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

document and add unit tests for lammps_set_fix_external_callback()

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-07-16 14:51:04 -04:00
parent 95792ac928
commit 88e363c0bb
6 changed files with 159 additions and 14 deletions
Download Patch File Download Diff File Expand all files Collapse all files

47
src/library.cpp
View File

@ -4804,15 +4804,38 @@ void lammps_decode_image_flags(imageint image, int *flags)
flags[2] = (image >> IMG2BITS) - IMGMAX;
}
/* ----------------------------------------------------------------------
find fix external with given ID and set the callback function
and caller pointer
------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr callback_ptr, void * caller)
/** Set the callback function for a fix external instance with given ID.
Optionally also set the pointer to the calling object.
\verbatim embed:rst
Fix :doc:`external <fix_external>` allows programs that are running LAMMPS through
its library interface to modify certain LAMMPS properties on specific
timesteps, similar to the way other fixes do.
This function sets the callback function which has to have C language
bindings with the prototype:
.. code-block:: c
void func(void *ptr, bigint timestep, int nlocal, tagint *ids, double **x, double **fexternal);
Please see the documentation for :doc:`fix external <fix_external>` for
more information about how to use the fix and how to couple it with an
external code.
\endverbatim
*
* \param handle pointer to a previously created LAMMPS instance cast to ``void *``.
* \param id fix ID of fix external instance
* \param funcptr pointer to callback function
* \param ptr pointer to object in calling code, passed to callback function as first argument */
void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr funcptr, void *ptr)
{
LAMMPS *lmp = (LAMMPS *) handle;
FixExternal::FnPtr callback = (FixExternal::FnPtr) callback_ptr;
FixExternal::FnPtr callback = (FixExternal::FnPtr) funcptr;
BEGIN_CAPTURE
{
@ -4823,18 +4846,16 @@ void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr c
Fix *fix = lmp->modify->fix[ifix];
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style "
"external!", id);
lmp->error->all(FLERR,"Fix '{}' is not of style 'external'", id);
FixExternal * fext = (FixExternal*) fix;
fext->set_callback(callback, caller);
FixExternal *fext = (FixExternal *) fix;
fext->set_callback(callback, ptr);
}
END_CAPTURE
}
/* set global energy contribution from fix external */
void lammps_fix_external_set_energy_global(void *handle, char *id,
double energy)
void lammps_fix_external_set_energy_global(void *handle, char *id, double energy)
{
LAMMPS *lmp = (LAMMPS *) handle;
@ -4849,7 +4870,7 @@ void lammps_fix_external_set_energy_global(void *handle, char *id,
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
FixExternal * fext = (FixExternal*) fix;
FixExternal *fext = (FixExternal*) fix;
fext->set_energy_global(energy);
}
END_CAPTURE