From 7c87874f5e1aa5755fc41e2c9907157fccd00d38 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Nov 2024 01:55:11 -0500 Subject: [PATCH] improve expanded fix external docs --- doc/src/fix_external.rst | 22 ++++++++++++---------- 1 file changed, 12 insertions(+), 10 deletions(-) diff --git a/doc/src/fix_external.rst b/doc/src/fix_external.rst index 3c7bfa315a..fa10248a42 100644 --- a/doc/src/fix_external.rst +++ b/doc/src/fix_external.rst @@ -139,9 +139,9 @@ properties are: void set_vector_length(int n); void set_vector(int idx, double val); -These allow to set per-atom energy contributions, per-atom stress -contributions, the length and individual values of a global vector -of properties that the caller code may want to communicate to LAMMPS +These enable setting per-atom energy and per-atom stress contributions, +the length and individual values of a global vector of properties that +the caller code may want to communicate to LAMMPS (e.g. for use in :doc:`fix ave/time ` or in :doc:`equal-style variables ` or for :doc:`custom thermo output `. @@ -176,13 +176,15 @@ setting for this fix is :doc:`fix_modify virial yes `. This fix computes a global scalar, a global vector, and a per-atom array which can be accessed by various :doc:`output commands `. The scalar is the potential energy discussed above. The scalar stored -by this fix is "extensive". The vector is a custom vector set by the -external program using the :cpp:func:`lammps_fix_external_set_vector() -` and -:cpp:func:`lammps_fix_external_set_vector_length() -` calls of the LAMMPS library -interface or the equivalent call of the Python or Fortran modules. The -per-atom array has 3 column for each atom and is the applied external +by this fix is "extensive". +The global vector has a custom length and needs to be set by the external +program using the +:cpp:func:`lammps_fix_external_set_vector() ` +and :cpp:func:`lammps_fix_external_set_vector_length() +` +calls of the LAMMPS library interface or the equivalent call of the Python +or Fortran modules. +The per-atom array has 3 values for each atom and is the applied external force. No parameter of this fix can be used with the *start/stop* keywords of