def replaceResidue(self, r_old, r_new):
for a in r_old.atoms:
self.atoms.remove(a)
obsolete_bonds = []
for b in self.bonds:
if b.a1 in r_old.atoms or b.a2 in r_old.atoms:
obsolete_bonds.append(b)
for b in obsolete_bonds:
self.bonds.remove(b)
n = self.groups.index(r_old)
if n > 0:
for b in self.bonds.bondsOf(r_old.peptide.N):
self.bonds.remove(b)
if n < len(self.groups)-1:
for b in self.bonds.bondsOf(r_old.peptide.C):
self.bonds.remove(b)
PeptideChain.replaceResidue(self.part_of, r_old, r_new)
self.groups[n] = r_new
self.atoms.extend(r_new.atoms)
self.bonds.extend(r_new.bonds)
if n > 0:
self.bonds.append(Bonds.Bond((self.groups[n-1].peptide.C,
self.groups[n].peptide.N)))
if n < len(self.groups)-1:
self.bonds.append(Bonds.Bond((self.groups[n].peptide.C,
self.groups[n+1].peptide.N)))
def _setupChain(self, circular, properties, conf):
self.atoms = []
self.bonds = []
for g in self.groups:
self.atoms.extend(g.atoms)
self.bonds.extend(g.bonds)
for i in range(len(self.groups)-1):
link1 = self.groups[i].chain_links[1]
link2 = self.groups[i+1].chain_links[0]
self.bonds.append(Bonds.Bond((link1, link2)))
if circular:
link1 = self.groups[-1].chain_links[1]
link2 = self.groups[0].chain_links[0]
self.bonds.append(Bonds.Bond((link1, link2)))
self.bonds = Bonds.BondList(self.bonds)
self.parent = None
self.type = None
self.configurations = {}
try:
self.name = properties['name']
del properties['name']
except KeyError:
self.name = ''
if conf:
conf.applyTo(self)
try:
self.translateTo(properties['position'])
del properties['position']
except KeyError:
pass
self.addProperties(properties)
def __init__(self, m, ident, owner):
from MMTK import Bonds
self.chimeraMolecule = m
self.needParmchk = set([])
self.frcmod = None
self.atomMap = owner.atomMap
self.name = m.name
self.parent = None
self.type = None
self.groups = []
for r in m.residues:
v = self._findStandardResidue(r)
if v is None:
self._makeNonStandardResidue(r)
else:
self._makeStandardResidue(r, *v)
atoms = []
bonds = []
for g in self.groups:
atoms.extend(g.atoms)
bonds.extend(g.bonds)
from chimera import Bond
for b in m.bonds:
if b.display == Bond.Never:
continue
a0, a1 = b.atoms
if a0.residue is a1.residue:
continue
mb = Bonds.Bond((self.atomMap[a0], self.atomMap[a1]))
bonds.append(mb)
self.atoms = atoms
self.bonds = Bonds.BondList(bonds)
if self.needParmchk:
self._runParmchk(ident, owner.getTempDir())
def replaceResidue(self, r_old, r_new):
"""
:param r_old: the residue to be replaced (must be part of the chain)
:type r_old: Residue
:param r_new: the residue that replaces r_old
:type r_new: Residue
"""
n = self.groups.index(r_old)
for a in r_old.atoms:
self.atoms.remove(a)
obsolete_bonds = []
for b in self.bonds:
if b.a1 in r_old.atoms or b.a2 in r_old.atoms:
obsolete_bonds.append(b)
for b in obsolete_bonds:
self.bonds.remove(b)
r_old.parent = None
self.atoms.extend(r_new.atoms)
self.bonds.extend(r_new.bonds)
r_new.sequence_number = n + 1
if r_old.name.startswith(r_old.symbol):
r_new.name = r_new.symbol + r_old.name[len(r_old.symbol):]
else:
r_new.name = r_new.symbol + ` n + 1 `
r_new.parent = self
self.groups[n] = r_new
if n > 0:
peptide_old = self.bonds.bondsOf(r_old.peptide.N)
if peptide_old:
self.bonds.remove(peptide_old[0])
if not (self.groups[n - 1].isCTerminus()
or self.groups[n].isNTerminus()):
