HAWAIIHYBRID/trajectory_8h_source.html

#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_

array.h

hawaii.h

Array
Definition array.h:11

MoleculeSystem
Angular variables and conjugated momenta are stored within the MoleculeSystem struct in the same orde...
Definition hawaii.h:277

Trajectory
Definition trajectory.h:26

Trajectory::A
SUNMatrix A
Matrix structure for storing jacobian information.
Definition trajectory.h:32

Trajectory::E_last
double E_last
Energy value from the last computed step (for tracking changes in energy).
Definition trajectory.h:42

Trajectory::y
N_Vector y
Internal phase-space vector (current step of the system).
Definition trajectory.h:29

Trajectory::ms
MoleculeSystem * ms
Pointer to MoleculeSystem.
Definition trajectory.h:37

Trajectory::cvode_mem
void * cvode_mem
Pointer to the CVODE memory block (solver internal state).
Definition trajectory.h:34

Trajectory::mxsteps
size_t mxsteps
Maximum number of internal time steps for the solver.
Definition trajectory.h:28

Trajectory::abstol
N_Vector abstol
Absolute tolerance for each variable in the ODE system.
Definition trajectory.h:30

Trajectory::LS
SUNLinearSolver LS
Linear solver object for the ODE system.
Definition trajectory.h:33

Trajectory::E0
double E0
Initial total energy of the system (used for conservation checks).
Definition trajectory.h:41

Trajectory::reltol
realtype reltol
Relative tolerance for the ODE solver.
Definition trajectory.h:31

Trajectory::DIM
size_t DIM
Number of Hamilton's equations of motion (system dimension).
Definition trajectory.h:27

Trajectory::temp_qp
Array temp_qp
Temporary storage array for coordinates and momenta during trajectorypropagation.
Definition trajectory.h:36

Trajectory::check_energy_conservation
bool check_energy_conservation
Flag indicating whether to monitor energy conservation during trajectory propagation.
Definition trajectory.h:40

Trajectory::ic
N_Vector ic
Initial conditions for the trajectory.
Definition trajectory.h:38

free_trajectory
void free_trajectory(Trajectory *traj)
free_trajectory
Definition trajectory.c:77

init_trajectory
Trajectory init_trajectory(MoleculeSystem *ms, double reltol)
init_trajectory initializes a Trajectory structure for propagating Hamilton's equations of motion for...
Definition trajectory.c:5

trajectory_reinit
void trajectory_reinit(Trajectory *traj)
free_trajectory
Definition trajectory.c:138

reinit_trajectory
void reinit_trajectory(Trajectory *traj, double t)
Definition trajectory.c:232

set_tolerance
void set_tolerance(Trajectory *traj, double tolerance)
set_tolerance
Definition trajectory.c:214

trajectory_apply_requantization
bool trajectory_apply_requantization(Trajectory *traj)
Definition trajectory.c:93

make_vector
N_Vector make_vector(int size)
make_vector
Definition trajectory.c:202

set_initial_condition
void set_initial_condition(Trajectory *traj, Array qp)
set_initial_condition
Definition trajectory.c:185

rhs
int rhs(realtype t, N_Vector y, N_Vector ydot, void *user_data)
rhs function is passed to CVode library to propagate the trajectory. First, the phase-point coordinat...
Definition hawaii.c:594

make_step
int make_step(Trajectory *traj, double tout, double *t)
make_step Invokes the main function of CVode and, if enabled, applies requantization to the monomers'...
Definition trajectory.c:146