From fc5803188fb478cdb280fc99a2e45151d7585bf5 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 15 Nov 2023 09:29:04 -0700 Subject: [PATCH] doc page for write_data --- doc/src/write_data.rst | 28 ++++++++++++++++++++++++---- 1 file changed, 24 insertions(+), 4 deletions(-) diff --git a/doc/src/write_data.rst b/doc/src/write_data.rst index c598ebe481..e083f834b8 100644 --- a/doc/src/write_data.rst +++ b/doc/src/write_data.rst @@ -19,6 +19,7 @@ Syntax *nocoeff* = do not write out force field info *nofix* = do not write out extra sections read by fixes *nolabelmap* = do not write out type labels + *triclinic/general = write data file in general triclinic format *types* value = *numeric* or *labels* *pair* value = *ii* or *ij* *ii* = write one line of pair coefficient info per atom type @@ -31,6 +32,7 @@ Examples write_data data.polymer write_data data.* + write_data data.solid triclinic/general Description """"""""""" @@ -85,10 +87,11 @@ using the :doc:`-r command-line switch `. :doc:`fixes ` are stored. :doc:`Binary restart files ` store more information. -Bond interactions (angle, etc) that have been turned off by the :doc:`fix shake ` or :doc:`delete_bonds ` command will -be written to a data file as if they are turned on. This means they -will need to be turned off again in a new run after the data file is -read. +Bond interactions (angle, etc) that have been turned off by the +:doc:`fix shake ` or :doc:`delete_bonds ` +command will be written to a data file as if they are turned on. This +means they will need to be turned off again in a new run after the +data file is read. Bonds that are broken (e.g. by a bond-breaking potential) are not written to the data file. Thus these bonds will not exist when the @@ -122,6 +125,23 @@ not written to the data file. By default, they are written if they exist. A type label must be defined for every numeric type (within a given type-kind) to be written to the data file. +Use of the *triclinic/general* keyword will output a data file which +specifies a general triclinic simulation box as well as per-atom +quantities consistent with the general triclinic box. The latter +means that per-atom vectors, such as velocities and dipole moments +will be oriented conistent with the 3d rotation implied by the general +triclinic box (relative to the associated restricted triclinic box). + +This option can only be requested if the simulation box was initially +defined to be general triclinic. If if was and the +*triclinic/general* keyword is not used, then the data file will +specify a restricted triclinic box, since that is the internal format +LAMMPS uses for both general and restricited triclinic simulations. +See the :doc:`Howto triclinic ` doc page for more +explanation of how general triclinic simulation boxes are supported by +LAMMPS. And see the :doc:`read_data ` doc page for details +of how the format is altered for general triclinic data files. + The *types* keyword determines how atom types, bond types, angle types, etc are written into these data file sections: Atoms, Bonds, Angles, etc. The default is the *numeric* setting, even if type label