From 42f18bf06b2a246223bd39c9ff8f10f3eb63e211 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 30 Jun 2009 15:38:31 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2916
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_heat.cpp | 9 ++++++++-
 src/fix_heat.h   | 2 ++
 2 files changed, 10 insertions(+), 1 deletion(-)

diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp
index a253ea618e..dfe1a356a1 100644
--- a/src/fix_heat.cpp
+++ b/src/fix_heat.cpp
@@ -76,7 +76,7 @@ void FixHeat::end_of_step()
   double vcmsq = vcm[0]*vcm[0] + vcm[1]*vcm[1] + vcm[2]*vcm[2];
   double escale = (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal);
   if (escale < 0.0) error->all("Fix heat kinetic energy went negative");
-  double r = sqrt(escale);
+  r = sqrt(escale);
 
   vsub[0] = (r-1.0) * vcm[0];
   vsub[1] = (r-1.0) * vcm[1];
@@ -89,3 +89,10 @@ void FixHeat::end_of_step()
       v[i][2] = r*v[i][2] - vsub[2];
     }
 }
+
+/* ---------------------------------------------------------------------- */
+
+double FixHeat::compute_scalar()
+{
+  return r;
+}
diff --git a/src/fix_heat.h b/src/fix_heat.h
index f05e3f3bdc..f012605bea 100644
--- a/src/fix_heat.h
+++ b/src/fix_heat.h
@@ -24,10 +24,12 @@ class FixHeat : public Fix {
   int setmask();
   void init();
   void end_of_step();
+  double compute_scalar();
 
  private:
   double heat;
   double masstotal;
+  double r;
 };
 
 }