colvarproxy_lammps.h

// -*- c++ -*-
 
// This file is part of the Collective Variables module (Colvars).
// The original version of Colvars and its updates are located at:
// https://github.com/Colvars/colvars
// Please update all Colvars source files before making any changes.
// If you wish to distribute your changes, please submit them to the
// Colvars repository at GitHub.
 
#ifndef COLVARPROXY_LAMMPS_H
#define COLVARPROXY_LAMMPS_H
 
#include "colvarproxy_lammps_version.h"    // IWYU pragma: export
 
#include "colvarmodule.h"
#include "colvarproxy.h"
#include "colvartypes.h"
 
#include "domain.h"    // IWYU pragma: keep
#include "force.h"     // IWYU pragma: keep
#include "lammps.h"    // IWYU pragma: keep
#include "random_park.h"
#include "update.h"    // IWYU pragma: keep
 
class colvarproxy_lammps : public colvarproxy {
 
  // LAMMPS specific data objects and flags
 protected:
  // pointers to LAMMPS class instances
  LAMMPS_NS::LAMMPS *_lmp;
  LAMMPS_NS::RanPark *_random;
 
  // state of LAMMPS properties
  double bias_energy;
  cvm::step_number previous_step;
 
  bool first_timestep;
  bool do_exit;
 
  std::vector<int> atoms_types;
 
  MPI_Comm inter_comm;        // MPI comm with 1 root proc from each world
  int inter_me, inter_num;    // rank for the inter replica comm
 
 public:
  friend class cvm::atom;
 
  colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp);
 
  ~colvarproxy_lammps() override;
 
  void init();
 
  void set_random_seed(int seed);
 
  void set_replicas_communicator(MPI_Comm root2root);
 
  int setup() override;
 
  // disable default and copy constructor
 private:
  colvarproxy_lammps(){};
  colvarproxy_lammps(const colvarproxy_lammps &){};
 
  // methods for lammps to move data or trigger actions in the proxy
 public:
 
  bool total_forces_enabled() const override { return total_force_requested; };
  bool total_forces_same_step() const override { return true; };
  bool want_exit() const { return do_exit; };
 
  // perform colvars computation. returns biasing energy
  double compute();
 
  // Request to set the units used internally by Colvars
  int set_unit_system(std::string const &units_in, bool check_only) override;
 
  char const *script_obj_to_str(unsigned char *obj);
 
  std::vector<std::string> script_obj_to_str_vector(unsigned char *obj);
 
  void add_energy(cvm::real energy) override { bias_energy += energy; };
  void request_total_force(bool yesno) override { total_force_requested = yesno; };
 
  void log(std::string const &message) override;
  void error(std::string const &message) override;
 
  cvm::rvector position_distance(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) const override;
 
  cvm::real rand_gaussian(void) override { return _random->gaussian(); };
 
  int init_atom(int atom_number) override;
  int check_atom_id(int atom_number) override;
 
  inline std::vector<int> *modify_atom_types() { return &atoms_types; }
 
  int replica_enabled() override;
  int replica_index() override;
  int num_replicas() override;
 
  void replica_comm_barrier() override;
  int replica_comm_recv(char *msg_data, int buf_len, int src_rep) override;
  int replica_comm_send(char *msg_data, int msg_len, int dest_rep) override;
};
 
#endif