From a990ae69be42fc5acb30c93cdcb3c391f19ae5fc Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 29 Apr 2011 16:28:42 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6035
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_langevin.cpp  | 26 +++++++++++++-------------
 src/fix_rigid_nve.cpp | 18 +++++++++++-------
 2 files changed, 24 insertions(+), 20 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 0d233126ef..2f4308e386 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -82,7 +82,19 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
 
   int iarg = 7;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"scale") == 0) {
+    if (strcmp(arg[iarg],"angmom") == 0) {
+      if (iarg+2 > narg) error->all("Illegal fix langevin command");
+      if (strcmp(arg[iarg+1],"no") == 0) aflag = 0;
+      else if (strcmp(arg[iarg+1],"yes") == 0) aflag = 1;
+      else error->all("Illegal fix langevin command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"omega") == 0) {
+      if (iarg+2 > narg) error->all("Illegal fix langevin command");
+      if (strcmp(arg[iarg+1],"no") == 0) oflag = 0;
+      else if (strcmp(arg[iarg+1],"yes") == 0) oflag = 1;
+      else error->all("Illegal fix langevin command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"scale") == 0) {
       if (iarg+3 > narg) error->all("Illegal fix langevin command");
       int itype = atoi(arg[iarg+1]);
       double scale = atof(arg[iarg+2]);
@@ -102,18 +114,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
       else if (strcmp(arg[iarg+1],"yes") == 0) zeroflag = 1;
       else error->all("Illegal fix langevin command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"omega") == 0) {
-      if (iarg+2 > narg) error->all("Illegal fix langevin command");
-      if (strcmp(arg[iarg+1],"no") == 0) oflag = 0;
-      else if (strcmp(arg[iarg+1],"yes") == 0) oflag = 1;
-      else error->all("Illegal fix langevin command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"angmom") == 0) {
-      if (iarg+2 > narg) error->all("Illegal fix langevin command");
-      if (strcmp(arg[iarg+1],"no") == 0) aflag = 0;
-      else if (strcmp(arg[iarg+1],"yes") == 0) aflag = 1;
-      else error->all("Illegal fix langevin command");
-      iarg += 2;
     } else error->all("Illegal fix langevin command");
   }
 
diff --git a/src/fix_rigid_nve.cpp b/src/fix_rigid_nve.cpp
index ccd908e8f8..abdb258a75 100644
--- a/src/fix_rigid_nve.cpp
+++ b/src/fix_rigid_nve.cpp
@@ -223,16 +223,20 @@ void FixRigidNVE::final_integrate()
 
   MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world);
   
+  // update vcm and angmom
+  // include Langevin thermostat forces
+  // fflag,tflag = 0 for some dimensions in 2d
+
   double mbody[3],tbody[3],fquat[4];
   double dtf2 = dtf * 2.0;
-  
+
   for (ibody = 0; ibody < nbody; ibody++) {
-    fcm[ibody][0] = all[ibody][0];
-    fcm[ibody][1] = all[ibody][1];
-    fcm[ibody][2] = all[ibody][2];
-    torque[ibody][0] = all[ibody][3];
-    torque[ibody][1] = all[ibody][4];
-    torque[ibody][2] = all[ibody][5];
+    fcm[ibody][0] = all[ibody][0] + langextra[ibody][0];
+    fcm[ibody][1] = all[ibody][1] + langextra[ibody][1];
+    fcm[ibody][2] = all[ibody][2] + langextra[ibody][2];
+    torque[ibody][0] = all[ibody][3] + langextra[ibody][3];
+    torque[ibody][1] = all[ibody][4] + langextra[ibody][4];
+    torque[ibody][2] = all[ibody][5] + langextra[ibody][5];
 
     // update vcm by 1/2 step