--- trunk/src/integrators/NVE.cpp	2005/04/15 22:04:00	507
+++ trunk/src/integrators/NVE.cpp	2009/11/25 20:02:06	1390
@@ -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.
@@ -37,6 +28,15 @@
  * 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).                        
  */
  
 /**
@@ -49,9 +49,9 @@
 
 #include "integrators/NVE.hpp"
 #include "primitives/Molecule.hpp"
-#include "utils/OOPSEConstant.hpp"
+#include "utils/PhysicalConstants.hpp"
 
-namespace oopse {
+namespace OpenMD {
 
 
   NVE::NVE(SimInfo* info) : VelocityVerletIntegrator(info){
@@ -68,7 +68,7 @@ namespace oopse {
     Vector3d frc;
     Vector3d Tb;
     Vector3d ji;
-    double mass;
+    RealType mass;
     
     for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
       for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
@@ -80,7 +80,7 @@ namespace oopse {
 	mass = integrableObject->getMass();
                 
 	// velocity half step
-	vel += (dt2 /mass * OOPSEConstant::energyConvert) * frc;
+	vel += (dt2 /mass * PhysicalConstants::energyConvert) * frc;
 
 	// position whole step
 	pos += dt * vel;
@@ -98,7 +98,7 @@ namespace oopse {
 
 	  ji = integrableObject->getJ();
 
-	  ji += (dt2  * OOPSEConstant::energyConvert) * Tb;
+	  ji += (dt2  * PhysicalConstants::energyConvert) * Tb;
 
 	  rotAlgo->rotate(integrableObject, ji, dt);
 
@@ -122,7 +122,7 @@ namespace oopse {
     Vector3d frc;
     Vector3d Tb;
     Vector3d ji;
-    double mass;
+    RealType mass;
     
     for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
       for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
@@ -133,7 +133,7 @@ namespace oopse {
 	mass = integrableObject->getMass();
                 
 	// velocity half step
-	vel += (dt2 /mass * OOPSEConstant::energyConvert) * frc;
+	vel += (dt2 /mass * PhysicalConstants::energyConvert) * frc;
                 
 	integrableObject->setVel(vel);
 
@@ -147,7 +147,7 @@ namespace oopse {
 
 	  ji = integrableObject->getJ();
 
-	  ji += (dt2  * OOPSEConstant::energyConvert) * Tb;
+	  ji += (dt2  * PhysicalConstants::energyConvert) * Tb;
 
 	  integrableObject->setJ(ji);
 	}
@@ -162,8 +162,8 @@ namespace oopse {
   }
 
 
-  double NVE::calcConservedQuantity() {
-    return thermo.getTotalE();
+  RealType NVE::calcConservedQuantity() {
+    return thermo.getTotalE() ;
   }
 
-} //end namespace oopse
+} //end namespace OpenMD