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#include "gmxpre.h"
#include "dump.h"
#include "gromacs/domdec/domdec_network.h"
#include "gromacs/fileio/gmxfio.h"
#include "gromacs/fileio/pdbio.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/topology/mtop_lookup.h"
#include "gromacs/utility/cstringutil.h"
#include "domdec_internal.h"
+ Include dependency graph for dump.cpp:

Description

This file definees functions for DD to write PDB files e.g. when reporting problems.

Author
Berk Hess hess@.nosp@m.kth..nosp@m.se

Functions

void write_dd_grid_pdb (const char *fn, int64_t step, gmx_domdec_t *dd, matrix box, gmx_ddbox_t *ddbox)
 Write the DD grid to a PDB file.
 
void write_dd_pdb (const char *fn, int64_t step, const char *title, const gmx_mtop_t *mtop, const t_commrec *cr, int natoms, const rvec x[], const matrix box)
 Dump a pdb file with the current DD home + communicated atoms. More...
 

Function Documentation

void write_dd_pdb ( const char *  fn,
int64_t  step,
const char *  title,
const gmx_mtop_t *  mtop,
const t_commrec *  cr,
int  natoms,
const rvec  x[],
const matrix  box 
)

Dump a pdb file with the current DD home + communicated atoms.

When natoms=-1, dump all known atoms.