Optimizer.h

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/**
 *  \file IMP/Optimizer.h     \brief Base class for all optimizers.
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPKERNEL_OPTIMIZER_H
#define IMPKERNEL_OPTIMIZER_H

#include <IMP/kernel_config.h>
#include "base_types.h"
#include <IMP/Object.h>
#include "utility.h"
#include "Model.h"
#include "Particle.h"
#include "ModelObject.h"
#include <IMP/Pointer.h>
#include "OptimizerState.h"
#include <IMP/Vector.h>
#include <limits>
#include <cmath>

IMPKERNEL_BEGIN_NAMESPACE

//! Base class for all optimizers.
/** An optimizer attempts to improve the current configuration of the
    Model by moving particles around so as to lower the score.

    The Optimizer maintains a list of OptimizerStates which are
    updated each time the conformation is changed.

    The optimizers have one key method Optimizer::optimize() which takes
    the number of steps to perform. The optimizers can have other
    stopping conditions as appropriate.

    A typical optimization loop proceeds by:
    - the optimizer calls Model::evaluate() to compute the score
    (and possibly the derivatives) of the
    current conformation of the Model.
    - the optimizer uses this information to update the optimizable
    parameters of the Particles contained in the Model.

    \see Sampler
*/
class IMPKERNELEXPORT Optimizer : public ModelObject {
  mutable Floats widths_;
  Pointer<Model> my_model_;
  bool stop_on_good_score_;
  Pointer<ScoringFunction> scoring_function_;

  static void set_optimizer_state_optimizer(OptimizerState *os, Optimizer *o);

 protected:
#ifndef IMP_DOXYGEN
  void set_is_optimizing_states(bool tf) const;
#endif
  ModelObjectsTemp get_optimizer_state_inputs() const;
  virtual ModelObjectsTemp do_get_inputs() const override {
    return get_optimizer_state_inputs();
  }

  //! don't return anything here to avoid pointless dependencies
  virtual ModelObjectsTemp do_get_outputs() const override {
    return ModelObjectsTemp();
  }

 public:
  Optimizer(Model *m, std::string name = "Optimizer %1%");

  //! Optimize the model for up to max_steps iterations
  /** Optimize the model

      @param[in] max_steps The maximum number of iterations of the
      optimizer to perform. Increasing this number will generally make
      the optimizer spend more time searching for a solution, but
      beyond that, the details of what changes will vary.

      @return The final score.
  */
  double optimize(unsigned int max_steps);

  /** Optimization can be stopped if all the thresholds in the Model are
      satisfied. */
  void set_stop_on_good_score(bool tf) { stop_on_good_score_ = tf; }
  bool get_stop_on_good_score() const { return stop_on_good_score_; }
  //! Return the score found in the last evaluate
  double get_last_score() const { return scoring_function_->get_last_score(); }

  //! Return the scoring function that is being used
  /** \throws ValueException if no scoring function was set
   */
  ScoringFunction *get_scoring_function() const {
    if (scoring_function_) {
      return scoring_function_;
    } else {
      IMP_THROW("No scoring function was set. "
                "Use Optimizer::set_scoring_function() to set one.",
                ValueException);
    }
  }

  /** @name States

      The stored OptimizerState objects are updated each time the
      Optimizer decides to accept a new configuration of the Model.
      To manipulate the list of optimizer states use the methods below.
  */
  /**@{*/
  IMP_LIST_ACTION(public, OptimizerState, OptimizerStates, optimizer_state,
                  optimizer_states, OptimizerState *, OptimizerStates,
                  set_optimizer_state_optimizer(obj, this);
                  , {},
  { Optimizer::set_optimizer_state_optimizer(obj, nullptr); });
  /**@}*/

  //! Set the scoring function to use.
  virtual void set_scoring_function(ScoringFunctionAdaptor sf);

  IMP_REF_COUNTED_NONTRIVIAL_DESTRUCTOR(Optimizer);

  // swig needs this at the end for some reason I don't understand
 protected:
  //! override this function to do actual optimization
  virtual double do_optimize(unsigned int ns) = 0;
  //! Update optimizer states, should be called at each successful step
  /** Make sure the scoring function restraints are up to date before this is
      called (eg by calling evaluate).*/
  void update_states() const;
};

IMP_OBJECTS(Optimizer, Optimizers);

IMPKERNEL_END_NAMESPACE

#endif /* IMPKERNEL_OPTIMIZER_H */