kernel/PairScore.h

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/**
 *  \file IMP/kernel/PairScore.h
 *  \brief Define PairScore.
 *
 *  WARNING This file was generated from PairScore.h
 *  in /tmp/nightly-build-90783/imp-2.1.0/tools/build/container_templates/kernel
 *  by tools/maintenance/setup_containers.py.
 *
 *  Copyright 2007-2013 IMP Inventors. All rights reserved.
 */

#ifndef IMPKERNEL_PAIR_SCORE_H
#define IMPKERNEL_PAIR_SCORE_H

#include <IMP/kernel/kernel_config.h>
#include "base_types.h"
#include "ParticleTuple.h"
#include "DerivativeAccumulator.h"
#include "internal/container_helpers.h"
#include <IMP/base/utility_macros.h>
#include "model_object_helpers.h"

IMPKERNEL_BEGIN_NAMESPACE

//! Abstract score function
/** PairScores will evaluate the score and derivatives
    for the passed particles. Use in conjunction with various
    restraints such as IMP::core::PairsRestraint or
    IMP::core::PairRestraint.

    Implementers should check out IMP_PAIR_SCORE().
*/
class IMPKERNELEXPORT PairScore : public ParticleInputs,
                                       public base::Object {
 public:
  typedef ParticlePair Argument;
  typedef ParticleIndexPair IndexArgument;
  typedef const ParticlePair& PassArgument;
  typedef const ParticleIndexPair& PassIndexArgument;
  typedef PairModifier Modifier;
  PairScore(std::string name = "PairScore %1%");
  //! Compute the score and the derivative if needed.
  /** \deprecated_at{2.1} Use the index-based evaluate instead. */
  IMPKERNEL_DEPRECATED_METHOD_DECL(2.1)
     virtual double evaluate(const ParticlePair& vt,
                             DerivativeAccumulator *da) const;

  //! Compute the score and the derivative if needed.
  virtual double evaluate_index(kernel::Model *m, const ParticleIndexPair& vt,
                                DerivativeAccumulator *da) const;

  /** Implementations
      for these are provided by the IMP_PAIR_SCORE()
      macro.
  */
  virtual double evaluate_indexes(kernel::Model *m, const ParticleIndexPairs &o,
                                  DerivativeAccumulator *da,
                                  unsigned int lower_bound,
                                  unsigned int upper_bound) const;

  //! Compute the score and the derivative if needed.
  virtual double evaluate_if_good_index(kernel::Model *m, const ParticleIndexPair& vt,
                                        DerivativeAccumulator *da,
                                        double max) const;

  /** Implementations
      for these are provided by the IMP_PAIR_SCORE()
      macro.
  */
  virtual double evaluate_if_good_indexes(kernel::Model *m, const ParticleIndexPairs &o,
                                          DerivativeAccumulator *da, double max,
                                          unsigned int lower_bound,
                                          unsigned int upper_bound) const;
  /** Decompose this pair score acting on the pair into a set of
      restraints. The scoring function and derivatives should
      be equal to the current score. The defualt implementation
      just returns this object bound to the pair.*/
  Restraints create_current_decomposition(kernel::Model *m, const ParticleIndexPair& vt) const;

 protected:
  /** Overide this to return your own decomposition.*/
  virtual Restraints do_create_current_decomposition(kernel::Model *m,
                                                     const ParticleIndexPair& vt) const;

  IMP_REF_COUNTED_DESTRUCTOR(PairScore);
};

IMPKERNEL_END_NAMESPACE

#endif /* IMPKERNEL_PAIR_SCORE_H */