"""
This module contains classes for parsing and processing CHARMM parameter,
topology, and stream files. It only extracts atom properties from the
topology files and extracts all parameters from the parameter files
Author: Jason M. Swails
"""
from __future__ import absolute_import, division, print_function
import warnings
from collections import OrderedDict
from copy import copy
from itertools import permutations
from .exceptions import ParameterError, ParameterWarning
from .topologyobjects import (AtomType, DihedralType, DihedralTypeList,
NoUreyBradley, UnassignedAtomType)
from .utils.six import iteritems, itervalues
from .utils.six.moves import range #pylint: disable=W0622,E0401
[docs]class ParameterSet(object):
"""
Stores a parameter set defining a force field
Attributes
----------
atom_types : dict(str:AtomType)
Dictionary mapping the names of the atom types to the corresponding AtomType instances
atom_types_int : dict(int:AtomType)
Dictionary mapping the serial indexes of the atom types to the corresponding AtomType
instances
atom_types_tuple : dict((str,int):AtomType)
Dictionary mapping the (name,number) tuple of the atom types to the corresponding AtomType
instances
bond_types : dict((str,str):AtomType)
Dictionary mapping the 2-element tuple of the names of the two atom types involved in the
bond to the BondType instances
angle_types : dict((str,str,str):AngleType)
Dictionary mapping the 3-element tuple of the names of the three atom types involved in the
angle to the AngleType instances
urey_bradley_types : dict((str,str,str):BondType)
Dictionary mapping the 3-element tuple of the names of the three atom types involved in the
angle to the BondType instances of the Urey-Bradley terms
dihedral_types : dict((str,str,str,str):list(DihedralType))
Dictionary mapping the 4-element tuple of the names of the four atom types involved in the
dihedral to the DihedralType instances. Since each torsion term can be a multiterm
expansion, each item corresponding to a key in this dict is a list of `DihedralType`s for
each term in the expansion
improper_types : dict((str,str,str,str):ImproperType)
Dictionary mapping the 4-element tuple of the names of the four atom types involved in the
improper torsion to the ImproperType instances
improper_periodic_types : dict((str,str,str,str):DihedralType)
Dictionary mapping the 4-element tuple of the names of the four atom types involved in the
improper torsion (modeled as a Fourier series) to the DihedralType instances. Note, the
central atom should always be put in the *third* position of the key
rb_torsion_types : dict((str,str,str,str):RBTorsionType)
Dictionary mapping the 4-element tuple of the names of the four atom types involved in the
Ryckaert-Bellemans torsion to the RBTorsionType instances
cmap_types : dict((str,str,str,str,str,str,str,str):CmapType)
Dictionary mapping the 5-element tuple of the names of the five atom types involved in the
correction map to the CmapType instances
nbfix_types : dict((str,str):(float,float))
Dictionary mapping the 2-element tuple of the names of the two atom types whose LJ terms are
modified to the tuple of the (epsilon,rmin) terms for that off-diagonal term
pair_types : dict((str,str):NonbondedExceptionType)
Dictionary mapping the 2-element tuple of atom type names for which explicit exclusion rules
should be applied
parametersets : list(str)
List of parameter set names processed in the current ParameterSet
residues : dict(str:ResidueTemplate|ResidueTemplateContainer)
A library of ResidueTemplate objects mapped to the residue name defined in the force field
library files
"""
def __init__(self):
# Instantiate the list types
self.atom_types = self.atom_types_str = OrderedDict()
self.atom_types_int = OrderedDict()
self.atom_types_tuple = OrderedDict()
self.bond_types = OrderedDict()
self.angle_types = OrderedDict()
self.urey_bradley_types = OrderedDict()
self.dihedral_types = OrderedDict()
self.improper_types = OrderedDict()
self.improper_periodic_types = OrderedDict()
self.rb_torsion_types = OrderedDict()
self.cmap_types = OrderedDict()
