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doc/src/compute_modify.rst

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+.. index:: compute\_modify
+
+compute\_modify command
+=======================
+
+Syntax
+""""""
+
+
+.. parsed-literal::
+
+   compute_modify compute-ID keyword value ...
+
+* compute-ID = ID of the compute to modify
+* one or more keyword/value pairs may be listed
+* keyword = *extra/dof* or *extra* or *dynamic/dof* or *dynamic*
+  
+  .. parsed-literal::
+  
+       *extra/dof* value = N
+         N = # of extra degrees of freedom to subtract
+       *extra* syntax is identical to *extra/dof*\ , will be disabled at some point
+       *dynamic/dof* value = *yes* or *no*
+         yes/no = do or do not re-compute the number of degrees of freedom (DOF) contributing to the temperature
+       *dynamic* syntax is identical to *dynamic/dof*\ , will be disabled at some point
+
+
+
+Examples
+""""""""
+
+
+.. parsed-literal::
+
+   compute_modify myTemp extra/dof 0
+   compute_modify newtemp dynamic/dof yes extra/dof 600
+
+Description
+"""""""""""
+
+Modify one or more parameters of a previously defined compute.  Not
+all compute styles support all parameters.
+
+The *extra/dof* or *extra* keyword refers to how many
+degrees-of-freedom are subtracted (typically from 3N) as a normalizing
+factor in a temperature computation.  Only computes that compute a
+temperature use this option.  The default is 2 or 3 for :doc:`2d or 3d systems <dimension>` which is a correction factor for an ensemble
+of velocities with zero total linear momentum. For compute
+temp/partial, if one or more velocity components are excluded, the
+value used for *extra* is scaled accordingly. You can use a negative
+number for the *extra* parameter if you need to add
+degrees-of-freedom.  See the :doc:`compute temp/asphere <compute_temp_asphere>` command for an example.
+
+The *dynamic/dof* or *dynamic* keyword determines whether the number
+of atoms N in the compute group and their associated degrees of
+freedom are re-computed each time a temperature is computed.  Only
+compute styles that calculate a temperature use this option.  By
+default, N and their DOF are assumed to be constant.  If you are
+adding atoms or molecules to the system (see the :doc:`fix pour <fix_pour>`, :doc:`fix deposit <fix_deposit>`, and :doc:`fix gcmc <fix_gcmc>` commands) or expect atoms or molecules to be lost
+(e.g. due to exiting the simulation box or via :doc:`fix evaporate <fix_evaporate>`), then this option should be used to
+insure the temperature is correctly normalized.
+
+.. note::
+
+   The *extra* and *dynamic* keywords should not be used as they
+   are deprecated (March 2017) and will eventually be disabled.  Instead,
+   use the equivalent *extra/dof* and *dynamic/dof* keywords.
+
+Restrictions
+""""""""""""
+ none
+
+Related commands
+""""""""""""""""
+
+:doc:`compute <compute>`
+
+Default
+"""""""
+
+The option defaults are extra/dof = 2 or 3 for 2d or 3d systems and
+dynamic/dof = no.
+
+
+.. _lws: http://lammps.sandia.gov
+.. _ld: Manual.html
+.. _lc: Commands_all.html