From 1c808e7075262ee2f99f1759cf050313540b5c9a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 1 Dec 2011 00:19:11 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7248
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
doc/compute_pair_local.html | 36 +++++++++++++++++++++++++++++-------
doc/compute_pair_local.txt | 36 +++++++++++++++++++++++++++++-------
doc/pair_gran.html | 11 +++++++++++
doc/pair_gran.txt | 11 +++++++++++
4 files changed, 80 insertions(+), 14 deletions(-)
diff --git a/doc/compute_pair_local.html b/doc/compute_pair_local.html
index 49a9d3780d..41cf2f92e9 100644
--- a/doc/compute_pair_local.html
+++ b/doc/compute_pair_local.html
@@ -21,18 +21,22 @@
<LI>zero or more keywords may be appended
-<LI>keyword = <I>dist</I> or <I>eng</I> or <I>force</I>
+<LI>keyword = <I>dist</I> or <I>eng</I> or <I>force</I> or <I>fx</I> or <I>fy</I> or <I>fz</I> or <I>fN</I>
-<PRE> <I>dist</I> = tabulate pairwise distances
- <I>eng</I> = tablutate pairwise energies
- <I>force</I> = tablutate pairwise forces
+<PRE> <I>dist</I> = pairwise distance
+ <I>eng</I> = pairwise energy
+ <I>force</I> = pairwise force
+ <I>fx</I>,<I>fy</I>,<I>fz</I> = components of pairwise force
+ <I>pN</I> = pair style specific quantities for allowed N values
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all pair/local eng
-compute 1 all pair/local dist eng force
+compute 1 all pair/local dist eng force
+compute 1 all pair/local dist eng fx fy fz
+compute 1 all pair/local dist fx fy fz p1 p2 p3
</PRE>
<P><B>Description:</B>
</P>
@@ -48,9 +52,27 @@ force cutoff distance for that interaction, as defined by the
<A HREF = "pair_style.html">pair_style</A> and <A HREF = "pair_coeff.html">pair_coeff</A>
commands.
</P>
+<P>The output <I>dist</I> is the distance bewteen the pair of atoms.
+</P>
+<P>The output <I>eng</I> is the interaction energy for the pair of atoms.
+</P>
+<P>The output <I>force</I> is the force acting between the pair of atoms,
+which is positive for a repulsive force and negative for an attractive
+force. The outputs <I>fx</I>, <I>fy</I>, and <I>fz</I> are the xyz components of
+<I>force</I> on atom I.
+</P>
+<P>A pair style may define additional pairwise quantities which can be
+accessed as <I>p1</I> to <I>pN</I>, where N is defined by the pair style. Most
+pair styles do not define any additional quantities, so N = 0. An
+example of ones that do are the <A HREF = "pair_gran.html">granular pair styles</A>
+which calculate the tangential force between two particles and return
+its components and magnitude acting on atom I for N = 1,2,3,4. See
+individual pair styles for detils.
+</P>
<P>The output <I>dist</I> will be in distance <A HREF = "units.html">units</A>. The output
-<I>eng</I> will be in energy <A HREF = "units.html">units</A>. The output <I>force</I> will
-be in force <A HREF = "units.html">units</A>.
+<I>eng</I> will be in energy <A HREF = "units.html">units</A>. The outputs <I>force</I>,
+<I>fx</I>, <I>fy</I>, and <I>fz</I> will be in force <A HREF = "units.html">units</A>. The output
+<I>pN</I> will be in whatever units the pair style defines.
