--- trunk/src/math/ConvexHull.hpp	2008/10/20 19:36:32	1307
+++ branches/development/src/math/ConvexHull.hpp	2010/07/09 23:08:25	1465
@@ -1,23 +1,14 @@
-/* Copyright (c) 2008 The University of Notre Dame. All Rights Reserved.
+/* Copyright (c) 2008, 2009 The University of Notre Dame. All Rights Reserved.
  *
  * The University of Notre Dame grants you ("Licensee") a
  * non-exclusive, royalty free, license to use, modify and
  * 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.
@@ -37,14 +28,23 @@
  * 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).                        
  *
+ *
  *  ConvexHull.hpp
  *
  *  Purpose: To calculate convexhull, hull volume using the QuickHull algorithm provided by QHull.
  *
  *  Created by Charles F. Vardeman II on 11 Dec 2006.
  *  @author  Charles F. Vardeman II
- *  @version $Id: ConvexHull.hpp,v 1.14 2008-10-20 19:36:32 chuckv Exp $
+ *  @version $Id$
  *
  */
 
@@ -59,66 +59,34 @@
 #include <cassert>
 #include <vector>
 #include <string>
-extern "C"
-{
-#if defined(HAVE_QHULL)
-#include <qhull/qhull.h>
-#include <qhull/mem.h>
-#include <qhull/qset.h>
-#include <qhull/geom.h>
-#include <qhull/merge.h>
-#include <qhull/poly.h>
-#include <qhull/io.h>
-#include <qhull/stat.h>
-#endif
-}
-#ifdef IS_MPI
-#include <mpi.h>
-#endif
 
 
-namespace oopse {
+namespace OpenMD {
   class ConvexHull : public Hull {
   public:
-    ConvexHull();
 
+    ConvexHull();    
     virtual ~ConvexHull(){};
-    void computeHull(std::vector<StuntDouble*> bodydoubles);
-    RealType getArea(){return area_;} //Total area of Hull
-    int getNs(){return Ns_;}  //Number of Surface Atoms
-    RealType getVolume(){return volume_;} //Total Volume inclosed by Hull
-    std::vector< StuntDouble* > getSurfaceAtoms(){return surfaceSDs_;} //Returns a list of surface atoms
-    std::vector<Triangle* > getMesh(){return Triangles_;}
-    int getNMeshElements() {return nTriangles_;}
-    void printHull(const std::string& geomFileName);
-  protected:
-    double volume_;
-    double area_;
-    int dim_;
-    int Ns_;
-    int nTriangles_;
-    std::vector<StuntDouble*> surfaceSDs_;
-    const std::string options_;
 
-    private:
-    std::vector<Triangle*> Triangles_;
+    void computeHull( std::vector<StuntDouble*> bodydoubles );
 
-#ifdef IS_MPI
-    int* NstoProc_;
-    int* displs_;
-    int Nsglobal_;
-    int nproc_;
-    int myrank_;
-    struct surfacePt_{
-	double x,y,z;
-    };
+    /* Total area of Hull*/
+    RealType getArea(){return area_;}
 
-    MPI::Datatype surfacePtType;
-    std::vector<surfacePt_> surfacePtsLocal_;
-    std::vector<surfacePt_> surfacePtsGlobal_;
-#endif 
+    /* Total Volume enclosed by Hull */
+    RealType getVolume(){ return volume_; } 
 
+    std::vector<Triangle> getMesh(){return Triangles_;}
+    void printHull(const std::string& geomFileName);
+
+  protected:
+    RealType volume_;
+    RealType area_;
+    int dim_;
+    const std::string options_;
+    
+  private:
+    std::vector<Triangle> Triangles_;
   };
 }
-
 #endif /*MATH_CONVEXHULL_HPP_*/