MoleculeBlockIndices Struct Reference

#include <gromacs/topology/topology.h>

Description

Indices for a gmx_molblock_t, derived from other gmx_mtop_t contents.

Public Attributes
int	numAtomsPerMolecule
	Number of atoms in a molecule in the block.
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.
int	moleculeIndexStart
	Global molecule indexing starts from this value.

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

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