstraint = True
elif constraints is HBonds:
elements = [topologyAtoms[baseAtomIndex+i].element for i in atoms]
if elem.hydrogen in elements:
useConstraint = True
# Add the bond or constraint.
length = float(params[0])
if useConstraint:
sys.addConstraint(baseAtomIndex+atoms[0], baseAtomIndex+atoms[1], length)
else:
if bonds is None:
bonds = mm.HarmonicBondForce()
sys.addForce(bonds)
bonds.addBond(baseAtomIndex+atoms[0], baseAtomIndex+atoms[1], length, float(params[1]))
# Record information that will be needed for constraining angles.
atomBonds[atoms[0]][atoms[1]] = length
atomBonds[atoms[1]][atoms[0]] = length
# Add angles.
degToRad = math.pi/180
for fields in moleculeType.angles:
atoms = [int(x)-1 for x in fields[:3]]
types = tuple(bondedTypes[i] for i in atoms)
if len(fields) >= 6:
params = fields[4:]
elif types in self._angleTypes:
params = self._angleTypes[types][4:]
elif types[::-1] in self._angleTypes:
params = self._angleTypes[types[::-1]][4:]
else:
raise ValueError('No parameters specified for angle: '+fields[0]+', '+fields[1]+', '+fields[2])
# Decide whether to use a constraint or a bond.
useConstraint = False
if rigidWater and topologyAtoms[baseAtomIndex+atoms[0]].residue.name == 'HOH':
useConstraint = True
if constraints is HAngles:
elements = [topologyAtoms[baseAtomIndex+i].element for i in atoms]
if elements[0] == elem.hydrogen and elements[2] == elem.hydrogen:
useConstraint = True
elif elements[1] == elem.oxygen and (elements[0] == elem.hydrogen or elements[2] == elem.hydrogen):
useConstraint = True
# Add the bond or constraint.
theta = float(params[0])*degToRad
if useConstraint:
# Compute the distance between atoms and add a constraint
if atoms[0] in atomBonds[atoms[1]] and atoms[2] in atomBonds[atoms[1]]:
l1 = atomBonds[atoms[1]][atoms[0]]
l2 = atomBonds[atoms[1]][atoms[2]]
length = math.sqrt(l1*l1 + l2*l2 - 2*l1*l2*math.cos(theta))
sys.addConstraint(baseAtomIndex+atoms[0], baseAtomIndex+atoms[2], length)
else:
if angles is None:
angles = mm.HarmonicAngleForce()
sys.addForce(angles)
angles.addAngle(baseAtomIndex+atoms[0], baseAtomIndex+atoms[1], baseAtomIndex+atoms[2], theta, float(params[1]))
if fields[3] == '5':
# This is a Urey-Bradley term, so add the bond.
if bonds is None:
bonds = mm.HarmonicBondForce()
sys.addForce(bonds)
k = float(params[3])
if k != 0:
bonds.addBond(baseAtomIndex+atoms[0], baseAtomIndex+atoms[2], float(params[2]), k)
# Add torsions.
for fields in moleculeType.dihedrals:
atoms = [int(x)-1 for x in fields[:4]]
types = tuple(bondedTypes[i] for i in atoms)
dihedralType = fields[4]
reversedTypes = types[::-1]+(dihedralType,)
types = types+(dihedralType,)
if (dihedralType in ('1', '2', '4', '9') and len(fields) > 7) or (dihedralType == '3' and len(fields) > 10):
paramsList = [fields]
else:
# Look for a matching dihedral type.
paramsList = None
if (types[1], types[2]) in dihedralTypeTable:
dihedralTypes = dihedralTypeTable[(types[1], types[2])]
else:
dihedralTypes = wildcardDihedralTypes
for key in dihedralTypes:
if all(a == b or a == 'X' for a, b in zip(key, types)) or all(a == b or a == 'X' for a, b in zip(key, reversedTypes)):
paramsList = self._dihedralTypes[key]
if 'X' not in key:
break
if paramsList is None:
raise ValueError('No parameters specified for dihedral: '+fields[0]+', '+fields[1]+', '+fields[2]+', '+fields[3])
for params in paramsList:
if dihedralType in ('1', '4', '9'):
# Periodic torsion
k = float(params[6])
if k != 0:
if periodic is None:
periodic = mm.PeriodicTorsionForce()
sys.addForce(periodic)
periodic.addTorsion(baseAtomIndex+atoms[0], baseAtomIndex+atoms[1], baseAtomIndex+atoms[2], baseAtomIndex+atoms[3], int(float(params[7])), float(params[5])*degToRad, k)
elif dihedralType == '2':
# Harmonic torsion
k = float(params[6])
if k != 0:
if harmonicTorsion is None:
harmonicTorsion = mm.CustomTorsionForce('0.5*k*(theta-theta0)^2')
harmonicTorsion.addPerTorsionParameter('theta0')
harmonicTorsion.addPerTorsionParameter('k')
sys.addForce(harmonicTorsion)
harmonicTorsion.addTorsion(baseAtomIndex+atoms[0], baseAtomIndex+atoms[1], baseAtomIndex+atoms[2], baseAtomIndex+atoms[3], (float(params[5])*degToRad, k))
else:
# RB Torsion
c = [float(x) for x in params[5:11]]
if any(x != 0 for x in c):
if rb is None:
rb = mm.RBTorsionForce()
sys.addForce(rb)
rb.addTorsion(baseAtomIndex+atoms[0], baseAtomIndex+atoms[1], baseAtomIndex+atoms[2], baseAtomIndex+atoms[3], c[0], c[1], c[2], c[3], c[4], c[5])
