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Axel Kohlmeyer 2022-11-17 23:23:29 -05:00
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doc/src/reset.rst Normal file
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.. index:: reset
reset command
=============
Syntax
""""""
.. code-block:: LAMMPS
reset sub-command keyword values ...
* sub-command = *atom_ids* or *image_flags* or *mol_ids*
* zero or more keyword/value pairs may be appended depending on sub-command
Examples
""""""""
.. code-block:: LAMMPS
reset atom_ids
reset image_flags all
reset mol_ids all
Description
"""""""""""
.. versionadded:: TBD
The *reset* command provides a number of sub-commands that reset
selected atom properties like atom IDs, molecule IDs, or image flags
according to selected algorithms. Those are often useful when the
simulated system has undergone some significant modifications like
adding or removing atoms or molecules, joining data files, changing
bonds, or diffusion. Follow the links listed below to see the
documentation for individual sub-commands.
- :doc:`reset_atom_ids`
- :doc:`reset_image_flags`
- :doc:`reset_mol_ids`
Defaults
""""""""
none

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Description
"""""""""""
.. versionchanged:: TBD
Reset atom IDs for the system, including all the global IDs stored
for bond, angle, dihedral, improper topology data. This will
create a set of IDs that are numbered contiguously from 1 to N

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Description
"""""""""""
.. versionadded:: TBD
Reset the image flags of atoms so that molecular fragments with atoms in
different periodic images retain their geometry. This avoids
inconsistent image flags resulting from resetting them all to zero.

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Description
"""""""""""
.. versionchanged:: TBD
Reset molecule IDs for a group of atoms based on current bond
connectivity. This will typically create a new set of molecule IDs
for atoms in the group. Only molecule IDs for atoms in the specified