Gromacs  2019-beta2
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MoleculeBlockIndices Struct Reference

#include <gromacs/topology/topology.h>


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.

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