def viewSequence(object, conf_list, periodic=False, label=None):
"""
Launches an animation using an external viewer.
:param object: the object for which the animation is displayed.
:type object: :class:`~MMTK.Collections.GroupOfAtoms`
:param conf_list: a sequence of configurations that define the animation
:type conf_list: sequence
:param periodic: if True, turn animation into a loop
:param label: an optional text string that some interfaces
use to pass a description of the object to the
visualization system.
:type label: str
"""
pdbviewer, exec_path = viewer.get('pdb', (None, None))
function = {
'vmd': viewSequenceVMD,
'xmol': viewSequenceXMol,
'imol': viewSequenceIMol,
None: None
}[pdbviewer]
if function is None:
Utility.warning('No viewer with animation feature defined.')
else:
function(object, conf_list, periodic, label)
def __init__(self, atoms, constraints):
self.atoms = atoms
natoms = len(self.atoms)
nconst = sum([len(c) for c in constraints])
b = N.zeros((nconst, natoms), N.Float)
c = N.zeros((nconst, ), N.Float)
i = 0
for cons in constraints:
cons.setCoefficients(self.atoms, b, c, i)
i = i + len(cons)
u, s, vt = LA.singular_value_decomposition(b)
self.rank = 0
for i in range(min(natoms, nconst)):
if s[i] > 0.:
self.rank = self.rank + 1
self.b = b
self.bi = LA.generalized_inverse(b)
self.p = N.identity(natoms) - N.dot(self.bi, self.b)
self.c = c
self.bi_c = N.dot(self.bi, c)
c_test = N.dot(self.b, self.bi_c)
if N.add.reduce((c_test - c)**2) / nconst > 1.e-12:
Utility.warning("The charge constraints are inconsistent."
" They will be applied as a least-squares"
" condition.")
def __init__(self, atoms, constraints):
self.atoms = atoms
natoms = len(self.atoms)
nconst = sum([len(c) for c in constraints])
b = N.zeros((nconst, natoms), N.Float)
c = N.zeros((nconst,), N.Float)
i = 0
for cons in constraints:
cons.setCoefficients(self.atoms, b, c, i)
i = i + len(cons)
u, s, vt = LA.singular_value_decomposition(b)
self.rank = 0
for i in range(min(natoms, nconst)):
if s[i] > 0.:
self.rank = self.rank + 1
self.b = b
self.bi = LA.generalized_inverse(b)
self.p = N.identity(natoms)-N.dot(self.bi, self.b)
self.c = c
self.bi_c = N.dot(self.bi, c)
c_test = N.dot(self.b, self.bi_c)
if N.add.reduce((c_test-c)**2)/nconst > 1.e-12:
Utility.warning("The charge constraints are inconsistent."
" They will be applied as a least-squares"
" condition.")
def write(self, object, configuration = None, tag = None):
"""
Write an object to the file
:param object: the object to be written
:type object: :class:~MMTK.Collections.GroupOfAtoms
:param configuration: the configuration from which the coordinates
are taken (default: current configuration)
:type configuration: :class:~MMTK.ParticleProperties.Configuration
"""
if not ChemicalObjects.isChemicalObject(object):
for o in object:
self.write(o, configuration)
else:
toplevel = tag is None
if toplevel:
tag = Utility.uniqueAttribute()
if hasattr(object, 'pdbmap'):
for residue in object.pdbmap:
self.file.nextResidue(residue[0], )
sorted_atoms = residue[1].items()
sorted_atoms.sort(lambda x, y:
cmp(x[1].number, y[1].number))
for atom_name, atom in sorted_atoms:
atom = object.getAtom(atom)
p = atom.position(configuration)
if Utility.isDefinedPosition(p):
try: occ = atom.occupancy
except AttributeError: occ = 0.
try: temp = atom.temperature_factor
except AttributeError: temp = 0.
self.file.writeAtom(atom_name, p/Units.Ang,
occ, temp, atom.type.symbol)
self.atom_sequence.append(atom)
else:
self.warning = True
setattr(atom, tag, None)
else:
if hasattr(object, 'is_protein'):
for chain in object:
self.write(chain, configuration, tag)
elif hasattr(object, 'is_chain'):
self.file.nextChain(None, object.name)
for residue in object:
self.write(residue, configuration, tag)
self.file.terminateChain()
elif hasattr(object, 'molecules'):
for m in object.molecules:
self.write(m, configuration, tag)
elif hasattr(object, 'groups'):
for g in object.groups:
self.write(g, configuration, tag)
if toplevel:
for a in object.atomList():
if not hasattr(a, tag):
self.write(a, configuration, tag)
delattr(a, tag)
def __init__(self, b1, b2, ca):
self.b1 = b1 # bond 1
self.b2 = b2 # bond 2
self.ca = ca # common atom
if Utility.uniqueID(self.b2) < Utility.uniqueID(self.b1):
self.b1, self.b2 = self.b2, self.b1
self.a1 = b1.otherAtom(ca)
self.a2 = b2.otherAtom(ca)
Utility.uniqueID.registerObject(self)
def __init__(self, b1, b2, ca):
self.b1 = b1 # bond 1
self.b2 = b2 # bond 2
self.ca = ca # common atom
if Utility.uniqueID(self.b2) < Utility.uniqueID(self.b1):
self.b1, self.b2 = self.b2, self.b1
self.a1 = b1.otherAtom(ca)
self.a2 = b2.otherAtom(ca)
Utility.uniqueID.registerObject(self)
def write(self, object, configuration = None, tag = None):
"""
Write an object to the file
:param object: the object to be written
:type object: :class:`~MMTK.Collections.GroupOfAtoms`
:param configuration: the configuration from which the coordinates
are taken (default: current configuration)
:type configuration: :class:`~MMTK.ParticleProperties.Configuration`
"""
if not ChemicalObjects.isChemicalObject(object):
for o in object:
self.write(o, configuration)
else:
toplevel = tag is None
if toplevel:
tag = Utility.uniqueAttribute()
if hasattr(object, 'pdbmap'):
for residue in object.pdbmap:
self.file.nextResidue(residue[0], )
sorted_atoms = residue[1].items()
sorted_atoms.sort(lambda x, y:
cmp(x[1].number, y[1].number))
for atom_name, atom in sorted_atoms:
atom = object.getAtom(atom)
p = atom.position(configuration)
if Utility.isDefinedPosition(p):
try: occ = atom.occupancy
except AttributeError: occ = 0.
try: temp = atom.temperature_factor
except AttributeError: temp = 0.
