BodyStatisticsOptimizerState.h

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/**
 *  \file npctransport/BodyStatisticsOptimizerState.h
 *  \brief Track the rotational correlation time of a rigid body particle
 *
 *  Copyright 2007-2026 IMP Inventors. All rights reserved.
 */

#ifndef IMPNPCTRANSPORT_BODY_STATISTICS_OPTIMIZER_STATE_H
#define IMPNPCTRANSPORT_BODY_STATISTICS_OPTIMIZER_STATE_H

#include "npctransport_config.h"
#include <IMP/Particle.h>
#include <IMP/algebra/Transformation3D.h>
#include <IMP/OptimizerState.h>
#include <IMP/npctransport/typedefs.h>
#include <deque>

IMPNPCTRANSPORT_BEGIN_NAMESPACE

class Statistics;

/** Track the rotational correlation time of a rigid body particle*/
/** The correlation with at most the last 100 updates is tracked*/
class IMPNPCTRANSPORTEXPORT BodyStatisticsOptimizerState
    : public OptimizerState {
 private:
  typedef OptimizerState P;
  Particle *p_;
  WeakPointer<IMP::npctransport::Statistics> statistics_manager_;

  // time series of the positions of particles in the chain:
  std::deque<algebra::Transformation3D> positions_;
  std::deque<double> times_fs_;

  Particle *get_particle() const { return p_; }

  void add_orientation(algebra::Rotation3D rot) { positions_.push_back(rot); }

  double get_dt() const;

 public:
  /**
     @param p the particle being wrapped
     @param statistics_manager an optional statistical manager to which statistical updates are sent
                               (of e.g. zr-distribution that are collectively gathered)
     @param periodicity frame interval for statistics, equiv. to set_period(1)
   */
  BodyStatisticsOptimizerState
    (Particle *p,
     IMP::npctransport::Statistics* statistics_manager = nullptr,
     unsigned int periodicity=1);

  double get_correlation_time() const;

  double get_diffusion_coefficient() const;

  void reset() override;

  /** updates the z-r distriubution table in owner's statistics
      for this particle type (distribution of z coordinates and r coordinates)
  */
  void update_particle_type_zr_distribution_map();

  virtual void do_update(unsigned int call_num) override;

  IMP_OBJECT_METHODS(BodyStatisticsOptimizerState);
};
IMP_OBJECTS(BodyStatisticsOptimizerState, BodyStatisticsOptimizerStates);

IMPNPCTRANSPORT_END_NAMESPACE

#endif /* IMPNPCTRANSPORT_BODY_STATISTICS_OPTIMIZER_STATE_H */