ReplicaExchange.h

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/**
 *  \file IMP/mpi/ReplicaExchange.h
 *  \brief A class to do replica exchange in a generic Hamiltonian parameter
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 */

#ifndef IMPMPI_REPLICA_EXCHANGE_H
#define IMPMPI_REPLICA_EXCHANGE_H

#include <IMP/mpi/mpi_config.h>
#include <IMP/Object.h>
#include <IMP/types.h>
#include <string>

// We only want the C API, so try to suppress the C++ API
#ifndef MPICH_SKIP_MPICXX
#define MPICH_SKIP_MPICXX
#endif
#ifndef OMPI_SKIP_MPICXX
#define OMPI_SKIP_MPICXX
#endif
#ifndef _MPICC_H
#define _MPICC_H
#endif
#include <mpi.h>

IMPMPI_BEGIN_NAMESPACE

//! A class to implement Hamiltonian Replica Exchange
/** Any model parameter can be used as exchange parameter:
    temperature, restraint intensity, ...
*/
class IMPMPIEXPORT ReplicaExchange : public Object {
  //! MPI rank
  int myrank_;
  //! Number of replicas
  int nproc_;
  //! List of replica indexes
  Ints index_;
  //! List of number of exchanges accepted
  Ints exarray_;
  //! MPI status
  MPI_Status status_;
  //! Exchange parameters
  std::map<std::string, Floats> parameters_;

 private:
  //! Create list of replica indices
  Ints create_indexes();
  //! Create list of number of exchange accepted
  /** This is useful to track exchange acceptance across replicas */
  Ints create_exarray();
  //! Calculate acceptance probability
  bool get_acceptance(double myscore, double fscore);
  //! Get the rank for a given replica index
  int get_rank(int index);

 public:
  ReplicaExchange();
  //! Set exchange parameter
  void set_my_parameter(std::string key, Floats values);
  //! Get the value of my exchange parameter
  Floats get_my_parameter(std::string key);
  //! Get the index of friend with which trying an exchange
  int get_friend_index(int istep);
  //! Get the array with exchange acceptance
  Ints get_exchange_array();
  //! Get the value of my friend's parameter
  Floats get_friend_parameter(std::string key, int findex);
  //! Try an exchange
  bool do_exchange(double myscore0, double myscore1, int findex);
  //! Initialize array of temperatures
  /** Temperatures are distributed according to a geometric progression */
  Floats create_temperatures(double tmin, double tmax, int nrep);
  //! Get replica index
  int get_my_index() const { return index_[myrank_]; }
  //! Get number of replicas
  int get_number_of_replicas() const { return nproc_; }

  IMP_OBJECT_METHODS(ReplicaExchange);
};

IMPMPI_END_NAMESPACE

#endif /* IMPMPI_REPLICA_EXCHANGE_H */