gmx::AtomInfoWithinMoleculeBlock Struct Reference

#include <gromacs/mdtypes/atominfo.h>

Description

Contains information about each atom in a molecule block of the global topology.

Public Attributes
int	indexOfFirstAtomInMoleculeBlock = 0
	Index within the system of the first atom in the molecule block.
int	indexOfLastAtomInMoleculeBlock = 0
	Index within the system of the last atom in the molecule block.
std::vector< int64_t >	atomInfo
	Atom info for each atom in the block. More...

Member Data Documentation

std::vector<int64_t> gmx::AtomInfoWithinMoleculeBlock::atomInfo

Atom info for each atom in the block.

The typical case is that all atoms are identical for each molecule of the block, and if so this vector has size equal to the number of atoms in the molecule.

An example of an atypical case is QM/MM, where multiple molecules might be present and different molecules have different atoms within any one QM group or region. Now there are multiple kinds of molecules with the same connectivity, so we simply write out the atom info for the entire molecule block. Then the size equals the product of the number of atoms in the molecule and the number of molecules.

The vector needs to be indexed accordingly.

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

• src/gromacs/mdtypes/atominfo.h