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CHARMMStereochemistryRestraint.h
Go to the documentation of this file.
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/**
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* \file IMP/atom/CHARMMStereochemistryRestraint.h
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* \brief Class to maintain CHARMM stereochemistry.
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*
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* Copyright 2007-2013 IMP Inventors. All rights reserved.
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*
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*/
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#ifndef IMPATOM_CHARMM_STEREOCHEMISTRY_RESTRAINT_H
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#define IMPATOM_CHARMM_STEREOCHEMISTRY_RESTRAINT_H
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#include <IMP/atom/atom_config.h>
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#include <
IMP/Pointer.h
>
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#include <
IMP/Restraint.h
>
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#include "
StereochemistryPairFilter.h
"
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#include "
Hierarchy.h
"
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#include "
charmm_segment_topology.h
"
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#include "
BondSingletonScore.h
"
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#include "
AngleSingletonScore.h
"
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#include "
DihedralSingletonScore.h
"
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#include "
ImproperSingletonScore.h
"
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IMPATOM_BEGIN_NAMESPACE
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//! Enforce CHARMM stereochemistry on the given Hierarchy.
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/** It is assumed that the Hierarchy has already had CHARMM atom types
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assigned and conforms with the CHARMM topology information
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(for example, by calling CHARMMTopology::setup_hierarchy() first).
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\note This is a convenient high-level wrapper; the bonds, angles,
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dihedrals and impropers can also be created manually and
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evaluated using standard IMP building blocks - for example,
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angles can be created using CHARMMParameters::create_angles()
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and then evaluated using an AngleSingletonScore in combination
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with a container::SingletonsRestraint.
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*/
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class
IMPATOMEXPORT
CHARMMStereochemistryRestraint
:
public
Restraint
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{
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Particles bonds_, angles_, dihedrals_, impropers_;
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IMP::OwnerPointer<BondSingletonScore> bond_score_;
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IMP::OwnerPointer<AngleSingletonScore> angle_score_;
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IMP::OwnerPointer<DihedralSingletonScore> dihedral_score_;
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IMP::OwnerPointer<ImproperSingletonScore> improper_score_;
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public
:
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CHARMMStereochemistryRestraint
(
Hierarchy
h,
CHARMMTopology
*topology);
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//! Get a PairFilter that excludes all stereochemical pairs.
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/** \return a StereochemistryPairFilter that excludes all 1-2 (bond),
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1-3 (angle) and 1-4 (dihedral) pairs.
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*/
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StereochemistryPairFilter
*get_pair_filter();
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IMP_RESTRAINT
(
CHARMMStereochemistryRestraint
);
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};
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IMPATOM_END_NAMESPACE
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#endif
/* IMPATOM_CHARMM_STEREOCHEMISTRY_RESTRAINT_H */