self.file.writeAtom(atom_name, p/Units.Ang,
occ, temp, atom.type.symbol)
self.atom_sequence.append(atom)
else:
self.warning = True
setattr(atom, tag, None)
else:
if hasattr(object, 'is_protein'):
for chain in object:
self.write(chain, configuration, tag)
elif hasattr(object, 'is_chain'):
self.file.nextChain(None, object.name)
for residue in object:
self.write(residue, configuration, tag)
self.file.terminateChain()
elif hasattr(object, 'molecules'):
for m in object.molecules:
self.write(m, configuration, tag)
elif hasattr(object, 'groups'):
for g in object.groups:
self.write(g, configuration, tag)
if toplevel:
for a in object.atomList():
if not hasattr(a, tag):
self.write(a, configuration, tag)
delattr(a, tag)
def __init__(self, blueprint, memo=None):
if type(blueprint) is type(()):
self.a1 = blueprint[0]
self.a2 = blueprint[1]
else:
self.a1 = Database.instantiate(blueprint.a1, memo)
self.a2 = Database.instantiate(blueprint.a2, memo)
if Utility.uniqueID(self.a2) < Utility.uniqueID(self.a1):
self.a1, self.a2 = self.a2, self.a1
Utility.uniqueID.registerObject(self)
def __init__(self, blueprint, memo = None):
if type(blueprint) is type(()):
self.a1 = blueprint[0]
self.a2 = blueprint[1]
else:
self.a1 = Database.instantiate(blueprint.a1, memo)
self.a2 = Database.instantiate(blueprint.a2, memo)
if Utility.uniqueID(self.a2) < Utility.uniqueID(self.a1):
self.a1, self.a2 = self.a2, self.a1
Utility.uniqueID.registerObject(self)
def close(self):
"""
Closes the file. Must be called in order to prevent data loss.
"""
if self.model_number is not None:
self.file.writeLine('ENDMDL', '')
self.file.close()
if self.warning:
Utility.warning('Some atoms are missing in the output file ' + \
'because their positions are undefined.')
self.warning = False
def close(self):
"""
Closes the file. Must be called in order to prevent data loss.
"""
if self.model_number is not None:
self.file.writeLine('ENDMDL', '')
self.file.close()
if self.warning:
Utility.warning('Some atoms are missing in the output file ' + \
'because their positions are undefined.')
self.warning = False
def setConfiguration(object, pdb_residues,
map = 'pdbmap', alt = 'pdb_alternative',
atom_map = None, toplevel = True):
defined = 0
if hasattr(object, 'is_protein'):
i = 0
for chain in object:
l = len(chain)
defined += setConfiguration(chain, pdb_residues[i:i+l],
map, alt, atom_map, False)
i = i + l
elif hasattr(object, 'is_chain'):
for i in range(len(object)):
defined += setConfiguration(object[i], pdb_residues[i:i+1],
map, alt, atom_map, False)
elif hasattr(object, map):
pdbmap = getattr(object, map)
try: altmap = getattr(object, alt)
except AttributeError: altmap = {}
nres = len(pdb_residues)
if len(pdbmap) != nres:
raise IOError('PDB configuration does not match object ' +
object.fullName())
for i in range(nres):
defined += setResidueConfiguration(object, pdb_residues[i],
pdbmap[i], altmap, atom_map)
elif Collections.isCollection(object):
nres = len(pdb_residues)
if len(object) != nres:
raise IOError('PDB configuration does not match object ' +
object.fullName())
for i in range(nres):
defined += setConfiguration(object[i], [pdb_residues[i]],
map, alt, atom_map, False)
else:
try:
name = object.fullName()
except AttributeError:
try:
name = object.name
except AttributeError:
name = '???'
raise IOError('PDB configuration does not match object ' + name)
if toplevel and defined < object.numberOfAtoms():
name = '[unnamed object]'
try:
name = object.fullName()
except: pass
if name: name = ' in ' + name
Utility.warning(`object.numberOfAtoms()-defined` + ' atom(s)' + name +
' were not assigned (new) positions.')
return defined
def setConfiguration(object, pdb_residues,
map = 'pdbmap', alt = 'pdb_alternative',
atom_map = None, toplevel = True):
defined = 0
if hasattr(object, 'is_protein'):
i = 0
for chain in object:
l = len(chain)
defined += setConfiguration(chain, pdb_residues[i:i+l],
map, alt, atom_map, False)
i = i + l
elif hasattr(object, 'is_chain'):
for i in range(len(object)):
defined += setConfiguration(object[i], pdb_residues[i:i+1],
map, alt, atom_map, False)
elif hasattr(object, map):
pdbmap = getattr(object, map)
try: altmap = getattr(object, alt)
except AttributeError: altmap = {}
nres = len(pdb_residues)
if len(pdbmap) != nres:
raise IOError('PDB configuration does not match object ' +
object.fullName())
for i in range(nres):
defined += setResidueConfiguration(object, pdb_residues[i],
pdbmap[i], altmap, atom_map)
elif Collections.isCollection(object):
nres = len(pdb_residues)
if len(object) != nres:
raise IOError('PDB configuration does not match object ' +
object.fullName())
for i in range(nres):
defined += setConfiguration(object[i], [pdb_residues[i]],
map, alt, atom_map, False)
else:
try:
name = object.fullName()
except AttributeError:
try:
name = object.name
except AttributeError:
name = '???'
raise IOError('PDB configuration does not match object ' + name)
if toplevel and defined < object.numberOfAtoms():
name = '[unnamed object]'
try:
name = object.fullName()
except: pass
if name: name = ' in ' + name
Utility.warning(object.numberOfAtoms()-defined + ' atom(s)' + name +
' were not assigned (new) positions.')
