10#ifndef COLVARPROXY_LAMMPS_H
11#define COLVARPROXY_LAMMPS_H
13#include "colvarproxy_lammps_version.h"
17#include "colvartypes.h"
21#include "random_park.h"
36 LAMMPS_NS::LAMMPS *_lmp;
37 LAMMPS_NS::RanPark *_random;
46 std::vector<int> atoms_types;
71 bool want_exit()
const {
return do_exit; };
77 int set_unit_system(std::string
const &units_in,
bool check_only)
override;
88 void log(std::string
const &message)
override;
89 void error(std::string
const &message)
override;
99 inline std::vector<int> *modify_atom_types() {
return &atoms_types; }
Stores numeric id, mass and all mutable data for an atom, mostly used by a colvar::cvc.
Definition: colvaratoms.h:31
vector of real numbers with three components
Definition: colvartypes.h:723
double real
Defining an abstract real number allows to switch precision.
Definition: colvarmodule.h:100
long long step_number
Use a 64-bit integer to store the step number.
Definition: colvarmodule.h:97
Communication between colvars and LAMMPS (implementation of colvarproxy)
Definition: colvarproxy_lammps.h:31
void request_total_force(bool yesno) override
Tell the proxy whether total forces are needed (they may not always be available)
Definition: colvarproxy_lammps.h:86
cvm::real rand_gaussian(void) override
Pseudo-random number with Gaussian distribution.
Definition: colvarproxy_lammps.h:94
int init_atom(int atom_number) override
Definition: colvarproxy_lammps.cpp:263
int setup() override
(Re)initialize required member data (called after the module)
Definition: colvarproxy_lammps.cpp:87
cvm::rvector position_distance(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) const override
Get the PBC-aware distance vector between two positions.
Definition: colvarproxy_lammps.cpp:184
void set_random_seed(int seed)
Set the internal seed used by rand_gaussian().
Definition: colvarproxy_lammps.cpp:76
bool total_forces_enabled() const override
Are total forces being used?
Definition: colvarproxy_lammps.h:68
std::vector< std::string > script_obj_to_str_vector(unsigned char *obj)
Convert a command-line argument to a vector of strings.
Definition: colvarproxy_lammps.cpp:220
int set_unit_system(std::string const &units_in, bool check_only) override
Request to set the units used internally by Colvars.
Definition: colvarproxy_lammps.cpp:231
void add_energy(cvm::real energy) override
Pass restraint energy value for current timestep to MD engine.
Definition: colvarproxy_lammps.h:85
void error(std::string const &message) override
Print a message to the main log and/or let the host code know about it.
Definition: colvarproxy_lammps.cpp:204
int check_atom_id(int atom_number) override
Definition: colvarproxy_lammps.cpp:244
bool total_forces_same_step() const override
Definition: colvarproxy_lammps.h:70
char const * script_obj_to_str(unsigned char *obj)
Convert a command-line argument to string.
Definition: colvarproxy_lammps.cpp:212
void log(std::string const &message) override
Print a message to the main log.
Definition: colvarproxy_lammps.cpp:197
bool total_force_requested
Whether the total forces have been requested.
Definition: colvarproxy_system.h:168
Definition: colvarproxy.h:549
Collective variables main module.