ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add support for extracting respa levels and timestep values

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-03-25 11:22:22 -04:00
committed by Richard Berger
parent e0fdd2ad89
commit b8f02d759a
3 changed files with 30 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

19
src/library.cpp
View File

@ -31,12 +31,14 @@
#include "group.h"
#include "info.h"
#include "input.h"
#include "integrate.h"
#include "memory.h"
#include "modify.h"
#include "molecule.h"
#include "neigh_list.h"
#include "neighbor.h"
#include "region.h"
#include "respa.h"
#include "output.h"
#include "thermo.h"
#include "timer.h"
@ -984,12 +986,14 @@ to then decide how to cast the (void*) pointer and access the data.
* \return integer constant encoding the data type of the property
* or -1 if not found. */
int lammps_extract_global_datatype(void *handle, const char *name)
int lammps_extract_global_datatype(void * /*handle*/, const char *name)
{
if (strcmp(name,"dt") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"ntimestep") == 0) return LAMMPS_BIGINT;
if (strcmp(name,"atime") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"atimestep") == 0) return LAMMPS_BIGINT;
if (strcmp(name,"respa_levels") == 0) return LAMMPS_INT;
if (strcmp(name,"respa_dt") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"boxlo") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"boxhi") == 0) return LAMMPS_DOUBLE;
@ -1116,6 +1120,14 @@ report the "native" data type. The following tables are provided:
- bigint
- 1
- the number of the timestep when "atime" was last updated.
* - respa_levels
- int
- 1
- number of r-RESPA levels. See :doc:`run_style`.
* - respa_dt
- double
- number of r-RESPA levels
- length of the time steps with r-RESPA. See :doc:`run_style`.
.. _extract_box_settings:
@ -1366,6 +1378,11 @@ void *lammps_extract_global(void *handle, const char *name)
if (strcmp(name,"atime") == 0) return (void *) &lmp->update->atime;
if (strcmp(name,"atimestep") == 0) return (void *) &lmp->update->atimestep;
if (utils::strmatch(lmp->update->integrate_style,"^respa")) {
Respa *respa = (Respa *)lmp->update->integrate;
if (strcmp(name,"respa_levels") == 0) return (void *) &respa->nlevels;
if (strcmp(name,"respa_dt") == 0) return (void *) respa->step;
}
if (strcmp(name,"boxlo") == 0) return (void *) lmp->domain->boxlo;
if (strcmp(name,"boxhi") == 0) return (void *) lmp->domain->boxhi;
if (strcmp(name,"sublo") == 0) return (void *) lmp->domain->sublo;