StepSystem_tag Struct Reference

Helper class providing system data. More...

#include <step.h>

List of all members.

Public Attributes
double	kinetic_energy
double	temperature
MD_Dvec *	force
MD_Dvec *	vel
MD_Dvec *	pos
int32	is_force_valid

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Detailed Description

Helper class providing system data.

The user is expected to provide buffer space for the StepSystem_tag::force, StepSystem_tag::vel, and StepSystem_tag::pos arrays. They must be of length StepParam_tag::natoms. The StepSystem_tag::is_force_valid should be set to STEP_FALSE for the initial call to step_compute().

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Member Data Documentation

MD_Dvec* StepSystem_tag::force

Forces are updated in place during time stepping. Will contain forces for final positions upon return from step_compute().

int32 StepSystem_tag::is_force_valid

Set to either STEP_TRUE if force array contains valid forces for given pos array, or STEP_FALSE otherwise.

double StepSystem_tag::kinetic_energy

Contains kinetic energy of the system upon return from step_find_reductions().

MD_Dvec* StepSystem_tag::pos

Must contain initial positions for the system for the first call to step_compute(). Positions are updated in place during time stepping. Will contain final positions upon return from step_compute().

double StepSystem_tag::temperature

Contains temperature of the system upon return from step_find_reductions().

MD_Dvec* StepSystem_tag::vel

Must contain initial velocities for the system for the first call to step_compute(). Velocities are updated in place during time stepping. Will contain final velocities upon return from step_compute().

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

• step/step.h

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