return defined
def pairsWithinCutoff(self, cutoff):
"""
:param cutoff: a cutoff for pair distances
:returns: a list containing all pairs of objects in the
collection whose center-of-mass distance is less than
the cutoff
:rtype: list
"""
pairs = []
positions = {}
for index, objects in self.partition.items():
pos = map(lambda o: o.position(), objects)
positions[index] = pos
for o1, o2 in Utility.pairs(zip(objects, pos)):
if (o2[1]-o1[1]).length() <= cutoff:
pairs.append((o1[0], o2[0]))
partition_cutoff = int(N.floor((cutoff/self.partition_size)**2))
ones = N.array([1,1,1])
zeros = N.array([0,0,0])
keys = self.partition.keys()
for i in range(len(keys)):
p1 = keys[i]
for j in range(i+1, len(keys)):
p2 = keys[j]
d = N.maximum(abs(N.array(p2)-N.array(p1)) -
ones, zeros)
if N.add.reduce(d*d) <= partition_cutoff:
for o1, pos1 in zip(self.partition[p1],
positions[p1]):
for o2, pos2 in zip(self.partition[p2],
positions[p2]):
if (pos2-pos1).length() <= cutoff:
pairs.append((o1, o2))
return pairs
def dihedralAngles(self):
"""
:returns: a list of all dihedral angles that can be formed from the
bond angles in the list
:rtype: :class:`~MMTK.Bonds.DihedralAngleList`
"""
# find all bonds that are involved in more than one bond angle
angles = {}
bond_list = []
for angle in self.data:
try:
al = angles[angle.b1]
except KeyError:
al = []
angles[angle.b1] = al
bond_list.append(angle.b1)
al.append(angle)
try:
al = angles[angle.b2]
except KeyError:
al = []
angles[angle.b2] = al
bond_list.append(angle.b2)
al.append(angle)
dihedrals = []
for bond in bond_list:
# each pair of bond angles with a common bond defines a dihedral
for p in Utility.pairs(angles[bond]):
d = DihedralAngle(p[0], p[1], bond)
if d.normalized:
dihedrals.append(d)
return DihedralAngleList(dihedrals)
def bondAngles(self):
"""
:returns: a list of all bond angles that can be formed from the
bonds in the list
:rtype: :class:`~MMTK.Bonds.BondAngleList`
"""
if self.bond_angles is None:
# find all atoms that are involved in more than one bond
bonds = {}
atom_list = []
for bond in self:
try:
bl = bonds[bond.a1]
except KeyError:
bl = []
bonds[bond.a1] = bl
atom_list.append(bond.a1)
bl.append(bond)
try:
bl = bonds[bond.a2]
except KeyError:
bl = []
bonds[bond.a2] = bl
atom_list.append(bond.a2)
bl.append(bond)
angles = []
for atom in atom_list:
# each pair of bonds at the same atom defines a bond angle
for p in Utility.pairs(bonds[atom]):
angles.append(BondAngle(p[0], p[1], atom))
self.bond_angles = BondAngleList(angles)
return self.bond_angles
def pairsWithinCutoff(self, cutoff):
"""
:param cutoff: a cutoff for pair distances
:returns: a list containing all pairs of objects in the
collection whose center-of-mass distance is less than
the cutoff
:rtype: list
"""
pairs = []
positions = {}
for index, objects in self.partition.items():
pos = map(lambda o: o.position(), objects)
positions[index] = pos
for o1, o2 in Utility.pairs(zip(objects, pos)):
if (o2[1] - o1[1]).length() <= cutoff:
pairs.append((o1[0], o2[0]))
partition_cutoff = int(N.floor((cutoff / self.partition_size)**2))
ones = N.array([1, 1, 1])
zeros = N.array([0, 0, 0])
keys = self.partition.keys()
for i in range(len(keys)):
p1 = keys[i]
for j in range(i + 1, len(keys)):
p2 = keys[j]
d = N.maximum(abs(N.array(p2) - N.array(p1)) - ones, zeros)
if N.add.reduce(d * d) <= partition_cutoff:
for o1, pos1 in zip(self.partition[p1], positions[p1]):
for o2, pos2 in zip(self.partition[p2], positions[p2]):
if (pos2 - pos1).length() <= cutoff:
pairs.append((o1, o2))
return pairs
def forceConstantTest(universe, atoms = None, delta = 0.0001):
"""
Test force constants by comparing to the numerical derivatives
of the gradients.
:param universe: the universe on which the test is performed
:type universe: :class:`~MMTK.Universe.Universe`
:param atoms: the atoms of the universe for which the gradient
is tested (default: all atoms)
:type atoms: list
:param delta: the step size used in calculating the numerical derivatives
:type delta: float
"""
e0, grad0, fc = universe.energyGradientsAndForceConstants()
if atoms is None:
atoms = universe.atomList()
for a1, a2 in itertools.chain(itertools.izip(atoms, atoms),
Utility.pairs(atoms)):
print a1, a2
print fc[a1, a2]
num_fc = []
for v in [ex, ey, ez]:
x = a1.position()
a1.setPosition(x+delta*v)
e_plus, grad_plus = universe.energyAndGradients()
a1.setPosition(x-delta*v)
e_minus, grad_minus = universe.energyAndGradients()
a1.setPosition(x)
num_fc.append(0.5*(grad_plus[a2]-grad_minus[a2])/delta)
print N.array(map(lambda a: a.array, num_fc))
def dihedralAngles(self):
"""
:returns: a list of all dihedral angles that can be formed from the
bond angles in the list
:rtype: :class:`~MMTK.Bonds.DihedralAngleList`
"""
# find all bonds that are involved in more than one bond angle
angles = {}
bond_list = []
for angle in self.data:
try:
al = angles[angle.b1]
except KeyError:
al = []
angles[angle.b1] = al
bond_list.append(angle.b1)
al.append(angle)
try:
al = angles[angle.b2]
except KeyError:
al = []
angles[angle.b2] = al
bond_list.append(angle.b2)
al.append(angle)
dihedrals = []
for bond in bond_list:
# each pair of bond angles with a common bond defines a dihedral
for p in Utility.pairs(angles[bond]):
d = DihedralAngle(p[0], p[1], bond)
if d.normalized:
dihedrals.append(d)
return DihedralAngleList(dihedrals)
def forceConstantTest(universe, atoms=None, delta=0.0001):
"""
Test force constants by comparing to the numerical derivatives
of the gradients.
