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NOERestraint.h
Go to the documentation of this file.
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/**
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* \file IMP/isd/NOERestraint.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 2007-2014 IMP Inventors. All rights reserved.
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*
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*/
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#ifndef IMPISD_NOE_RESTRAINT_H
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#define IMPISD_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/kernel/Restraint.h
>
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#include <
IMP/PairContainer.h
>
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#include <
IMP/PairScore.h
>
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IMPISD_BEGIN_NAMESPACE
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//! Apply an NOE distance restraint between two particles.
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class
IMPISDEXPORT
NOERestraint
:
public
kernel::Restraint
{
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base::Pointer<kernel::Particle>
p0_;
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base::Pointer<kernel::Particle>
p1_;
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base::Pointer<kernel::Particle>
sigma_;
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base::Pointer<kernel::Particle>
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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/** kernel::Restraints should store the particles they are to act on,
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preferably in a Singleton or PairContainer as appropriate.
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*/
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NOERestraint
(
kernel::Model
*m,
Particle
*p0,
Particle
*p1,
Particle
*sigma,
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Particle
*gamma,
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::kernel::DerivativeAccumulator
*accum)
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const
IMP_OVERRIDE
;
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virtual
IMP::kernel::ModelObjectsTemp
do_get_inputs
()
const
IMP_OVERRIDE
;
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IMP_OBJECT_METHODS
(
NOERestraint
);
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};
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IMPISD_END_NAMESPACE
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#endif
/* IMPISD_NOE_RESTRAINT_H */
IMP::kernel::DerivativeAccumulator
Class for adding derivatives from restraints to the model.
Definition:
kernel/DerivativeAccumulator.h:25
IMP_OBJECT_METHODS
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition:
object_macros.h:25
IMP::base::Pointer
A smart pointer to a reference counted object.
Definition:
Pointer.h:87
IMP::base::Vector
Definition:
Vector.h:37
XYZ.h
Simple XYZ decorator.
PairContainer.h
Import IMP/kernel/PairContainer.h in the namespace.
Restraint.h
Abstract base class for all restraints.
IMP::isd::NOERestraint
Apply an NOE distance restraint between two particles.
Definition:
NOERestraint.h:23
PairScore.h
Import IMP/kernel/PairScore.h in the namespace.
IMP::kernel::Restraint
A restraint is a term in an IMP ScoringFunction.
Definition:
kernel/Restraint.h:52
IMP::kernel::Particle
Class to handle individual model particles.
Definition:
kernel/Particle.h:37
SingletonScore.h
Import IMP/kernel/SingletonScore.h in the namespace.
IMP::kernel::ModelObject::do_get_inputs
virtual ModelObjectsTemp do_get_inputs() const =0
IMP_OVERRIDE
#define IMP_OVERRIDE
Cause a compile error if this method does not override a parent method.
Definition:
compiler_macros.h:75
IMP::kernel::Model
Class for storing model, its restraints, constraints, and particles.
Definition:
kernel/Model.h:73