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add support for set_vector for fix external in c-library, python and unittest

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This commit is contained in:
Axel Kohlmeyer
2021-07-16 23:41:25 -04:00
parent d462bb3131
commit fa654f2270
7 changed files with 188 additions and 16 deletions
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90
src/library.cpp
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@ -4821,7 +4821,7 @@ mode. The function has to have C language bindings with the prototype:
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`.
This is an alternative to the array mechanism set up by :cpp:func:`lammps_fix_external_get_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
@ -4913,7 +4913,7 @@ double **lammps_fix_external_get_force(void *handle, const char *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
:cpp:func:`lammps_fix_external_get_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
@ -4952,7 +4952,7 @@ void lammps_fix_external_set_energy_global(void *handle, const char *id, double
\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
:cpp:func:`lammps_fix_external_get_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
@ -4991,7 +4991,7 @@ void lammps_fix_external_set_virial_global(void *handle, const char *id, double
\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
:cpp:func:`lammps_fix_external_get_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
@ -5030,7 +5030,7 @@ void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double
\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
:cpp:func:`lammps_fix_external_get_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
@ -5064,6 +5064,86 @@ void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double
END_CAPTURE
}
/** Set the vector length for a global vector stored with fix external for analysis
\verbatim embed:rst
This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and
:cpp:func:`lammps_fix_external_get_force` to set the length of a global vector of
properties that will be stored with the fix via :cpp:func:`lammps_fix_external_set_vector`.
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 len length of the global vector to be stored with the fix */
void lammps_fix_external_set_vector_length(void *handle, const char *id, int len)
{
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_vector_length(len);
}
END_CAPTURE
}
/** Store global vector 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_get_force` to set the values of a global vector of
properties that will be stored with the fix. The length of the vector
must be set beforehand with :cpp:func:`lammps_fix_external_set_vector_length`.
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 idx 1 based index of in global vector
* \param val value to be stored in global vector */
void lammps_fix_external_set_vector(void *handle, const char *id, int idx, double val)
{
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_vector(idx, val);
}
END_CAPTURE
}
/* ---------------------------------------------------------------------- */
/** Free memory buffer allocated by LAMMPS.