self.nbfix_types = OrderedDict()
self.pair_types = OrderedDict()
self.parametersets = []
self._combining_rule = 'lorentz'
self.residues = OrderedDict()
self.patches = OrderedDict()
self.default_scee = self.default_scnb = 1.0
self._improper_key_map = OrderedDict()
def __copy__(self):
other = type(self)()
for key, item in iteritems(self.atom_types):
other.atom_types[key] = copy(item)
for key, item in iteritems(self.atom_types_int):
other.atom_types_int[key] = copy(item)
for key, item in iteritems(self.atom_types_tuple):
other.atom_types_tuple[key] = copy(item)
for key, item in iteritems(self.bond_types):
if key in other.bond_types: continue
typ = copy(item)
other.bond_types[key] = typ
other.bond_types[tuple(reversed(key))] = typ
for key, item in iteritems(self.pair_types):
if key in other.pair_types: continue
typ = copy(item)
other.pair_types[key] = typ
other.pair_types[tuple(reversed(key))] = typ
for key, item in iteritems(self.angle_types):
if key in other.angle_types: continue
typ = copy(item)
other.angle_types[key] = typ
other.angle_types[tuple(reversed(key))] = typ
for key, item in iteritems(self.dihedral_types):
if key in other.dihedral_types: continue
typ = copy(item)
other.dihedral_types[key] = typ
other.dihedral_types[tuple(reversed(key))] = typ
for key, item in iteritems(self.rb_torsion_types):
if key in other.rb_torsion_types: continue
typ = copy(item)
other.rb_torsion_types[key] = typ
other.rb_torsion_types[tuple(reversed(key))] = typ
for key, item in iteritems(self.improper_types):
if key in other.improper_types: continue
other.improper_types[key] = copy(item)
for key, item in iteritems(self.improper_periodic_types):
if key in other.improper_periodic_types: continue
typ = copy(item)
other.improper_periodic_types[key] = typ
other.improper_periodic_types[tuple(reversed(key))] = typ
for key, item in iteritems(self.urey_bradley_types):
if key in other.urey_bradley_types: continue
typ = copy(item)
other.urey_bradley_types[key] = typ
other.urey_bradley_types[tuple(reversed(key))] = typ
for key, item in iteritems(self.cmap_types):
if key in other.cmap_types: continue
typ = copy(item)
other.cmap_types[key] = typ
other.cmap_types[tuple(reversed(key))] = typ
for key, item in iteritems(self.residues):
other.residues[key] = copy(item)
for key, item in iteritems(self.patches):
other.patches[key] = copy(item)
other._improper_key_map = copy(self._improper_key_map)
other.combining_rule = self.combining_rule
return other
[docs] @classmethod
def from_structure(cls, struct, allow_unequal_duplicates=True):
""" Extracts known parameters from a Structure instance
Parameters
----------
struct : :class:`parmed.structure.Structure`
The parametrized ``Structure`` instance from which to extract
parameters into a ParameterSet
allow_unequal_duplicates : bool, optional
If True, if two or more unequal parameter types are defined by the
same atom types, the last one encountered will be assigned. If
False, an exception will be raised. Default is True
Returns
-------
params : :class:`ParameterSet`
The parameter set with all parameters defined in the Structure
Notes
-----
The parameters here are copies of the ones in the Structure, so
modifying the generated ParameterSet will have no effect on ``struct``.
Furthermore, the *first* occurrence of each parameter will be used. If
future ones differ, they will be silently ignored, since this is
expected behavior in some instances (like with Gromacs topologies in the
ff99sb-ildn force field) unless ``allow_unequal_duplicates`` is set to
``False``
Dihedrals are a little trickier. They can be multi-term, which can be
represented either as a *single* entry in dihedrals with a type of
DihedralTypeList or multiple entries in dihedrals with a DihedralType
parameter type. In this case, the parameter is constructed from either
the first DihedralTypeList found or the first DihedralType of each
periodicity found if no matching DihedralTypeList is found.
Raises
------
:class:`parmed.exceptions.ParameterError` if allow_unequal_duplicates is
False and 2+ unequal parameters are defined between the same atom types.
