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IMP Reference Guide
2.20.2
The Integrative Modeling Platform
IMP Manual
Reference Guide
Tutorial Index
Modules
Classes
Examples
include
IMP
atom
version 2.20.2
CADihedralRestraint.h
Go to the documentation of this file.
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/**
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* \file IMP/atom/CADihedralRestraint.h
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* \brief Dihedral restraint between five residues in CA-only representation.
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*
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* Copyright 2007-2022 IMP Inventors. All rights reserved.
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*
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*/
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#ifndef IMPATOM_CA_DIHEDRAL_RESTRAINT_H
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#define IMPATOM_CA_DIHEDRAL_RESTRAINT_H
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#include <IMP/atom/atom_config.h>
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#include <
IMP/Restraint.h
>
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#include <
IMP/Particle.h
>
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#include <
IMP/generic.h
>
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#include <map>
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IMPATOM_BEGIN_NAMESPACE
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//! Dihedral restraint between five residues in CA-only representation
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/** This restraint is designed to be used in conjunction with a CA-only
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representation; each restraint is applied to five CA atoms that
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correspond to five residues that are adjacent in sequence.
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A simple statistical potential is applied to score the pair of dihedral
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angles that involve the five atoms. Currently, no splining or other
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smoothing is done and no derivatives are calculated.
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*/
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class
IMPATOMEXPORT
CADihedralRestraint
:
public
Restraint
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{
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public
:
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//! Create the dihedral restraint.
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/** The value of the restraint is simply score[i*N+j] where phi0[i]
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is the closest angle in phi0 to that between p1-p2-p3-p4,
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phi1[j] is the closest angle in phi1 to that between p2-p3-p4-p5,
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and N is the number of elements in phi0.
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\param[in] m Model
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\param[in] p1 First CA atom
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\param[in] p2 Second CA atom
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\param[in] p3 Third CA atom
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\param[in] p4 Fourth CA atom
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\param[in] p5 Fifth CA atom
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\param[in] phi0 First list of angles for which scores are available
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\param[in] phi1 Second list of angles for which scores are available
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\param[in] score List of scores that correspond to phi0*phi1
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*/
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CADihedralRestraint
(
Model
*m,
ParticleIndexAdaptor
p1,
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ParticleIndexAdaptor
p2,
ParticleIndexAdaptor
p3,
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ParticleIndexAdaptor
p4,
ParticleIndexAdaptor
p5,
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Floats
phi0,
Floats
phi1,
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Floats
score);
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virtual
double
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unprotected_evaluate
(
IMP::DerivativeAccumulator
*accum)
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const override
;
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virtual
IMP::ModelObjectsTemp
do_get_inputs
()
const override
;
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IMP_OBJECT_METHODS
(
CADihedralRestraint
);
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private
:
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ParticleIndex
p_[5];
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Floats
phi0_;
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Floats
phi1_;
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Floats
score_;
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double
get_distance
(
double
v0,
double
v1)
const
;
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int
get_closest(std::vector<double>
const
& vec,
double
value)
const
;
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};
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IMPATOM_END_NAMESPACE
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#endif
/* IMPATOM_CA_DIHEDRAL_RESTRAINT_H */
IMP_OBJECT_METHODS
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition:
object_macros.h:25
IMP::ParticleIndexAdaptor
Take Decorator, Particle or ParticleIndex.
Definition:
particle_index.h:32
IMP::Index< ParticleIndexTag >
IMP::Restraint::unprotected_evaluate
virtual double unprotected_evaluate(DerivativeAccumulator *da) const
Return the unweighted score for the restraint.
IMP::atom::CADihedralRestraint
Dihedral restraint between five residues in CA-only representation.
Definition:
CADihedralRestraint.h:29
IMP::Vector< Float >
IMP::Model
Class for storing model, its restraints, constraints, and particles.
Definition:
Model.h:86
Particle.h
Classes to handle individual model particles. (Note that implementation of inline functions is in int...
Restraint.h
Abstract base class for all restraints.
IMP::algebra::get_distance
double get_distance(const Line3D &s, const Vector3D &p)
Get closest distance between a line and a point.
IMP::ModelObject::do_get_inputs
virtual ModelObjectsTemp do_get_inputs() const =0
IMP::DerivativeAccumulator
Class for adding derivatives from restraints to the model.
Definition:
DerivativeAccumulator.h:24
IMP::Restraint
A restraint is a term in an IMP ScoringFunction.
Definition:
Restraint.h:56
generic.h
Compile-time generic restraint and constraint support.