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improve expanded fix external docs

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This commit is contained in:
Axel Kohlmeyer
2024-11-27 01:55:11 -05:00
parent ef4b070e6f
commit 7c87874f5e
1 changed files with 12 additions and 10 deletions
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22
doc/src/fix_external.rst
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@ -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 <fix_ave_time>` or in
:doc:`equal-style variables <variable>` or for
:doc:`custom thermo output <thermo_style>`.
@ -176,13 +176,15 @@ setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
This fix computes a global scalar, a global vector, and a per-atom array
which can be accessed by various :doc:`output commands <Howto_output>`.
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()
<lammps_fix_external_set_vector>` and
:cpp:func:`lammps_fix_external_set_vector_length()
<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() <lammps_fix_external_set_vector>`
and :cpp:func:`lammps_fix_external_set_vector_length()
<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