`NotImplementedError` if any AMOEBA potential terms are defined in the
input structure
"""
params = cls()
found_dihed_type_list = dict()
for atom in struct.atoms:
if atom.atom_type in (UnassignedAtomType, None):
atom_type = AtomType(atom.type, None, atom.mass, atom.atomic_number)
atom_type.set_lj_params(atom.epsilon, atom.rmin, atom.epsilon_14, atom.rmin_14)
params.atom_types[atom.type] = atom_type
else:
atom_type = copy(atom.atom_type)
params.atom_types[str(atom_type)] = atom_type
if atom_type.number is not None:
params.atom_types_int[int(atom_type)] = atom_type
params.atom_types_tuple[(int(atom_type), str(atom_type))] = atom_type
if struct.has_NBFIX():
for atom in struct.atoms:
if atom.atom_type.nbfix:
other_atoms = list(atom.atom_type.nbfix.keys())
for other_atom in other_atoms:
(rmin, epsilon, rmin14, epsilon14) = atom.atom_type.nbfix[other_atom]
if (other_atom, atom.type) in params.nbfix_types:
continue
params.nbfix_types[(atom.type, other_atom)] = (rmin, epsilon)
for bond in struct.bonds:
if bond.type is None: continue
key = (bond.atom1.type, bond.atom2.type)
if key in params.bond_types:
if not allow_unequal_duplicates and params.bond_types[key] != bond.type:
raise ParameterError('Unequal bond types defined between %s and %s' % key)
continue # pragma: no cover
typ = copy(bond.type)
key = (bond.atom1.type, bond.atom2.type)
params.bond_types[key] = typ
params.bond_types[tuple(reversed(key))] = typ
for angle in struct.angles:
if angle.type is None: continue
key = (angle.atom1.type, angle.atom2.type, angle.atom3.type)
if key in params.angle_types:
if not allow_unequal_duplicates and params.angle_types[key] != angle.type:
raise ParameterError('Unequal angle types defined between %s, %s, and %s' % key)
continue # pragma: no cover
typ = copy(angle.type)
key = (angle.atom1.type, angle.atom2.type, angle.atom3.type)
params.angle_types[key] = typ
params.angle_types[tuple(reversed(key))] = typ
if angle.funct == 5:
key = (angle.atom1.type, angle.atom2.type, angle.atom3.type)
params.urey_bradley_types[key] = NoUreyBradley
params.urey_bradley_types[tuple(reversed(key))] = NoUreyBradley
for dihedral in struct.dihedrals:
if dihedral.type is None: continue
if dihedral.improper:
# Make sure the central atom comes third, but add all permutations since it's not
# clear which particular ordering the various programs require
for key in _find_improper_keys(dihedral):
if key in params.improper_periodic_types:
if (not allow_unequal_duplicates and
params.improper_periodic_types[key] != dihedral.type):
raise ParameterError('Unequal dihedral types defined between %s, %s, '
'%s, and %s' % key)
continue # pragma: no cover
typ = copy(dihedral.type)
params.improper_periodic_types[key] = typ
else:
key = (dihedral.atom1.type, dihedral.atom2.type,
dihedral.atom3.type, dihedral.atom4.type)
# Proper dihedral. Look out for multi-term forms
if key in params.dihedral_types and found_dihed_type_list[key]:
# Already found a multi-term dihedral type list
if not allow_unequal_duplicates:
if isinstance(dihedral.type, DihedralTypeList):
if params.dihedral_types[key] != dihedral.type:
raise ParameterError('Unequal dihedral types defined between %s, '
'%s, %s, and %s' % key)
elif isinstance(dihedral.type, DihedralType):
for dt in params.dihedral_types[key]:
if dt == dihedral.type:
break
else:
raise ParameterError('Unequal dihedral types defined between %s, '
'%s, %s, and %s' % key)
continue # pragma: no cover
elif key in params.dihedral_types:
