IMP::example::ExampleComplexRestraint Class Reference

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Detailed Description

Restrain the diameter of a set of points.

This restraint shows how to write a restraint that includes a ScoreState which is needed to compute some invariant.

Note:

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

The source code is as follows:

/**
 *  \file example/ExampleComplexRestraint.h
 *  \brief A restraint to maintain the diameter of a set of points
 *
 *  Copyright 2007-2010 IMP Inventors. All rights reserved.
 */

#ifndef IMPEXAMPLE_EXAMPLE_COMPLEX_RESTRAINT_H
#define IMPEXAMPLE_EXAMPLE_COMPLEX_RESTRAINT_H

#include "example_config.h"

#include <IMP/PairContainer.h>
#include <IMP/SingletonContainer.h>
#include <IMP/Restraint.h>
#include <IMP/ScoreState.h>
#include <IMP/UnaryFunction.h>

IMPEXAMPLE_BEGIN_NAMESPACE

//! Restrain the diameter of a set of points
/** This restraint shows how to write a restraint that includes
    a ScoreState which is needed to compute some invariant.

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

    The source code is as follows:
    \include ExampleComplexRestraint.h
    \include ExampleComplexRestraint.cpp

*/
class IMPEXAMPLEEXPORT ExampleComplexRestraint: public Restraint
{
  Pointer<ScoreState> ss_;
  Pointer<Particle> p_;
  Float diameter_;
  Pointer<SingletonContainer> sc_;
  Pointer<UnaryFunction> f_;
  FloatKey dr_;
public:
  //! Use f to restraint sc to be withing diameter of one another
  /** f should have a minimum at 0 and be an upper bound-style function.
   */
  ExampleComplexRestraint(UnaryFunction *f,
                    SingletonContainer *sc, Float diameter);

  IMP_RESTRAINT(ExampleComplexRestraint);

  void set_model(Model *m);
};


IMPEXAMPLE_END_NAMESPACE

#endif  /* IMPEXAMPLE_EXAMPLE_COMPLEX_RESTRAINT_H */

/**
 *  \file example/ExampleComplexRestraint.cpp
 *  \brief Restrain the diameter of a set of points.
 *
 *  Copyright 2007-2010 IMP Inventors. All rights reserved.
 *
 */

#include "IMP/example/ExampleComplexRestraint.h"
#include <IMP/PairContainer.h>
#include <IMP/core/XYZR.h>
#include <IMP/core/FixedRefiner.h>
#include <IMP/core/CoverRefined.h>
#include <IMP/core/SingletonConstraint.h>
#include <IMP/core/DistancePairScore.h>
#include <IMP/core/internal/evaluate_distance_pair_score.h>
#include <boost/lambda/lambda.hpp>

IMPEXAMPLE_BEGIN_NAMESPACE

ExampleComplexRestraint::ExampleComplexRestraint(UnaryFunction *f,
                                     SingletonContainer *sc,
                                     Float diameter):diameter_(diameter),
                                                     sc_(sc), f_(f),
                                                     dr_("diameter_radius"){
  IMP_USAGE_CHECK(sc->get_number_of_particles()>2,
            "Need at least two particles to restrain diameter");
  IMP_USAGE_CHECK(diameter>0, "The diameter must be positive");
  f_->set_was_used(true);
  sc_->set_was_used(true);
}

void ExampleComplexRestraint::set_model(Model *m) {
  if (m) {
    IMP_LOG(TERSE, "Creating components of ExampleComplexRestraint"
            << std::endl);
    Model *m= sc_->get_particle(0)->get_model();

    p_= new Particle(m);
    core::XYZR d= core::XYZR::setup_particle(p_, dr_);
    d.set_coordinates_are_optimized(false);
    Pointer<core::CoverRefined> cr
      = new core::CoverRefined(
             new core::FixedRefiner(Particles(sc_->particles_begin(),
                                              sc_->particles_end())),
                               dr_, 0);
    ss_= new core::SingletonConstraint(cr, NULL, p_);
    m->add_score_state(ss_);
  } else {
    IMP_LOG(TERSE, "Removing components of ExampleComplexRestraint"
            << std::endl);
    IMP_CHECK_OBJECT(ss_.get());
    IMP_CHECK_OBJECT(p_.get());
    m->remove_score_state(ss_);
    m->remove_particle(p_);
    ss_=NULL;
    p_=NULL;
  }
  Restraint::set_model(m);
}

double
ExampleComplexRestraint::unprotected_evaluate(DerivativeAccumulator *da) const {
  IMP_CHECK_OBJECT(sc_.get());
  double v=0;
  core::XYZ dp(p_);
  double radius= diameter_/2.0;
  for (SingletonContainer::ParticleIterator pit= sc_->particles_begin();
       pit != sc_->particles_end(); ++pit) {
    v+= core::internal::evaluate_distance_pair_score(dp,
                                               core::XYZ(*pit),
                                               da, f_.get(),
                                               boost::lambda::_1-radius);
  }
  return v;
}

void ExampleComplexRestraint::do_show(std::ostream &out) const {
  out << "diameter " << diameter_ << std::endl;
}

ParticlesList ExampleComplexRestraint::get_interacting_particles() const {
  return ParticlesList(1, get_input_particles());
}


ParticlesTemp ExampleComplexRestraint::get_input_particles() const {
  ParticlesTemp ret(sc_->particles_begin(),
                    sc_->particles_end());
  ret.push_back(p_);
  return ret;
}

ContainersTemp ExampleComplexRestraint::get_input_containers() const {
  return ContainersTemp(1, sc_);
}

IMPEXAMPLE_END_NAMESPACE

Inheritance diagram for IMP::example::ExampleComplexRestraint:

[legend]

Public Member Functions
	ExampleComplexRestraint (UnaryFunction *f, SingletonContainer *sc, Float diameter)
	Use f to restraint sc to be withing diameter of one another.
ContainersTemp	get_input_containers () const
ParticlesTemp	get_input_particles () const
ParticlesList	get_interacting_particles () const
virtual std::string	get_type_name () const
virtual ::IMP::VersionInfo	get_version_info () const
void	set_model (Model *m)
virtual double	unprotected_evaluate (DerivativeAccumulator *accum) const
Friends
template<class T >
void	IMP::internal::unref (T *)

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Constructor & Destructor Documentation

IMP::example::ExampleComplexRestraint::ExampleComplexRestraint	(	UnaryFunction *	f,
		SingletonContainer *	sc,
		Float	diameter
	)

Use f to restraint sc to be withing diameter of one another.

f should have a minimum at 0 and be an upper bound-style function.

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The documentation for this class was generated from the following file:

• ExampleComplexRestraint.h