--- trunk/src/brains/ForceManager.hpp	2005/04/15 22:04:00	507
+++ trunk/src/brains/ForceManager.hpp	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).                        
  */
  
 /**
@@ -51,16 +51,18 @@
 #define BRAINS_FORCEMANAGER_HPP
 
 #include "brains/SimInfo.hpp"
-
-namespace oopse {
-
+#include "primitives/Molecule.hpp"
+namespace OpenMD {
   /**
    * @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
-   * ForceManager is responsible for calculating the short range interactions (c++) and
-   * long range interactions(fortran). If fortran side is not setup before the force calculation,
-   * call SimInfo's update function to settle it down. 
-   * @note the reason we delay fortran side's setup is that some applications (Dump2XYZ etc.) 
-   * may not need force calculation, why bother? 
+   * ForceManager is responsible for calculating the short range
+   * interactions (C++) and long range interactions (Fortran). If the
+   * Fortran side is not set up before the force calculation, call
+   * SimInfo's update function to settle it down.
+   *
+   * @note the reason we delay fortran side's setup is that some
+   * applications (Dump2XYZ etc.) may not need force calculation, so why
+   * bother?
    */
   class ForceManager {
 
@@ -69,8 +71,8 @@ namespace oopse {
         
     virtual ~ForceManager() {}
 
-    //public virtual function should be avoided
-    /**@todo need refactory */
+    // public virtual functions should be avoided
+    /**@todo needs refactoring */
     virtual void calcForces(bool needPotential, bool needStress);
 
     virtual void init() {}
@@ -82,11 +84,16 @@ namespace oopse {
 
     virtual void calcLongRangeInteraction(bool needPotential, bool needStress);
 
-    virtual void postCalculation();
+    virtual void postCalculation(bool needStress);
  
     SimInfo * info_;        
 
+    std::map<Bend*, BendDataSet> bendDataSets;
+    std::map<Torsion*, TorsionDataSet> torsionDataSets;
+    std::map<Inversion*, InversionDataSet> inversionDataSets;
+    Mat3x3d tau;
+    
   };
 
-} //end namespace oopse
+} //end namespace OpenMD
 #endif //BRAINS_FORCEMANAGER_HPP