:param universe: the universe on which the test is performed
:type universe: :class:`~MMTK.Universe.Universe`
:param atoms: the atoms of the universe for which the gradient
is tested (default: all atoms)
:type atoms: list
:param delta: the step size used in calculating the numerical derivatives
:type delta: float
"""
e0, grad0, fc = universe.energyGradientsAndForceConstants()
if atoms is None:
atoms = universe.atomList()
for a1, a2 in itertools.chain(itertools.izip(atoms, atoms),
Utility.pairs(atoms)):
print a1, a2
print fc[a1, a2]
num_fc = []
for v in [ex, ey, ez]:
x = a1.position()
a1.setPosition(x + delta * v)
e_plus, grad_plus = universe.energyAndGradients()
a1.setPosition(x - delta * v)
e_minus, grad_minus = universe.energyAndGradients()
a1.setPosition(x)
num_fc.append(0.5 * (grad_plus[a2] - grad_minus[a2]) / delta)
print N.array(map(lambda a: a.array, num_fc))
def bondAngles(self):
"""
:returns: a list of all bond angles that can be formed from the
bonds in the list
:rtype: :class:`~MMTK.Bonds.BondAngleList`
"""
if self.bond_angles is None:
# find all atoms that are involved in more than one bond
bonds = {}
atom_list = []
for bond in self:
try:
bl = bonds[bond.a1]
except KeyError:
bl = []
bonds[bond.a1] = bl
atom_list.append(bond.a1)
bl.append(bond)
try:
bl = bonds[bond.a2]
except KeyError:
bl = []
bonds[bond.a2] = bl
atom_list.append(bond.a2)
bl.append(bond)
angles = []
for atom in atom_list:
# each pair of bonds at the same atom defines a bond angle
for p in Utility.pairs(bonds[atom]):
angles.append(BondAngle(p[0], p[1], atom))
self.bond_angles = BondAngleList(angles)
return self.bond_angles
def setReferences(self):
atom_refs = []
for i in range(len(self.atoms)):
atom_refs.append(AtomReference(i))
for attr in vars(self).items():
if attr[0] not in self.instance:
setattr(self, attr[0],
Utility.substitute(getattr(self, attr[0]),
self.atoms, atom_refs))
def atomsWithDefinedPositions(self, conf = None):
"""
:param conf: a configuration object, or None for the
current configuration
:type conf: :class:`~MMTK.ParticleProperties.Configuration` or NoneType
:returns: a collection of all atoms that have a position in the
given configuration
"""
return Collection([a for a in self.atomIterator()
if Utility.isDefinedPosition(a.position(conf))])
def addToForceConstants(total_fc, indices, small_fc):
indices = zip(indices, range(len(indices)))
for i1, i2 in itertools.chain(itertools.izip(indices, indices),
Utility.pairs(indices)):
ii1, jj1 = i1
ii2, jj2 = i2
if ii1 > ii2:
ii1, ii2 = ii2, ii1
jj1, jj2 = jj2, jj1
jj1 = 3*jj1
jj2 = 3*jj2
total_fc[ii1,:,ii2,:] += small_fc[jj1:jj1+3, jj2:jj2+3]
def excludedPairs(self, subset1, subset2, global_data):
if 'excluded_pairs' not in global_data.get('initialized'):
excluded_pairs = set(global_data.get('excluded_pairs'))
if subset1 is not None:
set1 = set(a.index for a in subset1.atomList())
set2 = set(a.index for a in subset2.atomList())
excluded_pairs |= set(Utility.orderedPairs(list(set1 - set2)))
excluded_pairs |= set(Utility.orderedPairs(list(set2 - set1)))
atom_subset = list(set1 | set2)
atom_subset.sort()
else:
atom_subset = None
global_data.set('atom_subset', atom_subset)
global_data.set('excluded_pairs', list(excluded_pairs))
one_four_pairs = set(global_data.get('1_4_pairs')) \
- excluded_pairs
global_data.set('1_4_pairs', list(one_four_pairs))
global_data.add('initialized', 'excluded_pairs')
return global_data.get('excluded_pairs'), \
global_data.get('1_4_pairs'), \
global_data.get('atom_subset')
def addToForceConstants(total_fc, indices, small_fc):
indices = zip(indices, range(len(indices)))
for i1, i2 in map(lambda i: (i, i), indices) + Utility.pairs(indices):
ii1, jj1 = i1
ii2, jj2 = i2
if ii1 > ii2:
ii1, ii2 = ii2, ii1
jj1, jj2 = jj2, jj1
jj1 = 3 * jj1
jj2 = 3 * jj2
total_fc[ii1,:,ii2,:] = total_fc[ii1,:,ii2,:] + \
small_fc[jj1:jj1+3, jj2:jj2+3]
def excludedPairs(self, subset1, subset2, global_data):
if 'excluded_pairs' not in global_data.get('initialized'):
excluded_pairs = set(global_data.get('excluded_pairs'))
if subset1 is not None:
set1 = set(a.index for a in subset1.atomList())
set2 = set(a.index for a in subset2.atomList())
excluded_pairs |= set(Utility.orderedPairs(list(set1-set2)))
excluded_pairs |= set(Utility.orderedPairs(list(set2-set1)))
atom_subset = list(set1 | set2)
atom_subset.sort()
else:
atom_subset = None
global_data.set('atom_subset', atom_subset)
global_data.set('excluded_pairs', list(excluded_pairs))
one_four_pairs = set(global_data.get('1_4_pairs')) \
- excluded_pairs
global_data.set('1_4_pairs', list(one_four_pairs))
global_data.add('initialized', 'excluded_pairs')
return global_data.get('excluded_pairs'), \
global_data.get('1_4_pairs'), \
global_data.get('atom_subset')
def addToForceConstants(total_fc, indices, small_fc):
indices = map(None, indices, range(len(indices)))
for i1, i2 in map(lambda i: (i,i), indices) + Utility.pairs(indices):
ii1, jj1 = i1
ii2, jj2 = i2
if ii1 > ii2:
ii1, ii2 = ii2, ii1
jj1, jj2 = jj2, jj1
jj1 = 3*jj1
jj2 = 3*jj2
total_fc[ii1,:,ii2,:] = total_fc[ii1,:,ii2,:] + \
small_fc[jj1:jj1+3, jj2:jj2+3]
def __init__(self, ba1, ba2, cb):
self.ba1 = ba1 # bond angle 1
self.ba2 = ba2 # bond angle 2
# cb is the common bond, i.e. the central bond for a proper dihedral
if Utility.uniqueID(self.ba2) < Utility.uniqueID(self.ba1):
self.ba1, self.ba2 = self.ba2, self.ba1
self.improper = (self.ba1.ca is self.ba2.ca)
if self.improper:
self.b1 = self.ba1.otherBond(cb)
self.b2 = cb
self.b3 = self.ba2.otherBond(cb)
self.a1 = self.ba1.ca # central atom
self.a2 = self.b1.otherAtom(self.ba1.ca)
self.a3 = cb.otherAtom(self.ba1.ca)
self.a4 = self.b3.otherAtom(self.ba2.ca)
# each improper dihedral will come in three versions;
# identify an arbitrary unique one for constructing the list
self.normalized = Utility.uniqueID(cb) < Utility.uniqueID(self.b1)\
