StepParam_tag Struct Reference

Helper class to configure parameters. More...

#include <step.h>

List of all members.

Public Attributes
unsigned long	random_seed
double	timestep
void *	force_object
int32(*	force_compute )(void *force_object, MD_Dvec *force, MD_Dvec *pos)
MD_Atom *	atom
int32	natoms
int32	ndegfreedom

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Detailed Description

Helper class to configure parameters.

The user is expected to fill in these values. User retains ownership of the atom array. The only thing that might be modified as a side-effect is StepParam_tag::force_object, and that depends on the nature of the provided StepParam_tag::force_compute() routine.

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Member Data Documentation

MD_Atom* StepParam_tag::atom

Array of atom data for system. (Only the mass is needed.)

int32(* StepParam_tag::force_compute)(void *force_object, MD_Dvec *force, MD_Dvec *pos)

Must be provided by user. Computes the force array for the given pos array of atomic positions. Returns 0 for success.

void* StepParam_tag::force_object

The force_object is intended to provide state to the force_compute() routine, if necessary.

int32 StepParam_tag::natoms

Number of atoms, length of atom array.

int32 StepParam_tag::ndegfreedom

Number of degrees of freedom. This is generally 3 times the number of atoms, less 3 if center of mass motion is removed. Needed to calculate the temperature.

unsigned long StepParam_tag::random_seed

Seed for the random number generator.

double StepParam_tag::timestep

Time step (in femtoseconds).

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

• step/step.h

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