Gromacs
2022
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#include "gmxpre.h"
#include "gromacs/domdec/makebondedlinks.h"
#include "gromacs/domdec/domdec_internal.h"
#include "gromacs/domdec/options.h"
#include "gromacs/domdec/reversetopology.h"
#include "gromacs/mdtypes/atominfo.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/topology/block.h"
#include "gromacs/topology/mtop_util.h"
Defines a function that makes the list of links between atoms connected by bonded interactions.
Functions | |
static void | check_link (t_blocka *link, int cg_gl, int cg_gl_j) |
Check if a link is stored in link between charge groups cg_gl and cg_gl_j and if not so, store a link. | |
void | makeBondedLinks (gmx_domdec_t *dd, const gmx_mtop_t &mtop, gmx::ArrayRef< gmx::AtomInfoWithinMoleculeBlock > atomInfoForEachMoleculeBlock) |
Generate a list of links between atoms that are linked by bonded interactions. More... | |
void makeBondedLinks | ( | gmx_domdec_t * | dd, |
const gmx_mtop_t & | mtop, | ||
gmx::ArrayRef< gmx::AtomInfoWithinMoleculeBlock > | atomInfoForEachMoleculeBlock | ||
) |
Generate a list of links between atoms that are linked by bonded interactions.
Also stores whether atoms are linked in atomInfoForEachMoleculeBlock
.