and Utility.uniqueID(cb) < \
Utility.uniqueID(self.b3)
else:
self.b1 = self.ba1.otherBond(cb)
self.b2 = cb
self.b3 = self.ba2.otherBond(cb)
self.a1 = self.b1.otherAtom(self.ba1.ca)
self.a2 = self.ba1.ca # these two are
self.a3 = self.ba2.ca # on the common bond
self.a4 = self.b3.otherAtom(self.ba2.ca)
self.normalized = self.a1 is not self.a4
def databasePath(filename, directory, try_direct = False):
if Utility.isURL(filename):
return filename
filename = os.path.expanduser(filename)
if try_direct and os.path.exists(filename):
return os.path.normcase(filename)
entries = []
if os.path.split(filename)[0] == '':
for p in path:
if Utility.isURL(p):
url = Utility.joinURL(p, directory+'/'+filename)
if Utility.checkURL(url):
entries.append(url)
else:
full_name = os.path.join(os.path.join(p, directory), filename)
if os.path.exists(full_name):
entries.append(os.path.normcase(full_name))
if len(entries) == 0:
raise IOError("Database entry %s/%s not found" % (directory, filename))
else:
if len(entries) > 1:
Utility.warning("multiple database entries for %s/%s, using first one"
% (directory, filename))
for e in entries:
sys.stderr.write(e+'\n')
return entries[0]
def databasePath(filename, directory, try_direct=False):
if Utility.isURL(filename):
return filename
filename = os.path.expanduser(filename)
if try_direct and os.path.exists(filename):
return os.path.normcase(filename)
entries = []
if os.path.split(filename)[0] == '':
for p in path:
if Utility.isURL(p):
url = Utility.joinURL(p, directory + '/' + filename)
if Utility.checkURL(url):
entries.append(url)
else:
full_name = os.path.join(os.path.join(p, directory), filename)
if os.path.exists(full_name):
entries.append(os.path.normcase(full_name))
if len(entries) == 0:
raise IOError("Database entry %s/%s not found" % (directory, filename))
else:
if len(entries) > 1:
Utility.warning(
"multiple database entries for %s/%s, using first one" %
(directory, filename))
for e in entries:
sys.stderr.write(e + '\n')
return entries[0]
def __init__(self, ba1, ba2, cb):
self.ba1 = ba1 # bond angle 1
self.ba2 = ba2 # bond angle 2
# cb is the common bond, i.e. the central bond for a proper dihedral
if Utility.uniqueID(self.ba2) < Utility.uniqueID(self.ba1):
self.ba1, self.ba2 = self.ba2, self.ba1
self.improper = (self.ba1.ca is self.ba2.ca)
if self.improper:
self.b1 = self.ba1.otherBond(cb)
self.b2 = cb
self.b3 = self.ba2.otherBond(cb)
self.a1 = self.ba1.ca # central atom
self.a2 = self.b1.otherAtom(self.ba1.ca)
self.a3 = cb.otherAtom(self.ba1.ca)
self.a4 = self.b3.otherAtom(self.ba2.ca)
# each improper dihedral will come in three versions;
# identify an arbitrary unique one for constructing the list
self.normalized = Utility.uniqueID(cb) < Utility.uniqueID(self.b1)\
and Utility.uniqueID(cb) < \
Utility.uniqueID(self.b3)
else:
self.b1 = self.ba1.otherBond(cb)
self.b2 = cb
self.b3 = self.ba2.otherBond(cb)
self.a1 = self.b1.otherAtom(self.ba1.ca)
self.a2 = self.ba1.ca # these two are
self.a3 = self.ba2.ca # on the common bond
self.a4 = self.b3.otherAtom(self.ba2.ca)
self.normalized = self.a1 is not self.a4
def evaluatorTerms(self, universe, subset1, subset2, global_data):
nothing = N.zeros((0, 2), N.Int)
if subset1 is not None:
set1 = set(a.index for a in subset1.atomList())
set2 = set(a.index for a in subset2.atomList())
excluded_pairs = set(Utility.orderedPairs(list(set1-set2))) \
| set(Utility.orderedPairs(list(set2-set1)))
excluded_pairs = N.array(list(excluded_pairs))
atom_subset = list(set1 | set2)
atom_subset.sort()
atom_subset = N.array(atom_subset)
else:
atom_subset = N.array([], N.Int)
excluded_pairs = nothing
nbl = NonbondedList(excluded_pairs, nothing, atom_subset, universe._spec,
self.cutoff)
update = NonbondedListTerm(nbl)
cutoff = self.cutoff
if cutoff is None:
cutoff = 0.
ev = ANTerm(universe._spec, nbl, cutoff, self.scale_factor)
return [update, ev]
def evaluatorTerms(self, universe, subset1, subset2, global_data):
nothing = N.zeros((0, 2), N.Int)
if subset1 is not None:
set1 = set(a.index for a in subset1.atomList())
set2 = set(a.index for a in subset2.atomList())
excluded_pairs = set(Utility.orderedPairs(list(set1-set2))) \
| set(Utility.orderedPairs(list(set2-set1)))
excluded_pairs = N.array(list(excluded_pairs))
atom_subset = list(set1 | set2)
atom_subset.sort()
atom_subset = N.array(atom_subset)
else:
atom_subset = N.array([], N.Int)
excluded_pairs = nothing
nbl = NonbondedList(excluded_pairs, nothing, atom_subset,
universe._spec, self.cutoff)
update = NonbondedListTerm(nbl)
cutoff = self.cutoff
if cutoff is None:
cutoff = 0.
ev = ANTerm(universe._spec, nbl, cutoff, self.scale_factor)
return [update, ev]
def viewSequence(object, conf_list, periodic = False, label = None):
"""
Launches an animation using an external viewer.
:param object: the object for which the animation is displayed.
:type object: :class:`~MMTK.Collections.GroupOfAtoms`
:param conf_list: a sequence of configurations that define the animation
:type conf_list: sequence
:param periodic: if True, turn animation into a loop
:param label: an optional text string that some interfaces
use to pass a description of the object to the
visualization system.
:type label: str
"""
pdbviewer, exec_path = viewer.get('pdb', (None, None))
function = {'vmd': viewSequenceVMD,
'xmol': viewSequenceXMol,
'imol': viewSequenceIMol,
None: None}[pdbviewer]
if function is None:
Utility.warning('No viewer with animation feature defined.')
else:
function(object, conf_list, periodic, label)
def __init__(self, universe, rigid_bodies):
"""
:param universe: the universe for which the subspace is created
:type universe: :class:`~MMTK.Universe.Universe`
:param rigid_bodies: a list or set of rigid bodies
with some common atoms
"""
ex_ey_ez = [Vector(1.,0.,0.), Vector(0.,1.,0.), Vector(0.,0.,1.)]
# Constructs
# 1) a list of vectors describing the rigid-body motions of each
# rigid body as if it were independent.
# 2) a list of pair-distance constraint vectors for all pairs of
# atoms inside a rigid body.
# The LRB subspace is constructed from the projections of the
# first set of vectors onto the orthogonal complement of the
# subspace generated by the second set of vectors.
vectors = []
c_vectors = []
for rb in rigid_bodies:
atoms = rb.atomList()
for d in ex_ey_ez:
v = ParticleProperties.ParticleVector(universe)
for a in atoms:
v[a] = d
vectors.append(v)
if len(atoms) > 1:
center = rb.centerOfMass()
iv = len(vectors)-3
for d in ex_ey_ez:
v = ParticleProperties.ParticleVector(universe)
for a in atoms:
v[a] = d.cross(a.position()-center)
for vt in vectors[iv:]:
v -= v.dotProduct(vt)*vt
if v.dotProduct(v) > 0.:
vectors.append(v)
for a1, a2 in Utility.pairs(atoms):
distance = universe.distanceVector(a1.position(),
a2.position())
v = ParticleProperties.ParticleVector(universe)
v[a1] = distance
v[a2] = -distance
c_vectors.append(v)
if c_vectors:
constraints = Subspace(universe, c_vectors)
vectors = [constraints.projectionComplementOf(v)
for v in vectors]
Subspace.__init__(self, universe, vectors)
def __init__(self, universe, rigid_bodies):
"""
:param universe: the universe for which the subspace is created
:type universe: :class:~MMTK.Universe.Universe
:param rigid_bodies: a list or set of rigid bodies
with some common atoms
"""
ex_ey_ez = [Vector(1.,0.,0.), Vector(0.,1.,0.), Vector(0.,0.,1.)]
# Constructs
# 1) a list of vectors describing the rigid-body motions of each
# rigid body as if it were independent.
# 2) a list of pair-distance constraint vectors for all pairs of
# atoms inside a rigid body.
# The LRB subspace is constructed from the projections of the
# first set of vectors onto the orthogonal complement of the
# subspace generated by the second set of vectors.
vectors = []
c_vectors = []
for rb in rigid_bodies:
atoms = rb.atomList()
for d in ex_ey_ez:
v = ParticleProperties.ParticleVector(universe)
for a in atoms:
v[a] = d
vectors.append(v)
if len(atoms) > 1:
center = rb.centerOfMass()
iv = len(vectors)-3
for d in ex_ey_ez:
v = ParticleProperties.ParticleVector(universe)
for a in atoms:
v[a] = d.cross(a.position()-center)
for vt in vectors[iv:]:
v -= v.dotProduct(vt)*vt
if v.dotProduct(v) > 0.:
vectors.append(v)
for a1, a2 in Utility.pairs(atoms):
distance = universe.distanceVector(a1.position(),
a2.position())
v = ParticleProperties.ParticleVector(universe)
v[a1] = distance
v[a2] = -distance
c_vectors.append(v)
if c_vectors:
constraints = Subspace(universe, c_vectors)
vectors = [constraints.projectionComplementOf(v)
for v in vectors]
Subspace.__init__(self, universe, vectors)
def evaluatorParameters(self, universe, subset1, subset2, global_data):
if universe.is_periodic and \
(len(self.atom_indices_1) > 1 or len(self.atom_indices_1) > 1):
raise ValueError("Center-of-mass restraints not implemented"
" for periodic universes")
ok = False
for s1, s2 in [(subset1, subset2), (subset2, subset1)]:
if s1 is None and s1 is None:
ok = True
break
s1 = set(a.index for a in s1.atomIterator())
diff1 = set(self.atom_indices_1).difference(s1)
s2 = set(a.index for a in s2.atomIterator())
diff2 = set(self.atom_indices_2).difference(s2)
if not diff1 and not diff2:
# Each object is in one of the subsets
ok = True
break
if (diff1 and len(diff1) != len(self.atom_indices_1)) \
or (diff2 and len(diff2) != len(self.atom_indices_2)):
# The subset contains some but not all of the
# restrained atoms.
raise ValueError("Restrained atoms partially " "in a subset")
global_data.add('initialized', self.__class__)
if not ok:
# The objects are not in the subsets, so there is no
# contribution to the total energy.
return {'harmonic_distance_cm': []}
if self.nb_exclusion:
assert len(self.atom_indices_1) == 1
assert len(self.atom_indices_2) == 1
i1 = self.atom_indices_1[0]
i2 = self.atom_indices_2[0]
global_data.add('excluded_pairs', Utility.normalizePair((i1, i2)))
if len(self.atom_indices_1) == 1 and len(self.atom_indices_2) == 1:
