trajectory.h

Go to the documentation of this file.

#ifndef TRAJECTORY_H_
#define TRAJECTORY_H_
 
#include <stdlib.h>
#include <assert.h>
#include <string.h>
 
#include "array.h"
#include "hawaii.h"
 
#include <cvode/cvode.h>
#include <nvector/nvector_serial.h>
#include <sunmatrix/sunmatrix_dense.h>
#include <sunlinsol/sunlinsol_dense.h>
#include <cvode/cvode_direct.h>
#include <sundials/sundials_types.h>
 
 
#ifdef __cplusplus
extern "C" {
#endif
 
extern int rhs(realtype t, N_Vector y, N_Vector ydot, void * user_data);
 
typedef struct
{
    size_t DIM; 
    size_t mxsteps; 
    N_Vector y; 
    N_Vector abstol; 
    realtype reltol; 
    SUNMatrix A; 
    SUNLinearSolver LS; 
    void *cvode_mem; 
    // 
    Array temp_qp;  
    MoleculeSystem* ms; 
    N_Vector ic; 
    // -- energy conservation 
    bool check_energy_conservation; 
    double E0; 
    double E_last; 
} Trajectory;
 
Trajectory init_trajectory(MoleculeSystem *ms, double reltol); 
void free_trajectory(Trajectory *traj);
 
bool trajectory_apply_requantization(Trajectory *traj);
void trajectory_reinit(Trajectory *traj);
int make_step(Trajectory *traj, double tout, double *t);
 
void set_initial_condition(Trajectory *traj, Array qp);
N_Vector make_vector(int size);
void set_tolerance(Trajectory *traj, double tolerance);
 
void reinit_trajectory(Trajectory *traj, double t);
 
#ifdef __cplusplus
}
#endif
 
#endif // TRAJECTORY_H_
 
/*
 *  Copyright (C) 2026 A.Finenko & D.Chistikov 
 *  Distributed under the GNU General Public License, version 3
 *
 * This program is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program. If not, see <http://www.gnu.org/licenses/>.
 */