Trajectory Struct Reference

#include <trajectory.h>

Collaboration diagram for Trajectory:

Public Attributes
size_t	DIM
	Number of Hamilton's equations of motion (system dimension).
size_t	mxsteps
	Maximum number of internal time steps for the solver.
N_Vector	y
	Internal phase-space vector (current step of the system).
N_Vector	abstol
	Absolute tolerance for each variable in the ODE system.
realtype	reltol
	Relative tolerance for the ODE solver.
SUNMatrix	A
	Matrix structure for storing jacobian information.
SUNLinearSolver	LS
	Linear solver object for the ODE system.
void *	cvode_mem
	Pointer to the CVODE memory block (solver internal state).
Array	temp_qp
	Temporary storage array for coordinates and momenta during trajectory propagation.
MoleculeSystem *	ms
	Pointer to MoleculeSystem.
N_Vector	ic
	Initial conditions for the trajectory.
bool	check_energy_conservation
	Flag indicating whether to monitor energy conservation during trajectory propagation.
double	E0
	Initial total energy of the system (used for conservation checks).
double	E_last
	Energy value from the last computed step (for tracking changes in energy).

Member Data Documentation

A

SUNMatrix Trajectory::A

Matrix structure for storing jacobian information.

abstol

N_Vector Trajectory::abstol

Absolute tolerance for each variable in the ODE system.

check_energy_conservation

bool Trajectory::check_energy_conservation

Flag indicating whether to monitor energy conservation during trajectory propagation.

cvode_mem

void* Trajectory::cvode_mem

Pointer to the CVODE memory block (solver internal state).

DIM

size_t Trajectory::DIM

Number of Hamilton's equations of motion (system dimension).

E0

double Trajectory::E0

Initial total energy of the system (used for conservation checks).

E_last

double Trajectory::E_last

Energy value from the last computed step (for tracking changes in energy).

ic

N_Vector Trajectory::ic

Initial conditions for the trajectory.

LS

SUNLinearSolver Trajectory::LS

Linear solver object for the ODE system.

ms

MoleculeSystem* Trajectory::ms

Pointer to MoleculeSystem.

mxsteps

size_t Trajectory::mxsteps

Maximum number of internal time steps for the solver.

reltol

realtype Trajectory::reltol

Relative tolerance for the ODE solver.

temp_qp

Array Trajectory::temp_qp

Temporary storage array for coordinates and momenta during trajectory propagation.

y

N_Vector Trajectory::y

Internal phase-space vector (current step of the system).

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The documentation for this struct was generated from the following file:

• src/trajectory.h