gmx_molblock_t Struct Reference

#include <gromacs/topology/topology.h>

Description

Block of molecules of the same type, used in gmx_mtop_t.

Public Attributes
int	type
	The molecule type index in mtop.moltype.
int	nmol
	The number of molecules in this block.
int	nposres_xA
	The number of posres coords for top A.
rvec *	posres_xA
	Position restraint coordinates for top A.
int	nposres_xB
	The number of posres coords for top B.
rvec *	posres_xB
	Position restraint coordinates for top B.
int	natoms_mol
	The number of atoms in one molecule.
int	globalAtomStart
	Global atom index of the first atom in the block.
int	globalAtomEnd
	Global atom index + 1 of the last atom in the block.
int	globalResidueStart
	Global residue index of the first residue in the block.
int	residueNumberStart
	Residue numbers start from this value if the number of residues per molecule is <= maxres_renum.

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

• src/gromacs/topology/topology.h