--- trunk/src/brains/ForceManager.cpp	2008/09/12 20:51:22	1292
+++ trunk/src/brains/ForceManager.cpp	2011/08/12 14:37:25	1610
@@ -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).                        
  */
  
 /**
@@ -50,16 +50,16 @@
 #include "brains/ForceManager.hpp"
 #include "primitives/Molecule.hpp"
 #include "UseTheForce/doForces_interface.h"
-#define __OOPSE_C
+#define __OPENMD_C
 #include "UseTheForce/DarkSide/fInteractionMap.h"
 #include "utils/simError.h"
 #include "primitives/Bond.hpp"
 #include "primitives/Bend.hpp"
 #include "primitives/Torsion.hpp"
 #include "primitives/Inversion.hpp"
-namespace oopse {
+namespace OpenMD {
 
-  void ForceManager::calcForces(bool needPotential, bool needStress) {
+  void ForceManager::calcForces() {
     
     if (!info_->isFortranInitialized()) {
       info_->update();
@@ -69,9 +69,9 @@ namespace oopse {
     
     calcShortRangeInteraction();
 
-    calcLongRangeInteraction(needPotential, needStress);
+    calcLongRangeInteraction();
 
-    postCalculation(needStress);
+    postCalculation();
     
   }
   
@@ -145,6 +145,7 @@ namespace oopse {
         RealType angle;
         bend->calcForce(angle);
         RealType currBendPot = bend->getPotential();          
+         
         bendPotential += bend->getPotential();
         std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
         if (i == bendDataSets.end()) {
@@ -222,8 +223,7 @@ namespace oopse {
     
   }
   
-  void ForceManager::calcLongRangeInteraction(bool needPotential, 
-                                              bool needStress) {
+  void ForceManager::calcLongRangeInteraction() {
     Snapshot* curSnapshot;
     DataStorage* config;
     RealType* frc;
@@ -276,8 +276,6 @@ namespace oopse {
     RealType longRangePotential[LR_POT_TYPES];
     RealType lrPot = 0.0;
     Vector3d totalDipole;
-    short int passedCalcPot = needPotential;
-    short int passedCalcStress = needStress;
     int isError = 0;
 
     for (int i=0; i<LR_POT_TYPES;i++){
@@ -293,8 +291,6 @@ namespace oopse {
 	        tau.getArrayPointer(),
                 longRangePotential, 
                 particlePot,
-		&passedCalcPot,
-                &passedCalcStress,
                 &isError );
     
     if( isError ){
@@ -306,7 +302,7 @@ namespace oopse {
     for (int i=0; i<LR_POT_TYPES;i++){
       lrPot += longRangePotential[i]; //Quick hack
     }
-    
+   
     // grab the simulation box dipole moment if specified
     if (info_->getCalcBoxDipole()){
       getAccumulatedBoxDipole(totalDipole.getArrayPointer());
@@ -323,7 +319,7 @@ namespace oopse {
   }
 
   
-  void ForceManager::postCalculation(bool needStress) {
+  void ForceManager::postCalculation() {
     SimInfo::MoleculeIterator mi;
     Molecule* mol;
     Molecule::RigidBodyIterator rbIter;
@@ -336,23 +332,17 @@ namespace oopse {
          mol = info_->nextMolecule(mi)) {
       for (rb = mol->beginRigidBody(rbIter); rb != NULL; 
            rb = mol->nextRigidBody(rbIter)) { 
-        if (needStress) {          
-          Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
-          tau += rbTau;
-        } else{
-          rb->calcForcesAndTorques();
-        }
+        Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
+        tau += rbTau;
       }
     }
-
-    if (needStress) {
+    
 #ifdef IS_MPI
-      Mat3x3d tmpTau(tau);
-      MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(), 
-                    9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
+    Mat3x3d tmpTau(tau);
+    MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(), 
+                  9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
 #endif
-      curSnapshot->statData.setTau(tau);
-    } 
+    curSnapshot->statData.setTau(tau);
   }
 
-} //end namespace oopse
+} //end namespace OpenMD