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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 2007-2013 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_macros.h
>
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#include <
IMP/isd/ISDRestraint.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
ISDRestraint
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{
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Pointer<PairContainer> pc_;
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Pointer<Particle> sigma_;
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Pointer<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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/** 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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AmbiguousNOERestraint
(
PairContainer
*pc,
Particle
*sigma,
Particle
*gamma,
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double
Iexp);
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/* call for probability */
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double
get_probability()
const
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{
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return
exp(-unprotected_evaluate(
nullptr
));
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}
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double
get_chi()
const
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{
return
chi_; }
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/** This macro declares the basic needed methods: evaluate and show
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*/
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IMP_RESTRAINT_2
(
AmbiguousNOERestraint
);
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};
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IMPISD_END_NAMESPACE
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#endif
/* IMPISD_AMBIGUOUS_NOE_RESTRAINT_H */