ForceSelect_t Struct Reference

Atom and bond selection object. More...

#include <fselect.h>

List of all members.

Public Attributes
int32 *	bond_sel
int32 *	angle_sel
int32 *	dihed_sel
int32 *	impr_sel
int32 *	aset_sel
int32 *	bset_sel
int32 *	bres_sel
int32	bond_sel_len
int32	angle_sel_len
int32	dihed_sel_len
int32	impr_sel_len
int32	aset_sel_len
int32	bset_sel_len
int32	bres_sel_len
int32	self_alloc_sel

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Detailed Description

Atom and bond selection object.

The bonded interaction arrays are given per bond, not per atom. The aset_sel and bset_sel arrays are either both empty (meaning pairwise interactions are computed normally) or they must both be nonempty disjoint subsets of the total atoms.

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Member Data Documentation

int32* ForceSelect_t::angle_sel

Select subset of angles (indicated per angle, not per atom).

int32 ForceSelect_t::angle_sel_len

Length of angle_sel.

int32* ForceSelect_t::aset_sel

Select subset A of atoms for pairwise interactions.

int32 ForceSelect_t::aset_sel_len

Length of aset_sel.

int32* ForceSelect_t::bond_sel

Select subset of bonds (indicated per bond, not per atom).

int32 ForceSelect_t::bond_sel_len

Length of bond_sel.

int32* ForceSelect_t::bres_sel

Select subset of atoms for boundary restraints.

int32 ForceSelect_t::bres_sel_len

Length of bres_sel.

int32* ForceSelect_t::bset_sel

Select subset B of atoms for pairwise interactions.

int32 ForceSelect_t::bset_sel_len

Length of bset_sel.

int32* ForceSelect_t::dihed_sel

Select subset of dihedrals (indicated per dihedral, not per atom).

int32 ForceSelect_t::dihed_sel_len

Length of dihed_sel.

int32* ForceSelect_t::impr_sel

Select subset of impropers (indicated per improper, not per atom).

int32 ForceSelect_t::impr_sel_len

Length of impr_sel.

int32 ForceSelect_t::self_alloc_sel

(internal use) Bit mask indicating which arrays are allocated by constructor.

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

• force/fselect.h

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