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IMP Reference Guide
2.18.0
The Integrative Modeling Platform
IMP Manual
Reference Guide
Tutorial Index
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include
IMP
isd
version 2.18.0
AmbiguousNOERestraint.h
Go to the documentation of this file.
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/**
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* \file IMP/isd/AmbiguousNOERestraint.h
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* \brief A lognormal restraint that uses the ISPA model to model NOE-derived
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* distance fit.
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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 IMPISD_AMBIGUOUS_NOE_RESTRAINT_H
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#define IMPISD_AMBIGUOUS_NOE_RESTRAINT_H
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#include <IMP/isd/isd_config.h>
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#include <
IMP/SingletonScore.h
>
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#include <
IMP/core/XYZ.h
>
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#include <
IMP/Restraint.h
>
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#include <
IMP/PairContainer.h
>
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#include <
IMP/isd/Scale.h
>
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IMPISD_BEGIN_NAMESPACE
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//! Ambiguous NOE distance restraint between a number of pairs of particles.
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class
IMPISDEXPORT
AmbiguousNOERestraint
:
public
Restraint
{
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Pointer<PairContainer>
pc_;
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ParticleIndex
sigma_;
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ParticleIndex
gamma_;
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double
Vexp_;
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double
chi_;
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void
set_chi(
double
chi) { chi_ = chi; }
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public
:
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//! Create the restraint.
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AmbiguousNOERestraint
(
Model
*m,
PairContainer
*pc,
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ParticleIndexAdaptor
sigma,
ParticleIndexAdaptor
gamma,
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double
Iexp);
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/* call for probability */
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double
get_probability()
const
{
return
exp(-
unprotected_evaluate
(
nullptr
)); }
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double
get_chi()
const
{
return
chi_; }
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virtual
double
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
(
AmbiguousNOERestraint
);
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};
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IMPISD_END_NAMESPACE
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#endif
/* IMPISD_AMBIGUOUS_NOE_RESTRAINT_H */
IMP::PairContainer
A shared container for Pairs.
Definition:
PairContainer.h:37
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.
Scale.h
A decorator for scale parameters particles.
IMP::isd::AmbiguousNOERestraint
Ambiguous NOE distance restraint between a number of pairs of particles.
Definition:
AmbiguousNOERestraint.h:23
IMP::Vector
A more IMP-like version of the std::vector.
Definition:
Vector.h:42
XYZ.h
Simple XYZ decorator.
IMP::Pointer
A smart pointer to a reference counted object.
Definition:
Pointer.h:87
IMP::Model
Class for storing model, its restraints, constraints, and particles.
Definition:
Model.h:73
PairContainer.h
A container for Pairs.
SingletonScore.h
Define SingletonScore.
Restraint.h
Abstract base class for all restraints.
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:53