From 1fd2673563244bd9adf9807ea0ca44a12ba5635f Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 18 Oct 2010 17:42:05 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5063 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_commands.html | 16 +++---- doc/Section_commands.txt | 1 + doc/compute.html | 1 + doc/compute.txt | 1 + doc/compute_pair.html | 69 ++++++++++++++++++++++++++++++ doc/compute_pair.txt | 64 +++++++++++++++++++++++++++ doc/compute_property_molecule.html | 8 ++-- doc/compute_property_molecule.txt | 7 ++- 8 files changed, 154 insertions(+), 13 deletions(-) create mode 100644 doc/compute_pair.html create mode 100644 doc/compute_pair.txt diff --git a/doc/Section_commands.html b/doc/Section_commands.html index 222150c8ac..d44ef01be3 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -352,14 +352,14 @@ of each style or click on the style itself for a full description: each style or click on the style itself for a full description:

- - - - - - - - + + + + + + +
angle/localbond/localcentro/atomcna/atomcomcom/molecule
coord/atomdamage/atomdihedral/localdisplace/atomerotate/asphereerotate/sphere
event/displacegroup/groupgyrationgyration/moleculeheat/fluximproper/local
keke/atommsdmsd/moleculepairpair/local
pepe/atompressureproperty/atomproperty/localproperty/molecule
rdfreducereduce/regionstress/atomtemptemp/asphere
temp/comtemp/deformtemp/partialtemp/profiletemp/ramptemp/region
temp/sphere +
angle/localatom/moleculebond/localcentro/atomcna/atomcom
com/moleculecoord/atomdamage/atomdihedral/localdisplace/atomerotate/asphere
erotate/sphereevent/displacegroup/groupgyrationgyration/moleculeheat/flux
improper/localkeke/atommsdmsd/moleculepair
pair/localpepe/atompressureproperty/atomproperty/local
property/moleculerdfreducereduce/regionstress/atomtemp
temp/aspheretemp/comtemp/deformtemp/partialtemp/profiletemp/ramp
temp/regiontemp/sphere

These are compute styles contributed by users, which can be used if diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index 97dc3b5ea3..0004339cc0 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -486,6 +486,7 @@ See the "compute"_compute.html command for one-line descriptions of each style or click on the style itself for a full description: "angle/local"_compute_angle_local.html, +"atom/molecule"_compute_atom_molecule.html, "bond/local"_compute_bond_local.html, "centro/atom"_compute_centro_atom.html, "cna/atom"_compute_cna_atom.html, diff --git a/doc/compute.html b/doc/compute.html index 581e85479b..2e2d5c5b56 100644 --- a/doc/compute.html +++ b/doc/compute.html @@ -168,6 +168,7 @@ and what it does. Here is an alphabetic list of compute styles available in LAMMPS:

@@ -48,6 +48,8 @@ per-molecule datums. Thus this attribute can be used to produce molecule IDs as labels for those datums when they are output to a file, e.g. by the fix ave/time command.

+

The count attribute is the number of atoms in the molecule. +

Output info:

This compute calculates a global vector or global array depending on diff --git a/doc/compute_property_molecule.txt b/doc/compute_property_molecule.txt index 28f129221b..eb1972bd85 100644 --- a/doc/compute_property_molecule.txt +++ b/doc/compute_property_molecule.txt @@ -15,8 +15,9 @@ compute ID group-ID property/molecule input1 input2 ... :pre ID, group-ID are documented in "compute"_compute.html command :ulb,l property/molecule = style name of this compute command :l input = one or more attributes :l - possible attributes = mol :pre - mol = molecule ID :pre + possible attributes = mol count + mol = molecule ID + count = # of atoms in molecule :pre :ule [Examples:] @@ -40,6 +41,8 @@ per-molecule datums. Thus this attribute can be used to produce molecule IDs as labels for those datums when they are output to a file, e.g. by the "fix ave/time"_fix_ave_time.html command. +The {count} attribute is the number of atoms in the molecule. + [Output info:] This compute calculates a global vector or global array depending on