# Keep the old format for the single-atom case for best
# compatibility with older MMTK versions.
return {
'harmonic_distance_term':
[(self.atom_indices_1[0], self.atom_indices_2[0],
self.distance, self.force_constant)]
}
else:
return {
'harmonic_distance_cm':
[(self.atom_indices_1, self.atom_indices_2, self.distance,
self.force_constant)]
}
def addBondTerm(self, data, bond, object, global_data):
a1 = bond.a1
a2 = bond.a2
i1 = a1.index
i2 = a2.index
global_data.add('excluded_pairs', Utility.normalizePair((i1, i2)))
t1 = global_data.atom_type[a1]
t2 = global_data.atom_type[a2]
try:
p = self.dataset.bondParameters(t1, t2)
except KeyError:
raise KeyError(('No parameters for bond %s (atom type %s)' +
' - %s (atom type %s)') % (str(a1), t1,
str(a2), t2))
if p is not None and p[1] != 0.:
data.add('bonds', (i1, i2, p[0], p[1]*self.scale_factor))
def addBondTerm(self, data, bond, object, global_data):
a1 = bond.a1
a2 = bond.a2
i1 = a1.index
i2 = a2.index
global_data.add('excluded_pairs', Utility.normalizePair((i1, i2)))
t1 = global_data.atom_type[a1]
t2 = global_data.atom_type[a2]
try:
p = self.dataset.bondParameters(t1, t2)
except KeyError:
raise KeyError(
('No parameters for bond %s (atom type %s)' +
' - %s (atom type %s)') % (str(a1), t1, str(a2), t2))
if p is not None and p[1] != 0.:
data.add('bonds', (i1, i2, p[0], p[1] * self.scale_factor))
def addBondTerm(self, data, bond, object, global_data):
if not self.arguments[0]:
return
a1 = bond.a1
a2 = bond.a2
i1 = a1.index
i2 = a2.index
global_data.add('excluded_pairs', Utility.normalizePair((i1, i2)))
t1 = global_data.atom_type[a1]
t2 = global_data.atom_type[a2]
try:
p = self.dataset.bondParameters(t1, t2)
except KeyError:
raise KeyError('No parameters for bond ' + a1 + '--' + a2)
if p is not None:
d = data.get('universe').distance(a1, a2)
data.add('bonds', (i1, i2, d, p[1]))
def forceConstantTest(universe, atoms = None, delta = 0.0001):
e0, grad0, fc = universe.energyGradientsAndForceConstants()
if atoms is None:
atoms = universe.atomList()
for a1, a2 in map(lambda a: (a,a), atoms) + Utility.pairs(atoms):
print a1, a2
print fc[a1, a2]
num_fc = []
for v in [VectorModule.ex, VectorModule.ey, VectorModule.ez]:
x = a1.position()
a1.setPosition(x+delta*v)
e_plus, grad_plus = universe.energyAndGradients()
a1.setPosition(x-delta*v)
e_minus, grad_minus = universe.energyAndGradients()
a1.setPosition(x)
num_fc.append(0.5*(grad_plus[a2]-grad_minus[a2])/delta)
print Numeric.array(map(lambda a: a.array, num_fc))
def addBondTerm(self, data, bond, object, global_data):
if not self.arguments[0]:
return
a1 = bond.a1
a2 = bond.a2
i1 = a1.index
i2 = a2.index
global_data.add('excluded_pairs', Utility.normalizePair((i1, i2)))
t1 = global_data.atom_type[a1]
t2 = global_data.atom_type[a2]
try:
p = self.dataset.bondParameters(t1, t2)
except KeyError:
raise KeyError('No parameters for bond ' + `a1` + '--' + `a2`)
if p is not None:
d = data.get('universe').distance(a1, a2)
data.add('bonds', (i1, i2, d, p[1]))
def forceConstantTest(universe, atoms=None, delta=0.0001):
e0, grad0, fc = universe.energyGradientsAndForceConstants()
if atoms is None:
atoms = universe.atomList()
for a1, a2 in map(lambda a: (a, a), atoms) + Utility.pairs(atoms):
print a1, a2
print fc[a1, a2]
num_fc = []
for v in [ex, ey, ez]:
x = a1.position()
a1.setPosition(x + delta * v)
e_plus, grad_plus = universe.energyAndGradients()
a1.setPosition(x - delta * v)
e_minus, grad_minus = universe.energyAndGradients()
a1.setPosition(x)
num_fc.append(0.5 * (grad_plus[a2] - grad_minus[a2]) / delta)
print Numeric.array(map(lambda a: a.array, num_fc))
def evaluatorParameters(self, universe, subset1, subset2, global_data):
if universe.is_periodic and \
(len(self.atom_indices_1) > 1 or len(self.atom_indices_1) > 1):
raise ValueError("Center-of-mass restraints not implemented"
" for periodic universes")
ok = False
for s1, s2 in [(subset1, subset2), (subset2, subset1)]:
if s1 is None and s1 is None:
ok = True
break
s1 = set(a.index for a in s1.atomIterator())
diff1 = set(self.atom_indices_1).difference(s1)
s2 = set(a.index for a in s2.atomIterator())
diff2 = set(self.atom_indices_2).difference(s2)
if not diff1 and not diff2:
# Each object is in one of the subsets
ok = True
break
if (diff1 and len(diff1) != len(self.atom_indices_1)) \
or (diff2 and len(diff2) != len(self.atom_indices_2)):
# The subset contains some but not all of the
# restrained atoms.
raise ValueError("Restrained atoms partially "
"in a subset")
global_data.add('initialized', self.__class__)
if not ok:
# The objects are not in the subsets, so there is no
# contribution to the total energy.
return {'harmonic_distance_cm': []}
if self.nb_exclusion:
assert len(self.atom_indices_1) == 1
assert len(self.atom_indices_2) == 1
i1 = self.atom_indices_1[0]
i2 = self.atom_indices_2[0]
global_data.add('excluded_pairs', Utility.normalizePair((i1, i2)))
if len(self.atom_indices_1) == 1 and len(self.atom_indices_2) == 1:
# Keep the old format for the single-atom case for best
# compatibility with older MMTK versions.
return {'harmonic_distance_term':
[(self.atom_indices_1[0], self.atom_indices_2[0],
self.distance, self.force_constant)]}
else:
return {'harmonic_distance_cm':
[(self.atom_indices_1, self.atom_indices_2,
self.distance, self.force_constant)]}
def removeObject(self, object):
"""
Remove an object or a list or collection of objects from the
collection. The object(s) to be removed must be elements of the
collection.
:param object: the object to be removed, or a list or collection
of objects whose elements are to be removed
:raises ValueError: if the object is not an element of the collection
"""
from MMTK.ChemicalObjects import isChemicalObject
if isChemicalObject(object):
self.removeChemicalObject(object)
elif isCollection(object) or Utility.isSequenceObject(object):
for o in object:
self.removeObject(o)
else:
raise ValueError('Object not in this collection')
def removeObject(self, object):
"""
Remove an object or a list or collection of objects from the
collection. The object(s) to be removed must be elements of the
collection.