</P>
<P>Note that as atoms migrate from processor to processor, there will be
no consistent ordering of the entries within the local vector or array
diff --git a/doc/compute_pair_local.txt b/doc/compute_pair_local.txt
index 7f9f0cb4e9..e7b5520aca 100644
--- a/doc/compute_pair_local.txt
+++ b/doc/compute_pair_local.txt
@@ -15,16 +15,20 @@ compute ID group-ID pair/local input1 input2 ... :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
pair/local = style name of this compute command :l
zero or more keywords may be appended :l
-keyword = {dist} or {eng} or {force} :l
- {dist} = tabulate pairwise distances
- {eng} = tablutate pairwise energies
- {force} = tablutate pairwise forces :pre
+keyword = {dist} or {eng} or {force} or {fx} or {fy} or {fz} or {fN} :l
+ {dist} = pairwise distance
+ {eng} = pairwise energy
+ {force} = pairwise force
+ {fx},{fy},{fz} = components of pairwise force
+ {pN} = pair style specific quantities for allowed N values :pre
:ule
[Examples:]
compute 1 all pair/local eng
-compute 1 all pair/local dist eng force :pre
+compute 1 all pair/local dist eng force
+compute 1 all pair/local dist eng fx fy fz
+compute 1 all pair/local dist fx fy fz p1 p2 p3 :pre
[Description:]
@@ -40,9 +44,27 @@ force cutoff distance for that interaction, as defined by the
"pair_style"_pair_style.html and "pair_coeff"_pair_coeff.html
commands.
+The output {dist} is the distance bewteen the pair of atoms.
+
+The output {eng} is the interaction energy for the pair of atoms.
+
+The output {force} is the force acting between the pair of atoms,
+which is positive for a repulsive force and negative for an attractive
+force. The outputs {fx}, {fy}, and {fz} are the xyz components of
+{force} on atom I.
+
+A pair style may define additional pairwise quantities which can be
+accessed as {p1} to {pN}, where N is defined by the pair style. Most
+pair styles do not define any additional quantities, so N = 0. An
+example of ones that do are the "granular pair styles"_pair_gran.html
+which calculate the tangential force between two particles and return
+its components and magnitude acting on atom I for N = 1,2,3,4. See
+individual pair styles for detils.
+
The output {dist} will be in distance "units"_units.html. The output
-{eng} will be in energy "units"_units.html. The output {force} will
-be in force "units"_units.html.
+{eng} will be in energy "units"_units.html. The outputs {force},
+{fx}, {fy}, and {fz} will be in force "units"_units.html. The output
+{pN} will be in whatever units the pair style defines.
Note that as atoms migrate from processor to processor, there will be
no consistent ordering of the entries within the local vector or array
diff --git a/doc/pair_gran.html b/doc/pair_gran.html
index 2c0056f522..f175e8f2ce 100644
--- a/doc/pair_gran.html
+++ b/doc/pair_gran.html
@@ -211,6 +211,17 @@ specified in an input script that reads a restart file.
<A HREF = "run_style.html">run_style respa</A> command. They do not support the
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
</P>
+<P>The single() function of these pair styles returns 0.0 for the energy
+of a pairwise interaction, since energy is not conserved in these
+dissipative potentials. It also returns only the normal component of
+the pairwise interaction force. However, the single() function also
+calculates 4 extra pairwise quantities. The first 3 are the
+components of the tangential force between particles I and J, acting
+on particle I. <I>P4</I> is the magnitude of this tangential force. These
+extra quantites can be accessed by the <A HREF = "compute_pair_local.html">compute
+pair/local</A> command, as <I>p1</I>, <I>p2</I>, <I>p3</I>,
+<I>p4</I>.
+</P>
<HR>
<P><B>Restrictions:</B> none
diff --git a/doc/pair_gran.txt b/doc/pair_gran.txt
index d495c010f0..3dfa8b3a96 100644
--- a/doc/pair_gran.txt
+++ b/doc/pair_gran.txt
@@ -197,6 +197,17 @@ These pair styles can only be used via the {pair} keyword of the
"run_style respa"_run_style.html command. They do not support the
{inner}, {middle}, {outer} keywords.
+The single() function of these pair styles returns 0.0 for the energy
+of a pairwise interaction, since energy is not conserved in these
+dissipative potentials. It also returns only the normal component of
+the pairwise interaction force. However, the single() function also
+calculates 4 extra pairwise quantities. The first 3 are the
+components of the tangential force between particles I and J, acting
+on particle I. {P4} is the magnitude of this tangential force. These
+extra quantites can be accessed by the "compute
+pair/local"_compute_pair_local.html command, as {p1}, {p2}, {p3},
+{p4}.
+
:line
[Restrictions:] none
--
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