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support extracting few more global properties and add interface to Atom::map()

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This commit is contained in:
Axel Kohlmeyer
2024-05-24 19:54:26 -04:00
parent dad0d2651b
commit e53cc86622
2 changed files with 69 additions and 0 deletions
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67
src/library.cpp
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@ -1399,6 +1399,16 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name)
if (strcmp(name,"special_lj") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"special_coul") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"map_style") == 0) return LAMMPS_INT;
#if defined(LAMMPS_BIGBIG)
if (strcmp(name,"map_tag_max") == 0) return LAMMPS_BIGINT;
#else
if (strcmp(name,"map_tag_max") == 0) return LAMMPS_INT;
#endif
if (strcmp(name,"sametag") == 0) return LAMMPS_INT;
if (strcmp(name,"sortfreq") == 0) return LAMMPS_INT;
if (strcmp(name,"nextsort") == 0) return LAMMPS_BIGINT;
if (strcmp(name,"q_flag") == 0) return LAMMPS_INT;
if (strcmp(name,"units") == 0) return LAMMPS_STRING;
@ -1651,6 +1661,26 @@ report the "native" data type. The following tables are provided:
- double
- 4
- special :doc:`pair weighting factors <special_bonds>` for Coulomb interactions (first element is always 1.0)
* - map_style
- int
- 1
- :doc:`atom map setting <atom_modify>`: 0 = none, 1 = array, 2 = hash, 3 = yes
* - map_tag_max
- bigint or int
- 1
- largest atom ID that can be mapped to a local index (bigint only with -DLAMMPS_BIGBIG)
* - sametag
- int
- nlocal+nghost
- index of next local atom with the same ID in ascending order. -1 signals end.
* - sortfreq
- int
- 1
- frequency of atom sorting. 0 means sorting is off.
* - nextsort
- bigint
- 1
- timestep when atoms are sorted next
* - q_flag
- int
- 1
@ -1846,6 +1876,12 @@ void *lammps_extract_global(void *handle, const char *name)
if (strcmp(name,"q_flag") == 0) return (void *) &lmp->atom->q_flag;
if (strcmp(name,"map_style") == 0) return (void *) &lmp->atom->map_style;
if (strcmp(name,"map_tag_max") == 0) return (void *) &lmp->atom->map_tag_max;
if (strcmp(name,"sametag") == 0) return (void *) lmp->atom->sametag;
if (strcmp(name,"sortfreq") == 0) return (void *) &lmp->atom->sortfreq;
if (strcmp(name,"nextsort") == 0) return (void *) &lmp->atom->nextsort;
// global constants defined by units
if (strcmp(name,"boltz") == 0) return (void *) &lmp->force->boltz;
@ -1873,6 +1909,37 @@ void *lammps_extract_global(void *handle, const char *name)
/* ---------------------------------------------------------------------- */
/** Map global atom ID to local atom index
*
\verbatim embed:rst
.. versionadded:: TBD
This function returns an integer that corresponds to the local atom
index for an atom with the global atom ID *id*. The atom ID is passed
as a void pointer so that it can use the same interface for either a
32-bit or 64-bit tagint. The size of the tagint can be determined
using :cpp:func:`lammps_extract_setting`.
\endverbatim
*
* \param handle pointer to a previously created LAMMPS instance
* \param id void pointer to the atom ID (of data type tagint, i.e. 32-bit or 64-bit integer)
* \return local atom index or -1 if the atom is not found or no map exists
* */
int lammps_map_atom(void *handle, const void *id)
{
auto lmp = (LAMMPS *) handle;
auto tag = (const tagint *) id;
if (lmp->atom->map_style > Atom::MAP_NONE)
return lmp->atom->map(*tag);
else
return -1;
}
/* ---------------------------------------------------------------------- */
/** Get data type of a LAMMPS per-atom property
*
\verbatim embed:rst