documented two overlooked functions; added NULL check to neighlist_element_neighbors

This commit is contained in:
Karl Hammond
2022-12-03 21:39:14 -06:00
parent c0345845e8
commit 411f9b450f
2 changed files with 45 additions and 1 deletions

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@ -277,6 +277,8 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS.
:ftype extract_fix: function
:f extract_variable: :f:func:`extract_variable`
:ftype extract_variable: function
:f set_variable: :f:subr:`set_variable`
:ftype set_variable: subroutine
:f gather_atoms: :f:subr:`gather_atoms`
:ftype gather_atoms: subroutine
:f gather_atoms_concat: :f:subr:`gather_atoms_concat`
@ -309,6 +311,8 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS.
:ftype find_compute_neighlist: function
:f neighlist_num_elements: :f:func:`neighlist_num_elements`
:ftype neighlist_num_elements: function
:f neighlist_element_neighbors: :f:subr:`neighlist_element_neighbors`
:ftype neighlist_element_neighbors: subroutine
:f version: :f:func:`version`
:ftype version: function
:f get_os_info: :f:subr:`get_os_info`
@ -1257,6 +1261,22 @@ Procedures Bound to the :f:type:`lammps` Derived Type
--------
.. f:subroutine:: set_variable(name, str)
Set the value of a string-style variable.
.. versionadded:: 3Nov2022
This function assigns a new value from the string *str* to the string-style
variable *name*\ . If *name* does not exist or is not a string-style
variable, an error is generated.
:p character(len=*) name: name of the variable
:p character(len=*) str: new value to assign to the variable
:to: :cpp:func:`lammps_set_variable`
--------
.. f:subroutine:: gather_atoms(name, count, data)
This function calls :cpp:func:`lammps_gather_atoms` to gather the named
@ -1837,6 +1857,25 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:r inum: number of entries in neighbor list, or :math:`-1` if *idx* is not
a valid index.
:rtype inum: integer(c_int)
:to: :cpp:func:`lammps_neighlist_num_elements`
--------
.. f:subroutine:: neighlist_element_neighbors(idx, element, iatom, neighbors)
Return atom local index, number of neighbors, and array of neighbor local
atom indices of a neighbor list entry.
.. versionadded:: 3Nov2022
:p integer(c_int) idx: index of this neighbor list in the list of all
neighbor lists
:p integer(c_int) element: index of this neighbor list entry
:p integer(c_int) iatom: local atom index (i.e., in the range
[1,nlocal+nghost]; -1 if invalid or element value
:p integer(c_int) neighbors [dimension(:),pointer]: pointer to an array of
neighboring atom local indices
:to: :cpp:func:`lammps_neighlist_element_neighbors`
--------