KinematicForestScoreState.h

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/**
 \file IMP/kinematics/KinematicForestScoreState.h
 \brief

 \authors Dina Schneidman, Barak Raveh
 Copyright 2007-2021 IMP Inventors. All rights reserved.
 */

#ifndef IMPKINEMATICS_KINEMATIC_FOREST_SCORE_STATE_H
#define IMPKINEMATICS_KINEMATIC_FOREST_SCORE_STATE_H

#include <IMP/kinematics/kinematics_config.h>
#include <IMP/ScoreState.h>
#include <IMP/warning_macros.h>
#include <IMP/core/rigid_bodies.h>
#include <IMP/kinematics/KinematicForest.h>

IMPKINEMATICS_BEGIN_NAMESPACE

namespace {
Model *extract_model(const IMP::core::RigidBodies &rbs,
                     const IMP::ParticlesTemp &atoms) {
  if (!rbs.empty())
    return rbs[0].get_model();
  else if (!atoms.empty())
    return atoms[0]->get_model();
  else {
    IMP_FAILURE("No particles passed to KinematicForestScoreState");
  }
}
}

/**
   A score state that uses a KinematicForest of the model to update
   external coordinates before energy evaluation, if internal coordinates
   in the forest were altered previously.

   \see KinematicForest
   \see Joint
 */
class IMPKINEMATICSEXPORT KinematicForestScoreState : public IMP::ScoreState {
 public:
  IMP_OBJECT_METHODS(KinematicForestScoreState);

  KinematicForestScoreState(KinematicForest *kf, IMP::core::RigidBodies rbs,
                            IMP::ParticlesTemp atoms)
      : ScoreState(extract_model(rbs, atoms), "KinematicForestScoreState%1%"),
        kf_(kf),
        rbs_(rbs),
        atoms_(atoms) {}

  // functions that ScoreState requires
  void do_before_evaluate() IMP_OVERRIDE {
    kf_->update_all_external_coordinates();
  }

  void do_after_evaluate(DerivativeAccumulator *da) IMP_OVERRIDE {
    IMP_UNUSED(da);
  }

  ModelObjectsTemp do_get_inputs() const IMP_OVERRIDE;

  ModelObjectsTemp do_get_outputs() const IMP_OVERRIDE;

 private:
  KinematicForest *kf_;
  IMP::core::RigidBodies rbs_;
  IMP::ParticlesTemp atoms_;
};

IMPKINEMATICS_END_NAMESPACE

#endif /* IMPKINEMATICS_KINEMATIC_FOREST_SCORE_STATE_H */