ScoreState.h

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/**
 *  \file IMP/ScoreState.h   \brief Shared score state.
 *
 *  Copyright 2007-2021 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPKERNEL_SCORE_STATE_H
#define IMPKERNEL_SCORE_STATE_H

#include <IMP/kernel_config.h>
#include <IMP/WeakPointer.h>
#include "DerivativeAccumulator.h"
#include "utility.h"
#include "ModelObject.h"
#include "base_types.h"
#include <IMP/check_macros.h>
#include <IMP/deprecation_macros.h>
#include <IMP/ref_counted_macros.h>
#include <iostream>

IMPKERNEL_BEGIN_NAMESPACE

//! ScoreStates maintain invariants in the Model.
/** ScoreStates allow actions to be taken before and after the restraint
    evaluation process. Such code can be used to, for example:
    - log the optimization process
    - maintain constraints (see Constraint)

    ScoreStates have two methods which are called during
    the Model::evaluate() function
    - before_evaluate() which is allowed to change the contents of
    containers and the value of attributes of particles and
    - after_evaluate() which can change particle derivatives

    The Model uses information that the ScoreState reports about
    its input and output containers and particles to determine a safe
    order in which all the ScoreState objects registered in the model
    can be applied. That is, the Model will ensure that a ScoreState
    that has Particle \c A in its output list is applied before a
    ScoreState that has \c A in its input list.
    For ScoreState::before_evaluate(), Input and output lists are
    returned by the respective get_input_* and get_output_* calls.
    For ScoreState::after_evaluate() they are reversed (see note below).

    \note The input and output sets for the ScoreState::after_evaluate()
    functions are assumed to be the reverse of the ScoreState::before_evaluate()
    functions. As a result, the ScoreStates are applied in opposite order
    after evaluate. If you have a ScoreState for which this is not true,
    consider splitting it into two parts.

    \see Model::add_score_state().
 */
class IMPKERNELEXPORT ScoreState : public ModelObject {
  int update_order_;

 public:
  ScoreState(Model *m, std::string name);
  //! Force update of the structure.
  void before_evaluate();

  //! Do post evaluation work if needed
  void after_evaluate(DerivativeAccumulator *accpt);

#ifndef IMP_DOXYGEN
  bool get_has_update_order() const { return update_order_ != -1; }
  unsigned int get_update_order() const { return update_order_; }
  virtual void handle_set_has_required_score_states(bool tf) IMP_OVERRIDE;

#endif

 protected:
  //! Update the state given the current state of the model.
  /** This is also called prior to every calculation of the model score.
      It should be implemented by ScoreStates in order to provide functionality.
   */
  virtual void do_before_evaluate() = 0;

  //! Do any necessary updates after the model score is calculated.
  /** \param[in] accpt The object used to scale derivatives in the score
                       calculation, or nullptr if derivatives were not
                       requested.
   */
  virtual void do_after_evaluate(DerivativeAccumulator *accpt) = 0;

  IMP_REF_COUNTED_DESTRUCTOR(ScoreState);
};

/** Return an appropriate (topologically sorted) order to update
    the score states in. */
IMPKERNELEXPORT ScoreStatesTemp get_update_order(ScoreStatesTemp input);

IMPKERNEL_END_NAMESPACE

#endif /* IMPKERNEL_SCORE_STATE_H */