From 5e6ed7be1f70fcdd4e0b91dc9a17da7cc5795c77 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 7 Jun 2013 16:05:02 +0000
Subject: [PATCH] Updated FixLangevinEff

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10048 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/USER-EFF/fix_langevin_eff.cpp | 20 ++++++++++++++------
 src/USER-EFF/fix_langevin_eff.h   |  1 +
 src/fix_langevin.h                |  2 +-
 3 files changed, 16 insertions(+), 7 deletions(-)

diff --git a/src/USER-EFF/fix_langevin_eff.cpp b/src/USER-EFF/fix_langevin_eff.cpp
index 8e90f1995f..168b3b2ba1 100644
--- a/src/USER-EFF/fix_langevin_eff.cpp
+++ b/src/USER-EFF/fix_langevin_eff.cpp
@@ -63,6 +63,14 @@ FixLangevinEff::~FixLangevinEff()
 
 /* ---------------------------------------------------------------------- */
 
+void FixLangevinEff::post_force(int vflag)
+{
+  if (tallyflag) post_force_tally();
+  else post_force_no_tally();
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixLangevinEff::post_force_no_tally()
 {
   double gamma1,gamma2,t_target;
@@ -159,7 +167,7 @@ void FixLangevinEff::post_force_no_tally()
   // extra dof from electron size
   double gfactor3=(double) (dof+nelectrons)/dofnuclei;
 
-  if (which == NOBIAS) {
+  if (tbiasflag == NOBIAS) {
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
         if (tstyle == ATOM) tsqrt = sqrt(tforce[i]);
@@ -181,7 +189,7 @@ void FixLangevinEff::post_force_no_tally()
         }
       }
     }
-  } else if (which == BIAS) {
+  } else if (tbiasflag == BIAS) {
     temperature->compute_scalar();
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
@@ -333,7 +341,7 @@ void FixLangevinEff::post_force_tally()
   // extra dof from electron size
   double gfactor3=(double) (dof+nelectrons)/dofnuclei;
 
-  if (which == NOBIAS) {
+  if (tbiasflag == NOBIAS) {
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
         if (tstyle == ATOM) tsqrt = sqrt(tforce[i]);
@@ -351,7 +359,7 @@ void FixLangevinEff::post_force_tally()
         }
       }
     }
-  } else if (which == BIAS) {
+  } else if (tbiasflag == BIAS) {
     temperature->compute_scalar();
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
@@ -385,7 +393,7 @@ void FixLangevinEff::post_force_tally()
 
 void FixLangevinEff::end_of_step()
 {
-  if (!tally) return;
+  if (!tallyflag) return;
 
   double **v = atom->v;
   int *mask = atom->mask;
@@ -407,7 +415,7 @@ void FixLangevinEff::end_of_step()
 
 double FixLangevinEff::compute_scalar()
 {
-  if (!tally || flangevin == NULL || erforcelangevin == NULL) return 0.0;
+  if (!tallyflag || flangevin == NULL || erforcelangevin == NULL) return 0.0;
 
   // capture the very first energy transfer to thermal reservoir
 
diff --git a/src/USER-EFF/fix_langevin_eff.h b/src/USER-EFF/fix_langevin_eff.h
index 81d8312916..10c7c687ed 100644
--- a/src/USER-EFF/fix_langevin_eff.h
+++ b/src/USER-EFF/fix_langevin_eff.h
@@ -30,6 +30,7 @@ class FixLangevinEff : public FixLangevin {
   ~FixLangevinEff();
   void end_of_step();
   double compute_scalar();
+  void post_force(int);
 
  private:
   double *erforcelangevin;
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 209c66ff31..c20cc2dcd0 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -31,7 +31,7 @@ class FixLangevin : public Fix {
   int setmask();
   void init();
   void setup(int);
-  void post_force(int);
+  virtual void post_force(int);
   void post_force_respa(int, int, int);
   virtual void end_of_step();
   void reset_target(double);