# Add CMAP terms.
for fields in moleculeType.cmaps:
atoms = [int(x)-1 for x in fields[:5]]
types = tuple(bondedTypes[i] for i in atoms)
if len(fields) >= 8 and len(fields) >= 8+int(fields[6])*int(fields[7]):
params = fields
elif types in self._cmapTypes:
params = self._cmapTypes[types]
elif types[::-1] in self._cmapTypes:
params = self._cmapTypes[types[::-1]]
else:
raise ValueError('No parameters specified for cmap: '+fields[0]+', '+fields[1]+', '+fields[2]+', '+fields[3]+', '+fields[4])
if cmap is None:
cmap = mm.CMAPTorsionForce()
sys.addForce(cmap)
mapSize = int(params[6])
if mapSize != int(params[7]):
raise ValueError('Non-square CMAPs are not supported')
map = []
for i in range(mapSize):
for j in range(mapSize):
map.append(float(params[8+mapSize*((j+mapSize//2)%mapSize)+((i+mapSize//2)%mapSize)]))
map = tuple(map)
if map not in mapIndices:
mapIndices[map] = cmap.addMap(mapSize, map)
cmap.addTorsion(mapIndices[map], baseAtomIndex+atoms[0], baseAtomIndex+atoms[1], baseAtomIndex+atoms[2], baseAtomIndex+atoms[3],
baseAtomIndex+atoms[1], baseAtomIndex+atoms[2], baseAtomIndex+atoms[3], baseAtomIndex+atoms[4])
# Set nonbonded parameters for particles.
for fields in moleculeType.atoms:
params = self._atomTypes[fields[1]]
if len(fields) > 6:
q = float(fields[6])
else:
q = float(params[4])
nb.addParticle(q, float(params[6]), float(params[7]))
if implicitSolvent is OBC2:
if fields[1] not in self._implicitTypes:
raise ValueError('No implicit solvent parameters specified for atom type: '+fields[1])
gbparams = self._implicitTypes[fields[1]]
gb.addParticle(q, float(gbparams[4]), float(gbparams[5]))
for fields in moleculeType.bonds:
atoms = [int(x)-1 for x in fields[:2]]
bondIndices.append((baseAtomIndex+atoms[0], baseAtomIndex+atoms[1]))
# Record nonbonded exceptions.
for fields in moleculeType.pairs:
atoms = [int(x)-1 for x in fields[:2]]
types = tuple(atomTypes[i] for i in atoms)
if len(fields) >= 5:
params = fields[3:5]
elif types in self._pairTypes:
params = self._pairTypes[types][3:5]
elif types[::-1] in self._pairTypes:
params = self._pairTypes[types[::-1]][3:5]
elif not self._genpairs:
raise ValueError('No pair parameters defined for atom '
'types %s and gen-pairs is "no"' % types)
else:
continue # We'll use the automatically generated parameters
atom1params = nb.getParticleParameters(baseAtomIndex+atoms[0])
atom2params = nb.getParticleParameters(baseAtomIndex+atoms[1])
exceptions.append((baseAtomIndex+atoms[0], baseAtomIndex+atoms[1], atom1params[0]*atom2params[0]*fudgeQQ, params[0], params[1]))
for fields in moleculeType.exclusions:
atoms = [int(x)-1 for x in fields]
for atom in atoms[1:]:
if atom > atoms[0]:
exceptions.append((baseAtomIndex+atoms[0], baseAtomIndex+atom, 0, 0, 0))
# Create nonbonded exceptions.
nb.createExceptionsFromBonds(bondIndices, fudgeQQ, float(self._defaults[3]))
for exception in exceptions:
nb.addException(exception[0], exception[1], exception[2], float(exception[3]), float(exception[4]), True)
# Finish configuring the NonbondedForce.
methodMap = {ff.NoCutoff:mm.NonbondedForce.NoCutoff,
ff.CutoffNonPeriodic:mm.NonbondedForce.CutoffNonPeriodic,
ff.CutoffPeriodic:mm.NonbondedForce.CutoffPeriodic,
ff.Ewald:mm.NonbondedForce.Ewald,
ff.PME:mm.NonbondedForce.PME,
ff.LJPME:mm.NonbondedForce.LJPME}
nb.setNonbondedMethod(methodMap[nonbondedMethod])
nb.setCutoffDistance(nonbondedCutoff)
nb.setEwaldErrorTolerance(ewaldErrorTolerance)
# Adjust masses.
if hydrogenMass is not None:
for atom1, atom2 in self.topology.bonds():
if atom1.element == elem.hydrogen:
(atom1, atom2) = (atom2, atom1)
if atom2.element == elem.hydrogen and atom1.element not in (elem.hydrogen, None):
transferMass = hydrogenMass-sys.getParticleMass(atom2.index)
sys.setParticleMass(atom2.index, hydrogenMass)
sys.setParticleMass(atom1.index, sys.getParticleMass(atom1.index)-transferMass)
# Add a CMMotionRemover.
if removeCMMotion:
sys.addForce(mm.CMMotionRemover())
return sys