# We have one term of a potentially multi-term dihedral.
if isinstance(dihedral.type, DihedralTypeList):
# This is a full Fourier series list
found_dihed_type_list[key] = True
found_dihed_type_list[tuple(reversed(key))] = True
typ = copy(dihedral.type)
params.dihedral_types[key] = typ
params.dihedral_types[tuple(reversed(key))] = typ
else:
# This *might* be another term. Make sure another term
# with its periodicity does not already exist
for t in params.dihedral_types[key]:
if t.per == dihedral.type.per:
if not allow_unequal_duplicates and t != dihedral.type:
raise ParameterError('Unequal dihedral types defined bewteen '
'%s, %s, %s, and %s' % key)
break
else:
# If we got here, we did NOT find this periodicity.
# And since this is mutating a list in-place, it
# automatically propagates to the reversed key
typ = copy(dihedral.type)
params.dihedral_types[key].append(typ)
else:
# New parameter. If it's a DihedralTypeList, assign it and
# be done with it. If it's a DihedralType, start a
# DihedralTypeList to be added to later.
if isinstance(dihedral.type, DihedralTypeList):
found_dihed_type_list[key] = True
found_dihed_type_list[tuple(reversed(key))] = True
typ = copy(dihedral.type)
params.dihedral_types[key] = typ
params.dihedral_types[tuple(reversed(key))] = typ
else:
found_dihed_type_list[key] = False
found_dihed_type_list[tuple(reversed(key))] = False
typ = DihedralTypeList()
typ.append(copy(dihedral.type))
params.dihedral_types[key] = typ
params.dihedral_types[tuple(reversed(key))] = typ
for improper in struct.impropers:
if improper.type is None: continue
key = (improper.atom1.type, improper.atom2.type,
improper.atom3.type, improper.atom4.type)
if key in params.improper_types:
if not allow_unequal_duplicates and params.improper_types[key] != improper.type:
raise ParameterError('Unequal improper types defined between '
'%s, %s, %s, and %s' % key)
continue # pragma: no cover
params.improper_types[key] = copy(improper.type)
for cmap in struct.cmaps:
if cmap.type is None: continue
key = (cmap.atom1.type, cmap.atom2.type, cmap.atom3.type, cmap.atom4.type,
cmap.atom2.type, cmap.atom3.type, cmap.atom4.type, cmap.atom5.type)
if key in params.cmap_types:
if not allow_unequal_duplicates and cmap.type != params.cmap_types[key]:
raise ParameterError('Unequal CMAP types defined between %s, %s, %s, %s, and '
'%s' % (key[0], key[1], key[2], key[3], key[7]))
continue # pragma: no cover
typ = copy(cmap.type)
params.cmap_types[key] = typ
params.cmap_types[tuple(reversed(key))] = typ
urey_brads_preassigned = len(params.urey_bradley_types) > 0
for urey in struct.urey_bradleys:
if urey.type is None or urey.type is NoUreyBradley: continue
key = _find_ureybrad_key(urey)
if key is None: continue
if urey_brads_preassigned and key not in params.urey_bradley_types:
warnings.warn('Angle corresponding to Urey-Bradley type not found',
ParameterWarning)
typ = copy(urey.type)
params.urey_bradley_types[key] = typ
params.urey_bradley_types[tuple(reversed(key))] = typ
if not urey_brads_preassigned and len(params.urey_bradley_types) > 0:
# Go through all of our angle parameters and make sure there is a
# matching Urey-Bradley list. If there's not, that means there is no
# Urey-Bradley term for that angle
for key in params.angle_types:
if key in params.urey_bradley_types: continue
params.urey_bradley_types[key] = NoUreyBradley
for adjust in struct.adjusts:
if adjust.type is None: continue
key = (adjust.atom1.type, adjust.atom2.type)
if key in params.pair_types:
if not allow_unequal_duplicates and params.pair_types[key] != adjust.type:
raise ParameterError('Unequal pair types defined between %s and %s' % key)
continue # pragma: no cover
typ = copy(adjust.type)
params.pair_types[key] = typ
params.pair_types[tuple(reversed(key))] = typ
# Trap for Amoeba potentials
if (struct.trigonal_angles or struct.out_of_plane_bends or struct.torsion_torsions or
struct.stretch_bends or struct.trigonal_angles or struct.pi_torsions):
raise NotImplementedError('Cannot extract parameters from an Amoeba-parametrized '
'system yet')
return params
[docs] def condense(self, do_dihedrals=True):
"""
This function goes through each of the parameter type dicts and
eliminates duplicate types. After calling this function, every unique
bond, angle, dihedral, improper, or cmap type will pair with EVERY key
in the type mapping dictionaries that points to the equivalent type
Parameters
----------
do_dihedrals : bool=True
Dihedrals can take the longest time to compress since testing their
equality takes the longest (this is complicated by the existence of
multi-term torsions). This flag will allow you to *skip* condensing
the dihedral parameter types (for large parameter sets, this can cut
the compression time in half)
Returns
-------
self
The instance that is being condensed
Notes
-----
The return value allows you to condense the types at construction time.
