--- trunk/src/constraints/Rattle.cpp	2005/04/15 22:04:00	507
+++ branches/development/src/constraints/Rattle.cpp	2010/07/09 23:08:25	1465
@@ -6,19 +6,10 @@
  * redistribute this software in source and binary code form, provided
  * that the following conditions are met:
  *
- * 1. Acknowledgement of the program authors must be made in any
- *    publication of scientific results based in part on use of the
- *    program.  An acceptable form of acknowledgement is citation of
- *    the article in which the program was described (Matthew
- *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
- *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
- *    Parallel Simulation Engine for Molecular Dynamics,"
- *    J. Comput. Chem. 26, pp. 252-271 (2005))
- *
- * 2. Redistributions of source code must retain the above copyright
+ * 1. Redistributions of source code must retain the above copyright
  *    notice, this list of conditions and the following disclaimer.
  *
- * 3. Redistributions in binary form must reproduce the above copyright
+ * 2. Redistributions in binary form must reproduce the above copyright
  *    notice, this list of conditions and the following disclaimer in the
  *    documentation and/or other materials provided with the
  *    distribution.
@@ -37,12 +28,21 @@
  * arising out of the use of or inability to use software, even if the
  * University of Notre Dame has been advised of the possibility of
  * such damages.
+ *
+ * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
+ * research, please cite the appropriate papers when you publish your
+ * work.  Good starting points are:
+ *                                                                      
+ * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
+ * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
+ * [4]  Vardeman & Gezelter, in progress (2009).                        
  */
  
 #include "constraints/Rattle.hpp"
 #include "primitives/Molecule.hpp"
 #include "utils/simError.h"
-namespace oopse {
+namespace OpenMD {
 
   Rattle::Rattle(SimInfo* info) : info_(info), maxConsIteration_(10), consTolerance_(1.0e-6) {
     
@@ -160,10 +160,10 @@ namespace oopse {
 
     currentSnapshot_->wrapVector(pab);
 
-    double pabsq = pab.lengthSquare();
+    RealType pabsq = pab.lengthSquare();
 
-    double rabsq = consPair->getConsDistSquare();
-    double diffsq = rabsq - pabsq;
+    RealType rabsq = consPair->getConsDistSquare();
+    RealType diffsq = rabsq - pabsq;
 
     // the original rattle code from alan tidesley
     if (fabs(diffsq) > (consTolerance_ * rabsq * 2)){
@@ -175,17 +175,17 @@ namespace oopse {
 
       currentSnapshot_->wrapVector(rab);
 
-      double rpab = dot(rab, pab);
-      double rpabsq = rpab * rpab;
+      RealType rpab = dot(rab, pab);
+      RealType rpabsq = rpab * rpab;
 
       if (rpabsq < (rabsq * -diffsq)){
 	return consFail;
       }
 
-      double rma = 1.0 / consElem1->getMass();
-      double rmb = 1.0 / consElem2->getMass();
+      RealType rma = 1.0 / consElem1->getMass();
+      RealType rmb = 1.0 / consElem2->getMass();
 
-      double gab = diffsq / (2.0 * (rma + rmb) * rpab);
+      RealType gab = diffsq / (2.0 * (rma + rmb) * rpab);
 
       Vector3d delta = rab * gab;
 
@@ -234,12 +234,12 @@ namespace oopse {
 
     currentSnapshot_->wrapVector(rab);
 
-    double rma = 1.0 / consElem1->getMass();
-    double rmb = 1.0 / consElem2->getMass();
+    RealType rma = 1.0 / consElem1->getMass();
+    RealType rmb = 1.0 / consElem2->getMass();
 
-    double rvab = dot(rab, dv);
+    RealType rvab = dot(rab, dv);
 
-    double gab = -rvab / ((rma + rmb) * consPair->getConsDistSquare());
+    RealType gab = -rvab / ((rma + rmb) * consPair->getConsDistSquare());
 
     if (fabs(gab) > consTolerance_){
       Vector3d delta = rab * gab;