--- trunk/src/math/ConvexHull.cpp	2009/10/21 15:48:12	1378
+++ trunk/src/math/ConvexHull.cpp	2009/11/25 20:02:06	1390
@@ -5,19 +5,10 @@
  * 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.
@@ -37,14 +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.cpp
  *
  *  Purpose: To calculate convexhull, hull volume libqhull.
  *
  *  Created by Charles F. Vardeman II on 11 Dec 2006.
  *  @author  Charles F. Vardeman II
- *  @version $Id: ConvexHull.cpp,v 1.19 2009-10-21 15:48:12 gezelter Exp $
+ *  @version $Id: ConvexHull.cpp,v 1.21 2009-11-25 20:02:01 gezelter Exp $
  *
  */
 
@@ -62,7 +62,7 @@
 #include <mpi.h>
 #endif
 
-using namespace oopse;
+using namespace OpenMD;
 
 #ifdef HAVE_QHULL
 extern "C"
@@ -77,9 +77,6 @@ extern "C"
 #include <qhull/stat.h>
 }
 
-/* Old options Qt Qu Qg QG0 FA */
-/* More old opts Qc Qi Pp*/
-
 ConvexHull::ConvexHull() : Hull(), dim_(3), options_("qhull Qt Pp") {
 }
 
@@ -126,11 +123,12 @@ void ConvexHull::computeHull(std::vector<StuntDouble*>
   int nproc = MPI::COMM_WORLD.Get_size();
   int myrank = MPI::COMM_WORLD.Get_rank();
   int localHullSites = 0;
-  int* hullSitesOnProc = new int[nproc];
-  int* coordsOnProc = new int[nproc];
-  int* displacements = new int[nproc];
-  int* vectorDisplacements = new int[nproc];
 
+  std::vector<int> hullSitesOnProc(nproc, 0);
+  std::vector<int> coordsOnProc(nproc, 0);
+  std::vector<int> displacements(nproc, 0);
+  std::vector<int> vectorDisplacements(nproc, 0);
+
   std::vector<double> coords;
   std::vector<double> vels;
   std::vector<int> indexMap;
@@ -277,13 +275,6 @@ void ConvexHull::computeHull(std::vector<StuntDouble*>
   volume_ = qh totvol;
   area_ = qh totarea;
 
-#ifdef IS_MPI
-  delete [] hullSitesOnProc;
-  delete [] coordsOnProc;
-  delete [] displacements;
-  delete [] vectorDisplacements;
-#endif
-  
   qh_freeqhull(!qh_ALL);
   qh_memfreeshort(&curlong, &totlong);
   if (curlong || totlong)
@@ -292,6 +283,10 @@ void ConvexHull::printHull(const std::string& geomFile
 }
 
 void ConvexHull::printHull(const std::string& geomFileName) {
+
+#ifdef IS_MPI
+  if (worldRank == 0)  {
+#endif
   FILE *newGeomFile;
   
   //create new .md file based on old .md file
@@ -301,5 +296,8 @@ void ConvexHull::printHull(const std::string& geomFile
     qh_printfacets(newGeomFile, qh PRINTout[i], qh facet_list, NULL, !qh_ALL);
   
   fclose(newGeomFile);
+#ifdef IS_MPI
+  }
+#endif
 }
 #endif //QHULL