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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15352 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-07-22 22:46:14 +00:00
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18
doc/html/_sources/compute_improper_local.txt
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@ -8,12 +8,12 @@ Syntax
.. parsed-literal::
compute ID group-ID improper/local input1 input2 ...
compute ID group-ID improper/local value1 value2 ...
* ID, group-ID are documented in :doc:`compute <compute>` command
* improper/local = style name of this compute command
* one or more keywords may be appended
* keyword = *chi*
* one or more values may be appended
* value = *chi*
.. parsed-literal::
*chi* = tabulate improper angles
@ -35,6 +35,10 @@ interactions. The number of datums generated, aggregated across all
processors, equals the number of impropers in the system, modified by
the group parameter as explained below.
The value *chi* is the improper angle, as defined in the doc pages for
the individual improper styles listed on
:doc:`improper_style <improper_style>` doc page.
The local data stored by this command is generated by looping over all
the atoms owned on a processor and their impropers. An improper will
only be included if all 4 atoms in the improper are in the specified
@ -49,6 +53,14 @@ For example, improper output from the :doc:`compute property/local <compute_prop
with data from this command and output by the :doc:`dump local <dump>`
command in a consistent way.
Here is an example of how to do this:
.. parsed-literal::
compute 1 all property/local itype iatom1 iatom2 iatom3 iatom4
compute 2 all improper/local chi
dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_1[4] c_1[5] c_2[1]
**Output info:**
This compute calculates a local vector or local array depending on the