t_idef Struct Reference

#include <gromacs/topology/idef.h>

Collaboration diagram for t_idef:

Description

Deprecated interation definitions, used in t_topology.

The struct t_idef defines all the interactions for the complete simulation. The structure is setup in such a way that the multinode version of the program can use it as easy as the single node version.

Public Attributes
int	ntypes
	Defines the number of elements in functype[] and param[].
int	atnr
	The number of atomtypes.
t_functype *	functype
t_iparams *	iparams
real	fudgeQQ
t_iparams *	iparams_posres
t_iparams *	iparams_fbposres
t_ilist	il [F_NRE]
int	ilsort
	The state of the sorting of il, values are provided above.

Member Data Documentation

t_functype* t_idef::functype

Array of length ntypes, defines for every force type what type of function to use. Every "bond" with the same function but different force parameters is a different force type. The type identifier in the forceatoms[] array is an index in this array.

t_ilist t_idef::il[F_NRE]

The list of interactions for each type. Note that some, such as LJ and COUL will have 0 entries.

t_iparams* t_idef::iparams

Array of length ntypes, defines the parameters for every interaction type. The type identifier in the actual interaction list (ilist[ftype].iatoms[]) is an index in this array.

t_iparams* t_idef::iparams_posres

Defines the parameters for position restraints only. Position restraints are the only interactions that have different parameters (reference positions) for different molecules of the same type. ilist[F_POSRES].iatoms[] is an index in this array.

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

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