#include "trajectory.h"

Include dependency graph for trajectory.c:

Macros
#define	TOLERANCE_FACTOR 1000

Functions
Trajectory	init_trajectory (MoleculeSystem *ms, double reltol)
	init_trajectory initializes a Trajectory structure for propagating Hamilton's equations of motion for the provided molecule system. The trajectory will be configured with the specified with the specified relative tolerance for numerical integration. The returned Trajectory should be properly freed using free_trajectory after use to avoid memory leaks.
void	free_trajectory (Trajectory *traj)
	free_trajectory
bool	trajectory_apply_requantization (Trajectory *traj)
void	trajectory_reinit (Trajectory *traj)
	free_trajectory
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' angular momenta. When the apply_requantization flag within the MoleculeSystem is set, * the momenta in qp are rescaled to adjust the angular momentum to the nearest half-integer or integer, according to the requantization rule which is represented within the Monomer type. Subsequently, the function synchronizes the internal trajectory phase-space vector with the MoleculeSystem's phase-space vector, and reinitializes the state of CVode to reset its state since a sudden change of phase-point has occured.
void	set_initial_condition (Trajectory *traj, Array qp)
	set_initial_condition
N_Vector	make_vector (int size)
	make_vector
void	set_tolerance (Trajectory *traj, double tolerance)
	set_tolerance
void	reinit_trajectory (Trajectory *traj, double t)

Macro Definition Documentation

◆ TOLERANCE_FACTOR

#define TOLERANCE_FACTOR 1000

Function Documentation

◆ free_trajectory()

void free_trajectory ( Trajectory * traj )

free_trajectory

◆ init_trajectory()

Trajectory init_trajectory	(	MoleculeSystem *	ms,
		double	reltol )

init_trajectory initializes a Trajectory structure for propagating Hamilton's equations of motion for the provided molecule system. The trajectory will be configured with the specified with the specified relative tolerance for numerical integration. The returned Trajectory should be properly freed using free_trajectory after use to avoid memory leaks.

◆ 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' angular momenta. When the apply_requantization flag within the MoleculeSystem is set, * the momenta in qp are rescaled to adjust the angular momentum to the nearest half-integer or integer, according to the requantization rule which is represented within the Monomer type. Subsequently, the function synchronizes the internal trajectory phase-space vector with the MoleculeSystem's phase-space vector, and reinitializes the state of CVode to reset its state since a sudden change of phase-point has occured.

◆ make_vector()

N_Vector make_vector ( int size )

make_vector

◆ reinit_trajectory()

void reinit_trajectory	(	Trajectory *	traj,
		double	t )

◆ set_initial_condition()

void set_initial_condition	(	Trajectory *	traj,
		Array	qp )

set_initial_condition

◆ set_tolerance()

void set_tolerance	(	Trajectory *	traj,
		double	tolerance )

set_tolerance

◆ trajectory_apply_requantization()

bool trajectory_apply_requantization ( Trajectory * traj )

◆ trajectory_reinit()

void trajectory_reinit ( Trajectory * traj )