expand library interface for fix external functionality
This commit is contained in:
Axel Kohlmeyer
185
src/library.cpp
185
src/library.cpp
@ -4806,7 +4806,7 @@ void lammps_decode_image_flags(imageint image, int *flags)
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
/** Set the callback function for a fix external instance with given ID.
|
||||
/** Set the callback function for a fix external instance with the given ID.
|
||||
Optionally also set the pointer to the calling object.
|
||||
\verbatim embed:rst
|
||||
|
||||
@ -4814,13 +4814,15 @@ Fix :doc:`external <fix_external>` allows programs that are running LAMMPS throu
|
||||
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:
|
||||
This function sets the callback function for use with the "pf/callback"
|
||||
mode. The function 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);
|
||||
|
||||
This is an alternative to the array mechanism set up by :cpp:func:`lammps_fix_external_set_force`.
|
||||
|
||||
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.
|
||||
@ -4832,7 +4834,7 @@ external code.
|
||||
* \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)
|
||||
void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr, void *ptr)
|
||||
{
|
||||
LAMMPS *lmp = (LAMMPS *) handle;
|
||||
FixExternal::FnPtr callback = (FixExternal::FnPtr) funcptr;
|
||||
@ -4854,8 +4856,77 @@ void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr f
|
||||
END_CAPTURE
|
||||
}
|
||||
|
||||
/* set global energy contribution from fix external */
|
||||
void lammps_fix_external_set_energy_global(void *handle, char *id, double energy)
|
||||
/** Get pointer to the force array storage in a fix external instance with the given ID.
|
||||
|
||||
\verbatim embed:rst
|
||||
|
||||
Fix :doc:`external <fix_external>` allows programs that are running LAMMPS through
|
||||
its library interface to add or modify certain LAMMPS properties on specific
|
||||
timesteps, similar to the way other fixes do.
|
||||
|
||||
This function provides access to the per-atom force storage in the fix
|
||||
to be added to the individual atoms when using the "pf/array" mode. The
|
||||
*fexternal* array can be accessed similar to the "native" per-atom
|
||||
*arrays accessible via the :cpp:func:`lammps_extract_atom` function.
|
||||
Because the underlying data structures can change as atoms migrate
|
||||
between MPI processes, this function should be always called immediately
|
||||
before the forces are going to be set.
|
||||
|
||||
This is an alternative to the callback mechanism set up by
|
||||
:cpp:func:`lammps_set_fix_external_callback` with out using the callback
|
||||
mechanism to call out to the external program.
|
||||
|
||||
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
|
||||
* \return a pointer to the per-atom force array allocated by the fix */
|
||||
|
||||
double **lammps_fix_external_get_force(void *handle, const char *id)
|
||||
{
|
||||
LAMMPS *lmp = (LAMMPS *) handle;
|
||||
double **fexternal = nullptr;
|
||||
|
||||
BEGIN_CAPTURE
|
||||
{
|
||||
int ifix = lmp->modify->find_fix(id);
|
||||
if (ifix < 0)
|
||||
lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
|
||||
|
||||
Fix *fix = lmp->modify->fix[ifix];
|
||||
|
||||
if (strcmp("external",fix->style) != 0)
|
||||
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
|
||||
|
||||
fexternal = (double **)fix->extract("fexternal",ifix);
|
||||
}
|
||||
END_CAPTURE
|
||||
return fexternal;
|
||||
}
|
||||
|
||||
/** Set the global energy contribution for a fix external instance with the given ID.
|
||||
|
||||
\verbatim embed:rst
|
||||
|
||||
This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and
|
||||
:cpp:func:`lammps_fix_external_set_force` to also set the contribution
|
||||
to the global energy from the external code.
|
||||
|
||||
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 eng energy to be added to the global energy */
|
||||
|
||||
void lammps_fix_external_set_energy_global(void *handle, const char *id, double eng)
|
||||
{
|
||||
LAMMPS *lmp = (LAMMPS *) handle;
|
||||
|
||||
@ -4871,14 +4942,30 @@ void lammps_fix_external_set_energy_global(void *handle, char *id, double energy
|
||||
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
|
||||
|
||||
FixExternal *fext = (FixExternal*) fix;
|
||||
fext->set_energy_global(energy);
|
||||
fext->set_energy_global(eng);
|
||||
}
|
||||
END_CAPTURE
|
||||
}
|
||||
|
||||
/* set global virial contribution from fix external */
|
||||
void lammps_fix_external_set_virial_global(void *handle, char *id,
|
||||
double *virial)
|
||||
/** Set the global virial contribution for a fix external instance with the given ID.
|
||||
|
||||
\verbatim embed:rst
|
||||
|
||||
This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and
|
||||
:cpp:func:`lammps_fix_external_set_force` to also set the contribution
|
||||
to the global virial from the external code.
|
||||
|
||||
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 virial the 6 global stress tensor components to be added to the global virial */
|
||||
|
||||
void lammps_fix_external_set_virial_global(void *handle, const char *id, double *virial)
|
||||
{
|
||||
LAMMPS *lmp = (LAMMPS *) handle;
|
||||
|
||||
@ -4899,6 +4986,84 @@ void lammps_fix_external_set_virial_global(void *handle, char *id,
|
||||
END_CAPTURE
|
||||
}
|
||||
|
||||
/** Set the per-atom energy contribution for a fix external instance with the given ID.
|
||||
|
||||
\verbatim embed:rst
|
||||
|
||||
This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and
|
||||
:cpp:func:`lammps_fix_external_set_force` to also set the contribution
|
||||
to the per-atom energy from the external code.
|
||||
|
||||
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 eng energy to be added to the per-atom energy */
|
||||
|
||||
void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double *eng)
|
||||
{
|
||||
LAMMPS *lmp = (LAMMPS *) handle;
|
||||
|
||||
BEGIN_CAPTURE
|
||||
{
|
||||
int ifix = lmp->modify->find_fix(id);
|
||||
if (ifix < 0)
|
||||
lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
|
||||
|
||||
Fix *fix = lmp->modify->fix[ifix];
|
||||
|
||||
if (strcmp("external",fix->style) != 0)
|
||||
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
|
||||
|
||||
FixExternal *fext = (FixExternal*) fix;
|
||||
fext->set_energy_peratom(eng);
|
||||
}
|
||||
END_CAPTURE
|
||||
}
|
||||
|
||||
/** Set the per-atom virial contribution for a fix external instance with the given ID.
|
||||
|
||||
\verbatim embed:rst
|
||||
|
||||
This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and
|
||||
:cpp:func:`lammps_fix_external_set_force` to also set the contribution
|
||||
to the per-atom virial from the external code.
|
||||
|
||||
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 virial the 6 per-atom stress tensor components to be added to the per-atom virial */
|
||||
|
||||
void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double **virial)
|
||||
{
|
||||
LAMMPS *lmp = (LAMMPS *) handle;
|
||||
|
||||
BEGIN_CAPTURE
|
||||
{
|
||||
int ifix = lmp->modify->find_fix(id);
|
||||
if (ifix < 0)
|
||||
lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
|
||||
|
||||
Fix *fix = lmp->modify->fix[ifix];
|
||||
|
||||
if (strcmp("external",fix->style) != 0)
|
||||
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
|
||||
|
||||
FixExternal * fext = (FixExternal*) fix;
|
||||
fext->set_virial_peratom(virial);
|
||||
}
|
||||
END_CAPTURE
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
/** Free memory buffer allocated by LAMMPS.
|
||||
|
||||
Reference in New Issue
Block a user