Restrain a particle to be in the x,y plane. More...

#include <IMP/example/ExampleRestraint.h>

Inheritance diagram for IMP::example::ExampleRestraint:

Public Member Functions
	ExampleRestraint (Particle *p, double k)
	Create the restraint. More...

void	do_add_score_and_derivatives (IMP::ScoreAccumulator sa) const

IMP::ModelObjectsTemp	do_get_inputs () const

Public Member Functions inherited from IMP::kernel::Restraint
	Restraint (Model *m, std::string name)

void	add_score_and_derivatives (ScoreAccumulator sa) const

Restraint *	create_current_decomposition () const
	Decompose this restraint into constituent terms for the current conf. More...

Restraint *	create_decomposition () const
	Decompose this restraint into constituent terms. More...

virtual ScoringFunction *	create_scoring_function (double weight=1.0, double max=NO_MAX) const

ContainersTemp	get_input_containers () const

ParticlesTemp	get_input_particles () const

virtual double	get_last_score () const

double	get_score () const

bool	get_was_good () const

void	set_weight (Float weight)

Float	get_weight () const

double	get_maximum_score () const

void	set_maximum_score (double s)

Public Member Functions inherited from IMP::kernel::ModelObject
	ModelObject (Model *m, std::string name)

ModelObjectsTemp	get_inputs () const

ModelObjectsTemps	get_interactions () const

Model *	get_model () const

ModelObjectsTemp	get_outputs () const

Public Member Functions inherited from IMP::base::Object
virtual void	clear_caches ()

virtual IMP::base::VersionInfo	get_version_info () const =0
	Get information about the module and version of the object.

void	set_check_level (CheckLevel l)

void	set_log_level (LogLevel l)
	Set the logging level used in this object. More...

void	set_was_used (bool tf) const

void	show (std::ostream &out=std::cout) const

const std::string &	get_name () const

void	set_name (std::string name)

Additional Inherited Members
Protected Member Functions inherited from IMP::kernel::Restraint
virtual Restraints	do_create_current_decomposition () const

virtual Restraints	do_create_decomposition () const

ModelObjectsTemp	do_get_outputs () const

virtual void	do_update_dependencies ()

Related Functions inherited from IMP::kernel::Restraint
typedef IMP::base::Vector < IMP::base::WeakPointer < Restraint > >	RestraintsTemp

Detailed Description

Note: Be sure to check out the swig wrapper file and how it wraps this class.

The source code is as follows:

/**
 *  \file IMP/example/ExampleRestraint.h
 *  \brief A restraint on a list of particle pairs.
 *
 *  Copyright 2007-2013 IMP Inventors. All rights reserved.
 *
 */
#ifndef IMPEXAMPLE_EXAMPLE_RESTRAINT_H
#define IMPEXAMPLE_EXAMPLE_RESTRAINT_H
#include <IMP/example/example_config.h>
#include <IMP/SingletonScore.h>
#include <IMP/Restraint.h>
#include <IMP/PairContainer.h>
#include <IMP/PairScore.h>
#include <IMP/restraint_macros.h>
IMPEXAMPLE_BEGIN_NAMESPACE
//! Restrain a particle to be in the x,y plane
/** \note Be sure to check out the swig wrapper file and how it
    wraps this class.
    The source code is as follows:
    \include ExampleRestraint.h
    \include ExampleRestraint.cpp
*/
class IMPEXAMPLEEXPORT ExampleRestraint : public Restraint
{
  base::Pointer<Particle> p_;
  double k_;
public:
  //! Create the restraint.
  /** Restraints should store the particles they are to act on,
      preferably in a Singleton or PairContainer as appropriate.
   */
  ExampleRestraint(Particle *p, double k);
  void do_add_score_and_derivatives(IMP::ScoreAccumulator sa)
    const IMP_OVERRIDE;
  IMP::ModelObjectsTemp do_get_inputs() const;
  IMP_OBJECT_METHODS(ExampleRestraint);
};
IMPEXAMPLE_END_NAMESPACE
#endif  /* IMPEXAMPLE_EXAMPLE_RESTRAINT_H */

/**
 *  \file example/ExampleRestraint.cpp
 *  \brief Restrain a list of particle pairs.
 *
 *  Copyright 2007-2013 IMP Inventors. All rights reserved.
 *
 */
#include <IMP/example/ExampleRestraint.h>
#include <IMP/core/XYZ.h>
IMPEXAMPLE_BEGIN_NAMESPACE
ExampleRestraint::ExampleRestraint(Particle *p,
                                   double k) :
  Restraint(p->get_model(), "ExampleRestraint%1%"), p_(p),
  k_(k) {
}
/* Apply the pair score to each particle pair listed in the container.
 */
void
ExampleRestraint::do_add_score_and_derivatives(ScoreAccumulator sa)
  const
{
  IMP_OBJECT_LOG;
  core::XYZ d(p_);
  IMP_LOG_VERBOSE( "The z coordinate of " << d->get_name()
          << " is " << d.get_z() << std::endl);
  double score= .5*k_*square(d.get_z());
  if (sa.get_derivative_accumulator()) {
    double deriv= k_*d.get_z();
    d.add_to_derivative(2, deriv, *sa.get_derivative_accumulator());
  }
  sa.add_score(score);
}
/* Return all particles whose attributes are read by the restraints. To
   do this, ask the pair score what particles it uses.*/
ModelObjectsTemp ExampleRestraint::do_get_inputs() const
{
  return ModelObjectsTemp(1,p_);
}
IMPEXAMPLE_END_NAMESPACE