Example
-------
>>> params = ParameterSet().condense()
>>> params
<parmed.parameters.ParameterSet at 0x7f88757de090>
"""
# First scan through all of the bond types
self._condense_types(self.bond_types)
self._condense_types(self.angle_types)
self._condense_types(self.urey_bradley_types)
if do_dihedrals:
self._condense_types(self.dihedral_types)
self._condense_types(self.rb_torsion_types)
self._condense_types(self.improper_periodic_types)
self._condense_types(self.improper_types)
self._condense_types(self.cmap_types)
return self
@staticmethod
def _condense_types(typedict):
"""
Loops through the given dict and condenses all types.
Parameter
---------
typedict : dict
Type dictionary to condense
"""
keylist = list(typedict.keys())
for i in range(len(keylist) - 1):
key1 = keylist[i]
for j in range(i+1, len(keylist)):
key2 = keylist[j]
if typedict[key1] == typedict[key2]:
typedict[key2] = typedict[key1]
@property
def combining_rule(self):
return self._combining_rule
@combining_rule.setter
def combining_rule(self, value):
if value not in ('lorentz', 'geometric'):
raise ValueError('combining_rule must be "lorentz" or "geometric"')
self._combining_rule = value
[docs] def typeify_templates(self):
""" Assign atom types to atom names in templates """
from parmed.modeller import ResidueTemplateContainer, ResidueTemplate
for residue in itervalues(self.residues):
if isinstance(residue, ResidueTemplateContainer):
for res in residue:
for atom in res:
atom.atom_type = self.atom_types[atom.type]
else:
assert isinstance(residue, ResidueTemplate), 'Wrong type!'
for atom in residue:
atom.atom_type = self.atom_types[atom.type]
def _find_ureybrad_key(urey):
"""
Finds a key for a given Urey-Bradley by finding the middle atom in an angle.
Raises a ParameterWarning if no middle atom found
"""
a1, a2 = urey.atom1, urey.atom2
shared_bond_partners = set(a1.bond_partners) & set(a2.bond_partners)
if len({a.type for a in shared_bond_partners}) != 1:
warnings.warn('Urey-Bradley %r shares multiple central atoms', ParameterWarning)
return (a1.type, list(shared_bond_partners)[0].type, a2.type)
def _find_improper_keys(dih):
""" Finds the central atom (i.e., that bonded to everything else) """
assert dih.improper, 'Should not be called on non-improper!'
all_atoms = {dih.atom1, dih.atom2, dih.atom3, dih.atom4}
for atom in all_atoms:
for oatom in all_atoms:
if oatom is atom:
continue
if oatom not in atom.bond_partners:
break
else:
# This *is* the central atom
for key in permutations([a.type for a in all_atoms if a is not atom]):
yield (key[0], key[1], atom.type, key[2])
return # break out of the generator
# If we got here, we found no central atom. *assume* it's the third spot already...
for key in permutations([dih.atom1.type, dih.atom2.type, dih.atom4.type]):
yield (key[0], key[1], dih.atom3.type, key[2])