:param object: the object to be removed, or a list or collection
of objects whose elements are to be removed
:raises ValueError: if the object is not an element of the collection
"""
from MMTK.ChemicalObjects import isChemicalObject
if isChemicalObject(object):
self.removeChemicalObject(object)
elif isCollection(object) or Utility.isSequenceObject(object):
for o in object:
self.removeObject(o)
else:
raise ValueError('Object not in this collection')
def addBondAngleTerm(self, data, angle, object, global_data):
a1 = angle.a1
a2 = angle.a2
ca = angle.ca
i1 = a1.index
i2 = a2.index
ic = ca.index
global_data.add('excluded_pairs', Utility.normalizePair((i1, i2)))
t1 = global_data.atom_type[a1]
t2 = global_data.atom_type[a2]
tc = global_data.atom_type[ca]
try:
p = self.dataset.bondAngleParameters(t1, tc, t2)
except KeyError:
raise KeyError(('No parameters for angle %s (atom type %s)' +
' - %s (atom type %s) - %s (atom type %s)') %
(str(a1), t1, str(ca), tc, str(a2), t2))
if p is not None and p[1] != 0.:
data.add('angles', (i1, ic, i2, p[0], p[1] * self.scale_factor))
def addBondAngleTerm(self, data, angle, object, global_data):
a1 = angle.a1
a2 = angle.a2
ca = angle.ca
i1 = a1.index
i2 = a2.index
ic = ca.index
global_data.add('excluded_pairs', Utility.normalizePair((i1, i2)))
t1 = global_data.atom_type[a1]
t2 = global_data.atom_type[a2]
tc = global_data.atom_type[ca]
try:
p = self.dataset.bondAngleParameters(t1, tc, t2)
except KeyError:
raise KeyError(('No parameters for angle %s (atom type %s)' +
' - %s (atom type %s) - %s (atom type %s)')
% (str(a1), t1, str(ca), tc, str(a2), t2))
if p is not None and p[1] != 0.:
data.add('angles', (i1, ic, i2, p[0], p[1]*self.scale_factor))
def addDihedralTerm(self, data, dihedral, object, global_data):
a1 = dihedral.a1
a2 = dihedral.a2
a3 = dihedral.a3
a4 = dihedral.a4
i1 = a1.index
i2 = a2.index
i3 = a3.index
i4 = a4.index
global_data.add('1_4_pairs', Utility.normalizePair((i1, i4)))
t1 = global_data.atom_type[a1]
t2 = global_data.atom_type[a2]
t3 = global_data.atom_type[a3]
t4 = global_data.atom_type[a4]
terms = self.dataset.dihedralParameters(t1, t2, t3, t4)
if terms is not None:
for p in terms:
if p[2] != 0.:
data.add('dihedrals', (i1, i2, i3, i4,
p[0], p[1], p[2]*self.scale_factor))
def addObject(self, object):
"""
Add objects to the collection.
:param object: the object(s) to be added. If it is another collection
or a list, all of its elements are added
"""
from MMTK.ChemicalObjects import isChemicalObject
if isChemicalObject(object):
self.addChemicalObject(object)
elif isCollection(object):
self.addChemicalObjectList(object.objectList())
elif Utility.isSequenceObject(object):
if object and isChemicalObject(object[0]):
self.addChemicalObjectList(list(object))
else:
for o in object:
self.addObject(o)
else:
raise TypeError('Wrong object type in collection')
def addObject(self, object):
"""
Add objects to the collection.
:param object: the object(s) to be added. If it is another collection
or a list, all of its elements are added
"""
from MMTK.ChemicalObjects import isChemicalObject
if isChemicalObject(object):
self.addChemicalObject(object)
elif isCollection(object):
self.addChemicalObjectList(object.objectList())
elif Utility.isSequenceObject(object):
if object and isChemicalObject(object[0]):
self.addChemicalObjectList(list(object))
else:
for o in object:
self.addObject(o)
else:
raise TypeError('Wrong object type in collection')
def addDihedralTerm(self, data, dihedral, object, global_data):
a1 = dihedral.a1
a2 = dihedral.a2
a3 = dihedral.a3
a4 = dihedral.a4
i1 = a1.index
i2 = a2.index
i3 = a3.index
i4 = a4.index
global_data.add('1_4_pairs', Utility.normalizePair((i1, i4)))
t1 = global_data.atom_type[a1]
t2 = global_data.atom_type[a2]
t3 = global_data.atom_type[a3]
t4 = global_data.atom_type[a4]
terms = self.dataset.dihedralParameters(t1, t2, t3, t4)
if terms is not None:
for p in terms:
if p[2] != 0.:
data.add(
'dihedrals',
(i1, i2, i3, i4, p[0], p[1], p[2] * self.scale_factor))
def excludedPairs(self, subset1, subset2, global_data):
if 'excluded_pairs' not in global_data.get('initialized'):
excluded_pairs = global_data.get('excluded_pairs')
if subset1 is not None:
for s1, s2 in [(subset1, subset2), (subset2, subset1)]:
set = {}
for a in s1.atomList():
set[a.index] = None
for a in s2.atomList():
try:
del set[a.index]
except KeyError: pass
excluded_pairs = excluded_pairs + \
Utility.pairs(set.keys())
set = {}
for a in subset1.atomList():
set[a.index] = None
for a in subset2.atomList():
set[a.index] = None
atom_subset = set.keys()
atom_subset.sort()
else:
atom_subset = None
global_data.set('atom_subset', atom_subset)
excluded_pairs = map(_normalizePair, excluded_pairs)
excluded_pairs.sort(_cmpPair)
_makeUnique(excluded_pairs)
global_data.set('excluded_pairs', excluded_pairs)
one_four_pairs = map(_normalizePair,
global_data.get('1_4_pairs'))
one_four_pairs.sort(_cmpPair)
_makeUnique(one_four_pairs)
_eliminateExcluded(one_four_pairs, excluded_pairs)
global_data.set('1_4_pairs', one_four_pairs)
global_data.add('initialized', 'excluded_pairs')
return global_data.get('excluded_pairs'), \
global_data.get('1_4_pairs'), \
global_data.get('atom_subset')
def __init__(self, filename, database_name, module, instancevars):
self.filename = filename
self.database_name = database_name
file_text = Utility.readURL(filename)
newvars = {}
six.exec_(file_text, vars(module), newvars)
for name, value in newvars.items():
setattr(self, name, value)
self.parent = None
if not hasattr(self, 'instance'): self.instance = []
for attr in instancevars + ('parent', ):
if not hasattr(self, attr): setattr(self, attr, [])
if attr not in self.instance: self.instance.append(attr)
attributes = vars(self).items()
attributes.sort(lambda a, b: cmp(a[0], b[0]))
for name, object in attributes:
if hasattr(object, 'is_instance_var'):
if name not in self.instance:
self.instance.append(name)
object.parent = self
object.name = name
if hasattr(object, 'object_list'):
getattr(self, object.object_list).append(object)
def addBondAngleTerm(self, data, angle, object, global_data):
if not self.arguments[1]:
return
a1 = angle.a1
a2 = angle.a2
ca = angle.ca
i1 = a1.index
i2 = a2.index
ic = ca.index
global_data.add('excluded_pairs', Utility.normalizePair((i1, i2)))
t1 = global_data.atom_type[a1]
t2 = global_data.atom_type[a2]
tc = global_data.atom_type[ca]
try:
p = self.dataset.bondAngleParameters(t1, tc, t2)
except KeyError:
raise KeyError('No parameters for angle ' + `a1` +
'--' + `ca` + '--' + `a2`)
if p is not None:
v1 = a1.position()-ca.position()
v2 = a2.position()-ca.position()
angle = v1.angle(v2)
data.add('angles', (i1, ic, i2, angle) + p[1:])