From 8515f83a1c355a98317ae3f511552c3772d92b7a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 28 Apr 2009 19:50:15 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2777 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/variable.html | 14 ++++++++++++-- doc/variable.txt | 15 +++++++++++++-- 2 files changed, 25 insertions(+), 4 deletions(-) diff --git a/doc/variable.html b/doc/variable.html index f8cdcb104e..2a64728fc9 100644 --- a/doc/variable.html +++ b/doc/variable.html @@ -34,7 +34,10 @@ ceil(x), floor(x), round(x) group functions = count(group), mass(group), charge(group), xcm(group,dim), vcm(group,dim), fcm(group,dim), - bound(group,xmin), gyration(group) + bound(group,xmin), gyration(group), ke(group) + region functions = count(group,region), mass(group,region), charge(group,region), + xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region), + bound(group,xmin,region), gyration(group,region), ke(group,reigon) atom value = mass[N], x[N], y[N], z[N], vx[N], vy[N], vz[N], fx[N], fy[N], fz[N] atom vector = mass[], x[], y[], z[], @@ -245,7 +248,8 @@ references, fix references, and references to other variables. Number 0.2, 100, 1.0e20, -15.4, etc Thermo keywords vol, pe, ebond, etc Math operations (), -x, x+y, x-y, x*y, x/y, x^y, sqrt(x), exp(x), ln(x), log(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), ceil(x), floor(x), round(x) -Group functions count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID) +Group functions count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID) +Region functions count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR) Atom values mass[N], x[N], y[N], z[N], vx[N], vy[N], vz[N], fx[N], fy[N], fz[N] Atom vectors mass[], x[], y[], z[], vx[], vy[], vz[], fx[], fy[], fz[] Compute references c_ID, c_ID[2], c_ID[N], c_ID[N][2], c_ID[], c_ID[][2] @@ -302,6 +306,12 @@ coordinate for all atoms in the group. Gyration() computes the radius-of-gyration of the group of atoms. See the fix gyration command for a definition of the formula.

+

Region functions are exactly the same as group functions with an +extra argument which is the region ID. The function is computed +for all atoms that are in both the group and the region. If the +group is "all", then the only criteria for atom inclusion is +that it be in the region. +

Atom values take a single integer argument from 1-N, which is the desired atom-ID, e.g. x[243]., which means use the x coordinate of the atom with ID=243. diff --git a/doc/variable.txt b/doc/variable.txt index e769b9638d..eb14ae0214 100644 --- a/doc/variable.txt +++ b/doc/variable.txt @@ -29,7 +29,10 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {eq ceil(x), floor(x), round(x) group functions = count(group), mass(group), charge(group), xcm(group,dim), vcm(group,dim), fcm(group,dim), - bound(group,xmin), gyration(group) + bound(group,xmin), gyration(group), ke(group) + region functions = count(group,region), mass(group,region), charge(group,region), + xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region), + bound(group,xmin,region), gyration(group,region), ke(group,reigon) atom value = mass\[N\], x\[N\], y\[N\], z\[N\], vx\[N\], vy\[N\], vz\[N\], fx\[N\], fy\[N\], fz\[N\] atom vector = mass\[\], x\[\], y\[\], z\[\], @@ -239,7 +242,9 @@ Number: 0.2, 100, 1.0e20, -15.4, etc Thermo keywords: vol, pe, ebond, etc Math operations: (), -x, x+y, x-y, x*y, x/y, x^y, sqrt(x), exp(x), ln(x), log(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), ceil(x), floor(x), round(x) Group functions: count(ID), mass(ID), charge(ID), xcm(ID,dim), \ - vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID) + vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID) +Region functions: count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), \ + vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR) Atom values: mass\[N\], x\[N\], y\[N\], z\[N\], \ vx\[N\], vy\[N\], vz\[N\], fx\[N\], fy\[N\], fz\[N\] Atom vectors: mass\[\], x\[\], y\[\], z\[\], \ @@ -297,6 +302,12 @@ coordinate for all atoms in the group. Gyration() computes the radius-of-gyration of the group of atoms. See the "fix gyration"_fix_gyration.html command for a definition of the formula. +Region functions are exactly the same as group functions with an +extra argument which is the region ID. The function is computed +for all atoms that are in both the group and the region. If the +group is "all", then the only criteria for atom inclusion is +that it be in the region. + Atom values take a single integer argument from 1-N, which is the desired atom-ID, e.g. x\[243\]., which means use the x coordinate of the atom with ID=243.