From e241f08cfe3c24a49d46cf9e7515b4db335406e4 Mon Sep 17 00:00:00 2001
From: Richard Berger <rberger@lanl.gov>
Date: Mon, 11 Dec 2023 14:05:42 -0700
Subject: [PATCH] Finish first version of compute reaxff/atom docs

---
 doc/src/compute.rst             |  1 +
 doc/src/compute_reaxff_atom.rst | 38 ++++++++++++++++++++++++++++-----
 2 files changed, 34 insertions(+), 5 deletions(-)

diff --git a/doc/src/compute.rst b/doc/src/compute.rst
index 6737203618..6ef093c16d 100644
--- a/doc/src/compute.rst
+++ b/doc/src/compute.rst
@@ -280,6 +280,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`property/local <compute_property_local>` - convert local attributes to local vectors/arrays
 * :doc:`ptm/atom <compute_ptm_atom>` - determines the local lattice structure based on the Polyhedral Template Matching method
 * :doc:`rdf <compute_rdf>` - radial distribution function :math:`g(r)` histogram of group of atoms
+* :doc:`reaxff/atom <compute_reaxff_atom>` - extract ReaxFF bond information
 * :doc:`reduce <compute_reduce>` - combine per-atom quantities into a single global value
 * :doc:`reduce/chunk <compute_reduce_chunk>` - reduce per-atom quantities within each chunk
 * :doc:`reduce/region <compute_reduce>` - same as compute reduce, within a region
diff --git a/doc/src/compute_reaxff_atom.rst b/doc/src/compute_reaxff_atom.rst
index 4906f3fe5c..9f690d19c3 100644
--- a/doc/src/compute_reaxff_atom.rst
+++ b/doc/src/compute_reaxff_atom.rst
@@ -1,8 +1,8 @@
-.. index:: fix reaxff/atom
-.. index:: fix reaxff/atom/kk
+.. index:: compute reaxff/atom
+.. index:: compute reaxff/atom/kk
 
-fix reaxff/atom command
-=======================
+compute reaxff/atom command
+===========================
 
 Accelerator Variants: *reaxff/atom/kk*
 
@@ -40,7 +40,35 @@ Examples
 Description
 """""""""""
 
-TODO
+Define a computation that extracts bond information computed by the ReaxFF
+potential specified by :doc:`pair_style reaxff <pair_reaxff>`.
+
+By default, it produces per-atom data that includes the following columns:
+
+* abo = atom bond order (sum of all bonds)
+* nlp = number of lone pairs
+* nb = number of bonds
+
+Bonds will only be included if its atoms are in the group.
+
+In addition, if ``bonds`` is set to ``yes``, the compute will also produce a
+local array of all bonds on the current processor whose atoms are in the group.
+The columns of each entry of this local array are:
+
+* id_i = atom i id of bond
+* id_j = atom j id of bond
+* bo = bond order of bond
+
+Output info
+"""""""""""
+
+This compute calculates a per-atom array and local array depending on the
+number of keywords. The number of rows in the local array is the number of
+bonds as described above. Both per-atom and local array have 3 columns.
+
+The arrays can be accessed by any command that uses local and per-atom values
+from a compute as input.  See the :doc:`Howto output <Howto_output>` page for
+an overview of LAMMPS output options.
 
 ----------