small updates
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@ -929,13 +929,14 @@ The is_file(name) function is a test whether *name* is a (readable) file
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and returns 1 in this case, otherwise it returns 0. For that *name*
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and returns 1 in this case, otherwise it returns 0. For that *name*
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is taken as a literal string and must not have any blanks in it.
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is taken as a literal string and must not have any blanks in it.
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The extract_setting(name) function enables access to basic settings
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The extract_setting(name) function enables access to basic settings for
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for the LAMMPS executable and the running simulation via calling the
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the LAMMPS executable and the running simulation via calling the
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:cpp:func:`lammps_extract_setting` library function. For example, the
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:cpp:func:`lammps_extract_setting` library function. For example, the
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number of processors (MPI ranks) being used by the simulation or the
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number of processors (MPI ranks) being used by the simulation or the MPI
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procID (for this processor) can be queried. For the full list of
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process ID (for this processor) can be queried, or the number of atom
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available keywords *name* and their meaning, see the documentation for
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types, bond types and so on. For the full list of available keywords
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extract_setting() via the link in this paragraph.
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*name* and their meaning, see the documentation for extract_setting()
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via the link in this paragraph.
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----------
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----------
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@ -950,6 +950,14 @@ not recognized, the function returns -1.
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- number of dihedral types
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- number of dihedral types
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* - nimpropertypes
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* - nimpropertypes
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- number of improper types
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- number of improper types
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* - nellipsoids
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- number of atoms that have ellipsoid data
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* - nlines
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- number of atoms that have line data (see :doc:`pair style line/lj <pair_line_lj>`)
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* - ntris
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- number of atoms that have triangle data (see :doc:`pair style tri/lj <pair_tri_lj>`)
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* - nbodies
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- number of atoms that have body data (see :doc:`the Body particle HowTo <Howto_body>`)
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.. _extract_atom_flags:
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.. _extract_atom_flags:
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@ -1021,6 +1029,10 @@ int lammps_extract_setting(void *handle, const char *keyword)
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if (strcmp(keyword,"nangletypes") == 0) return lmp->atom->nangletypes;
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if (strcmp(keyword,"nangletypes") == 0) return lmp->atom->nangletypes;
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if (strcmp(keyword,"ndihedraltypes") == 0) return lmp->atom->ndihedraltypes;
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if (strcmp(keyword,"ndihedraltypes") == 0) return lmp->atom->ndihedraltypes;
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if (strcmp(keyword,"nimpropertypes") == 0) return lmp->atom->nimpropertypes;
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if (strcmp(keyword,"nimpropertypes") == 0) return lmp->atom->nimpropertypes;
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if (strcmp(keyword,"nellipsoids") == 0) return lmp->atom->nellipsoids;
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if (strcmp(keyword,"nlines") == 0) return lmp->atom->nlines;
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if (strcmp(keyword,"ntris") == 0) return lmp->atom->ntris;
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if (strcmp(keyword,"nbodies") == 0) return lmp->atom->nbodies;
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if (strcmp(keyword,"molecule_flag") == 0) return lmp->atom->molecule_flag;
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if (strcmp(keyword,"molecule_flag") == 0) return lmp->atom->molecule_flag;
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if (strcmp(keyword,"q_flag") == 0) return lmp->atom->q_flag;
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if (strcmp(keyword,"q_flag") == 0) return lmp->atom->q_flag;
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