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library: return atom and force styles via extract_global

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This commit is contained in:
Richard Berger
2023-06-11 17:46:58 -06:00
parent acaa2b7f9b
commit 68a73f1c33
1 changed files with 42 additions and 0 deletions
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42
src/library.cpp
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@ -1340,6 +1340,13 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name)
if (strcmp(name,"q_flag") == 0) return LAMMPS_INT; if (strcmp(name,"q_flag") == 0) return LAMMPS_INT;
if (strcmp(name,"units") == 0) return LAMMPS_STRING; if (strcmp(name,"units") == 0) return LAMMPS_STRING;
if (strcmp(name,"atom_style") == 0) return LAMMPS_STRING;
if (strcmp(name,"pair_style") == 0) return LAMMPS_STRING;
if (strcmp(name,"bond_style") == 0) return LAMMPS_STRING;
if (strcmp(name,"angle_style") == 0) return LAMMPS_STRING;
if (strcmp(name,"dihedral_style") == 0) return LAMMPS_STRING;
if (strcmp(name,"improper_style") == 0) return LAMMPS_STRING;
if (strcmp(name,"kspace_style") == 0) return LAMMPS_STRING;
if (strcmp(name,"boltz") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"boltz") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"hplanck") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"hplanck") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"mvv2e") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"mvv2e") == 0) return LAMMPS_DOUBLE;
@ -1586,6 +1593,34 @@ report the "native" data type. The following tables are provided:
- int - int
- 1 - 1
- **deprecated**. Use :cpp:func:`lammps_extract_setting` instead. - **deprecated**. Use :cpp:func:`lammps_extract_setting` instead.
* - atom_style
- char \*
- 1
- string with the current atom style.
* - pair_style
- char \*
- 1
- string with the current pair style.
* - bond_style
- char \*
- 1
- string with the current bond style.
* - angle_style
- char \*
- 1
- string with the current angle style.
* - dihedral_style
- char \*
- 1
- string with the current dihedral style.
* - improper_style
- char \*
- 1
- string with the current improper style.
* - kspace_style
- char \*
- 1
- string with the current KSpace style.
.. _extract_unit_settings: .. _extract_unit_settings:
@ -1692,6 +1727,13 @@ void *lammps_extract_global(void *handle, const char *name)
auto lmp = (LAMMPS *) handle; auto lmp = (LAMMPS *) handle;
if (strcmp(name,"units") == 0) return (void *) lmp->update->unit_style; if (strcmp(name,"units") == 0) return (void *) lmp->update->unit_style;
if (strcmp(name,"atom_style") == 0) return (void *) lmp->atom->atom_style;
if (strcmp(name,"pair_style") == 0) return (void *) lmp->force->pair_style;
if (strcmp(name,"bond_style") == 0) return (void *) lmp->force->bond_style;
if (strcmp(name,"angle_style") == 0) return (void *) lmp->force->angle_style;
if (strcmp(name,"dihedral_style") == 0) return (void *) lmp->force->dihedral_style;
if (strcmp(name,"improper_style") == 0) return (void *) lmp->force->improper_style;
if (strcmp(name,"kspace_style") == 0) return (void *) lmp->force->kspace_style;
if (strcmp(name,"dt") == 0) return (void *) &lmp->update->dt; if (strcmp(name,"dt") == 0) return (void *) &lmp->update->dt;
if (strcmp(name,"ntimestep") == 0) return (void *) &lmp->update->ntimestep; if (strcmp(name,"ntimestep") == 0) return (void *) &lmp->update->ntimestep;
// update->atime can be referenced as a pointer // update->atime can be referenced as a pointer