t_interaction_function Struct Reference

#include <gromacs/topology/ifunc.h>

Description

Interaction function.

This function type calculates one interaction, using iatoms[] and iparams. Within the function the number of atoms to be used is known. Within the function only the atomid part of the iatoms[] array is supplied, not the type field (see also t_ilist). The function returns the potential energy. If pbc==NULL the coordinates in x are assumed to be such that no calculation of PBC is necessary, If pbc!=NULL a full PBC calculation is performed. If g!=NULL it is used for determining the shift forces. With domain decomposition ddgatindex can be used for getting global atom numbers for warnings and error messages. ddgatindex is NULL when domain decomposition is not used.

Public Attributes
const char *	name
	The name of this function.
const char *	longname
	The name for printing etc.
int	nratoms
	Number of atoms needed for this function.
int	nrfpA
int	nrfpB
	Number of parameters for this function. More...
unsigned int	flags
	Flags (IF_NULL, IF_BOND, etc.).

Member Data Documentation

int t_interaction_function::nrfpB

Number of parameters for this function.

This corresponds to the number of parameters in iparams struct.

A and B are for normal and free energy components respectively.

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

• api/legacy/include/gromacs/topology/ifunc.h