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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15419 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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39
doc/html/_sources/compute_reduce.txt
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@ -28,9 +28,9 @@ Syntax
x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
c_ID = per-atom or local vector calculated by a compute with ID
c_ID[I] = Ith column of per-atom or local array calculated by a compute with ID
c_ID[I] = Ith column of per-atom or local array calculated by a compute with ID, I can include wildcard (see below)
f_ID = per-atom or local vector calculated by a fix with ID
f_ID[I] = Ith column of per-atom or local array calculated by a fix with ID
f_ID[I] = Ith column of per-atom or local array calculated by a fix with ID, I can include wildcard (see below)
v_name = per-atom vector calculated by an atom-style variable with name
* zero or more keyword/args pairs may be appended
@ -51,6 +51,7 @@ Examples
compute 1 all reduce sum c_force
compute 1 all reduce/region subbox sum c_force
compute 2 all reduce min c_press[2] f_ave v_myKE
compute 2 all reduce min c_press[*] f_ave v_myKE
compute 3 fluid reduce max c_index[1] c_index[2] c_dist replace 1 3 replace 2 3
Description
@ -91,6 +92,32 @@ component) or can be the result of a :doc:`compute <compute>` or
:doc:`fix <fix>` or the evaluation of an atom-style
:doc:`variable <variable>`.
Note that for values from a compute or fix, the bracketed index I can
be specified using a wildcard asterisk with the index to effectively
specify multiple values. This takes the form "*" or "*n" or "n*" or
"m*n". If N = the size of the vector (for *mode* = scalar) or the
number of columns in the array (for *mode* = vector), then an asterisk
with no numeric values means all indices from 1 to N. A leading
asterisk means all indices from 1 to n (inclusive). A trailing
asterisk means all indices from n to N (inclusive). A middle asterisk
means all indices from m to n (inclusive).
Using a wildcard is the same as if the individual columns of the array
had been listed one by one. E.g. these 2 compute reduce commands are
equivalent, since the :doc:`compute stress/atom <compute_stress/atom>`
command creates a per-atom array with 6 columns:
.. parsed-literal::
compute myPress all stress/atom NULL
compute 2 all reduce min myPress[*]
compute 2 all reduce min myPress[1] myPress[2] myPress[3] &
myPress[4] myPress[5] myPress[6]
----------
The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
self-explanatory. Note that other atom attributes can be used as
inputs to this fix by using the :doc:`compute property/atom <compute_property_atom>` command and then specifying
@ -103,7 +130,9 @@ per-atom or local quantities. See the individual
is appended, the vector calculated by the compute is used. If a
bracketed integer is appended, the Ith column of the array calculated
by the compute is used. Users can also write code for their own
compute styles and :doc:`add them to LAMMPS <Section_modify>`.
compute styles and :doc:`add them to LAMMPS <Section_modify>`. See the
discussion above for how I can be specified with a wildcard asterisk
to effectively specify multiple values.
If a value begins with "f_", a fix ID must follow which has been
previously defined in the input script. Fixes can generate per-atom
@ -113,7 +142,9 @@ timesteps, which must be compatible with when compute reduce
references the values, else an error results. If no bracketed integer
is appended, the vector calculated by the fix is used. If a bracketed
integer is appended, the Ith column of the array calculated by the fix
is used. Users can also write code for their own fix style and :doc:`add them to LAMMPS <Section_modify>`.
is used. Users can also write code for their own fix style and :doc:`add them to LAMMPS <Section_modify>`. See the discussion above for how
I can be specified with a wildcard asterisk to effectively specify
multiple values.
If a value begins with "v_", a variable name must follow which has
been previously defined in the input script. It must be an