# ConnectedChain objects can have N/C-terminal
# residues inside the (virtual) chain, so the
# test is necessary.
self.bonds.append(
Bonds.Bond((self.groups[n - 1].peptide.C,
self.groups[n].peptide.N)))
if n < len(self.groups) - 1:
peptide_old = self.bonds.bondsOf(r_old.peptide.C)
if peptide_old:
self.bonds.remove(peptide_old[0])
if not (self.groups[n].isCTerminus()
or self.groups[n + 1].isNTerminus()):
self.bonds.append(
Bonds.Bond((self.groups[n].peptide.C,
self.groups[n + 1].peptide.N)))
if isinstance(self.parent, ChemicalObjects.Complex):
self.parent.recreateAtomList()
universe = self.universe()
if universe is not None:
universe._changed(True)
def __init__(self, chains=None):
if chains is not None:
self.chains = []
self.groups = []
self.atoms = []
self.bonds = Bonds.BondList([])
self.chain_names = []
self.model = chains[0].model
version_spec = chains[0].version_spec
for c in chains:
if c.version_spec['model'] != version_spec['model']:
raise ValueError("mixing chains of different model: " +
c.version_spec['model'] + "/" +
version_spec['model'])
ng = len(self.groups)
self.chains.append((c.name, ng, ng+len(c.groups),
c.version_spec))
self.groups.extend(c.groups)
self.atoms.extend(c.atoms)
self.bonds.extend(c.bonds)
try: name = c.name
except AttributeError: name = ''
self.chain_names.append(name)
for g in self.groups:
g.parent = self
self.name = ''
self.parent = None
self.type = None
self.configurations = {}
def __init__(self, chain, groups, name = ''):
self.groups = groups
self.atoms = []
self.bonds = []
for g in self.groups:
self.atoms = self.atoms + g.atoms
self.bonds = self.bonds + g.bonds
for i in range(len(self.groups)-1):
self.bonds.append(Bonds.Bond((self.groups[i].sugar.O_3,
self.groups[i+1].phosphate.P)))
self.bonds = Bonds.BondList(self.bonds)
self.name = name
self.parent = chain.parent
self.type = None
self.configurations = {}
self.part_of = chain
def __init__(self, chain=None, groups=None, name = ''):
if chain is not None:
self.groups = groups
self.atoms = []
self.bonds = []
for g in self.groups:
self.atoms.extend(g.atoms)
self.bonds.extend(g.bonds)
for i in range(len(self.groups)-1):
link1 = self.groups[i].chain_links[1]
link2 = self.groups[i+1].chain_links[0]
self.bonds.append(Bonds.Bond((link1, link2)))
self.bonds = Bonds.BondList(self.bonds)
self.name = name
self.model = chain.model
self.parent = chain.parent
self.type = None
self.configurations = {}
self.part_of = chain
def makeChemicalObjects(self, template, top_level):
self.groups[template.name].locked = True
if top_level:
if template.attributes.has_key('sequence'):
object = ChemicalObjects.ChainMolecule(None)
else:
object = ChemicalObjects.Molecule(None)
else:
object = ChemicalObjects.Group(None)
object.atoms = []
object.bonds = Bonds.BondList([])
object.groups = []
object.type = self.groups[template.name]
object.parent = None
child_objects = []
for child in template.children:
if isinstance(child, GroupTemplate):
group = self.makeChemicalObjects(child, False)
object.groups.append(group)
object.atoms.extend(group.atoms)
object.bonds.extend(group.bonds)
group.parent = object
child_objects.append(group)
else:
atom = ChemicalObjects.Atom(child.element)
object.atoms.append(atom)
atom.parent = object
child_objects.append(atom)
for name, index in template.names.items():
setattr(object, name, child_objects[index])
child_objects[index].name = name
for name, value in template.attributes.items():
path = name.split('.')
setattr(self.namePath(object, path[:-1]), path[-1], value)
for atom1, atom2 in template.bonds:
atom1 = self.namePath(object, atom1)
atom2 = self.namePath(object, atom2)
object.bonds.append(Bonds.Bond((atom1, atom2)))
for name, vector in template.positions.items():
path = name.split('.')
self.namePath(object, path).setPosition(vector)
return object
def addGroup(self, group, bond_atom_pairs):
for a1, a2 in bond_atom_pairs:
o1 = a1.topLevelChemicalObject()
o2 = a2.topLevelChemicalObject()
if set([o1, o2]) != set([self, group]):
raise ValueError("bond %s-%s outside object" %
(str(a1), str(a2)))
self.groups.append(group)
self.atoms = self.atoms + group.atoms
group.parent = self
self.clearBondAttributes()
for a1, a2 in bond_atom_pairs:
self.bonds.append(Bonds.Bond((a1, a2)))
for b in group.bonds:
self.bonds.append(b)
def _addSSBridges(self, bonds):
for b in bonds:
cys1 = b[0]
if cys1.symbol.lower() == 'cyx':
cys_ss1 = cys1
else:
cys_ss1 = cys1._makeCystine()
self.replaceResidue(cys1, cys_ss1)
cys2 = b[1]
if cys2.symbol.lower() == 'cyx':
cys_ss2 = cys2
else:
cys_ss2 = cys2._makeCystine()
self.replaceResidue(cys2, cys_ss2)
self.bonds.append(Bonds.Bond((cys_ss1.sidechain.S_gamma,
cys_ss2.sidechain.S_gamma)))
def __init__(self, atoms, **properties):
"""
:param atoms: a list of atoms in the cluster
:type atoms: list
:keyword position: the position of the center of mass of the cluster
:type position: Scientific.Geometry.Vector
:keyword name: a name given to the cluster
:type name: str
"""
self.atoms = list(atoms)
self.parent = None
self.name = ''
self.type = None
for a in self.atoms:
if a.parent is not None:
raise ValueError(repr(a) + ' is part of ' + repr(a.parent))
a.parent = self
if a.name != '':
setattr(self, a.name, a)
properties = copy.copy(properties)
CompositeChemicalObject.__init__(self, properties)
self.bonds = Bonds.BondList([])
def __init__(self, molecule_spec, _memo=None, **properties):
"""
:param molecule_spec: a string (not case sensitive) that specifies
the molecule name in the chemical database
:type molecule_spec: str
:keyword position: the position of the center of mass of the molecule
:type position: Scientific.Geometry.Vector
:keyword name: a name given to the molecule
:type name: str
:keyword configuration: the name of a configuration listed in the
database definition of the molecule, which
is used to initialize the atom positions.
If no configuration is specified, the
configuration named "default" will be used,
if it exists. Otherwise the atom positions
are undefined.
:type configuration: str
"""
if molecule_spec is not None:
# molecule_spec is None when called from MoleculeFactory
ChemicalObject.__init__(self, molecule_spec, _memo)
properties = copy.copy(properties)
CompositeChemicalObject.__init__(self, properties)
self.bonds = Bonds.BondList(self.bonds)
def __init__(self, blueprint, _memo=None, **properties):
ChemicalObject.__init__(self, blueprint, _memo)
properties = copy.copy(properties)
CompositeChemicalObject.__init__(self, properties)
self.bonds = Bonds.BondList(self.bonds)
