From 5dff8e257752db74694fb4d76859c32b86c40ae7 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 14 May 2010 17:05:36 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4135
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_temp_partial.cpp | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp
index 03b6f948f6..6480593191 100644
--- a/src/compute_temp_partial.cpp
+++ b/src/compute_temp_partial.cpp
@@ -69,14 +69,17 @@ void ComputeTempPartial::init()
   dof_compute();
 }
 
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   DOF for a body of N atoms with S constraints (e.g. from SHAKE)
+   DOF = nper/dim (dim*N - S), where dim = dimensionality = 2 or 3
+------------------------------------------------------------------------- */
 
 void ComputeTempPartial::dof_compute()
 {
   double natoms = group->count(igroup);
   int nper = xflag+yflag+zflag;
   dof = nper * natoms;
-  dof -= extra_dof + fix_dof;
+  dof -= (1.0*nper/domain->dimension)*fix_dof + extra_dof;
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }