Gromacs: MoleculeBlockIndices Struct Reference

#include <gromacs/topology/topology.h>

Indices for a gmx_molblock_t, derived from other gmx_mtop_t contents.


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:

  • src/gromacs/topology/topology.h

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