574e4067dc
This is the first step for moving the documentation format from *.txt to the *.rst format. In the last years we've been automatically converting txt files from Steve's markup into RST to generate the documentation pages via Sphinx. The decision has now been made to fully migrate to RST and avoid the conversion in the future. This will enable us to fully use RST and Sphinx to improve the documentation. For the intermediate period, while there are still pending PRs with documentation changes, we will keep both source files and update the RST files accordingly.
63 lines
4.1 KiB
ReStructuredText
63 lines
4.1 KiB
ReStructuredText
Compute styles
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==============
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Classes that compute scalar and vector quantities like temperature
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and the pressure tensor, as well as classes that compute per-atom
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quantities like kinetic energy and the centro-symmetry parameter
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are derived from the Compute class. New styles can be created
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to add new calculations to LAMMPS.
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Compute\_temp.cpp is a simple example of computing a scalar
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temperature. Compute\_ke\_atom.cpp is a simple example of computing
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per-atom kinetic energy.
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Here is a brief description of methods you define in your new derived
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class. See compute.h for details.
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+-----------------------+------------------------------------------------------------------+
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| init | perform one time setup (required) |
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+-----------------------+------------------------------------------------------------------+
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| init\_list | neighbor list setup, if needed (optional) |
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+-----------------------+------------------------------------------------------------------+
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| compute\_scalar | compute a scalar quantity (optional) |
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+-----------------------+------------------------------------------------------------------+
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| compute\_vector | compute a vector of quantities (optional) |
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+-----------------------+------------------------------------------------------------------+
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| compute\_peratom | compute one or more quantities per atom (optional) |
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+-----------------------+------------------------------------------------------------------+
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| compute\_local | compute one or more quantities per processor (optional) |
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+-----------------------+------------------------------------------------------------------+
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| pack\_comm | pack a buffer with items to communicate (optional) |
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+-----------------------+------------------------------------------------------------------+
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| unpack\_comm | unpack the buffer (optional) |
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+-----------------------+------------------------------------------------------------------+
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| pack\_reverse | pack a buffer with items to reverse communicate (optional) |
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+-----------------------+------------------------------------------------------------------+
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| unpack\_reverse | unpack the buffer (optional) |
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+-----------------------+------------------------------------------------------------------+
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| remove\_bias | remove velocity bias from one atom (optional) |
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+-----------------------+------------------------------------------------------------------+
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| remove\_bias\_all | remove velocity bias from all atoms in group (optional) |
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+-----------------------+------------------------------------------------------------------+
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| restore\_bias | restore velocity bias for one atom after remove\_bias (optional) |
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+-----------------------+------------------------------------------------------------------+
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| restore\_bias\_all | same as before, but for all atoms in group (optional) |
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+-----------------------+------------------------------------------------------------------+
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| pair\_tally\_callback | callback function for *tally*\ -style computes (optional). |
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+-----------------------+------------------------------------------------------------------+
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| memory\_usage | tally memory usage (optional) |
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+-----------------------+------------------------------------------------------------------+
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Tally-style computes are a special case, as their computation is done
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in two stages: the callback function is registered with the pair style
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and then called from the Pair::ev\_tally() function, which is called for
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each pair after force and energy has been computed for this pair. Then
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the tallied values are retrieved with the standard compute\_scalar or
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compute\_vector or compute\_peratom methods. The USER-TALLY package
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provides *examples*\ \_compute\_tally.html for utilizing this mechanism.
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Commands_all.html
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