Gromacs
2024.4
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#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. | |