--- trunk/src/math/ParallelRandNumGen.cpp	2005/04/15 22:04:00	507
+++ branches/development/src/math/ParallelRandNumGen.cpp	2012/09/13 14:10:11	1798
@@ -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.
@@ -37,23 +28,35 @@
  * 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
+ * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
 
 #include "math/ParallelRandNumGen.hpp"
 #ifdef IS_MPI
 #include <mpi.h>
+#endif
 
-namespace oopse {
+namespace OpenMD {
 
-
-
   int ParallelRandNumGen::nCreatedRNG_ = 0;
 
-  ParallelRandNumGen::ParallelRandNumGen( const uint32& oneSeed) {
+  ParallelRandNumGen::ParallelRandNumGen(const uint32& oneSeed) {
 
+    unsigned long seed = oneSeed;
+
+#ifdef IS_MPI
     const int masterNode = 0;
-    int seed = oneSeed;
-    MPI_Bcast(&seed, 1, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); 
+    MPI::COMM_WORLD.Bcast(&seed, 1, MPI::UNSIGNED_LONG, masterNode); 
+#endif
 
     if (seed != oneSeed) {
       sprintf(painCave.errMsg,
@@ -63,65 +66,83 @@ namespace oopse {
     }
 
     int nProcessors;
-    MPI_Comm_size(MPI_COMM_WORLD, &nProcessors);
-    MPI_Comm_rank( MPI_COMM_WORLD, &myRank_);
-    //In order to generate independent random number stream, the actual seed used by random 
-    //number generator is the seed passed to the constructor plus the number of random number
-    //generators which are already created.     
-    int newSeed = oneSeed + nCreatedRNG_;
+#ifdef IS_MPI
+    nProcessors = MPI::COMM_WORLD.Get_size();
+    myRank_ = MPI::COMM_WORLD.Get_rank();
+#else
+    nProcessors = 1;
+    myRank_ = 0;
+#endif
+    //In order to generate independent random number stream, the
+    //actual seed used by random number generator is the seed passed
+    //to the constructor plus the number of random number generators
+    //which are already created.
+    unsigned long newSeed = oneSeed + nCreatedRNG_;
     mtRand_ = new MTRand(newSeed, nProcessors, myRank_);
-
+    
     ++nCreatedRNG_;
   }
 
   ParallelRandNumGen::ParallelRandNumGen() {
 
     std::vector<uint32> bigSeed;
-    const int masterNode = 0;
     int nProcessors;
-    MPI_Comm_size(MPI_COMM_WORLD, &nProcessors);
-    MPI_Comm_rank( MPI_COMM_WORLD, &myRank_);
+#ifdef IS_MPI
+    nProcessors = MPI::COMM_WORLD.Get_size();
+    myRank_ = MPI::COMM_WORLD.Get_rank();
+#else
+    nProcessors = 1;
+    myRank_ = 0;
+#endif
     mtRand_ = new MTRand(nProcessors, myRank_);
 
-    seed();       /** @todo calling virtual function in constructor is not a good design */
+    seed();       /** @todo calling virtual function in constructor is
+                      not a good design */
   }
 
 
   void ParallelRandNumGen::seed( const uint32 oneSeed ) {
 
+    unsigned long seed = oneSeed;
+#ifdef IS_MPI
     const int masterNode = 0;
-    int seed = oneSeed;
-    MPI_Bcast(&seed, 1, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); 
-
+    MPI::COMM_WORLD.Bcast(&seed, 1, MPI::UNSIGNED_LONG, masterNode); 
+#endif
     if (seed != oneSeed) {
       sprintf(painCave.errMsg,
 	      "Using different seed to initialize ParallelRandNumGen.\n");
       painCave.isFatal = 1;;
       simError();
     }
-
-    int newSeed = oneSeed +nCreatedRNG_;
+    
+    unsigned long newSeed = oneSeed +nCreatedRNG_;
     mtRand_->seed(newSeed);
-
+    
     ++nCreatedRNG_;
   }
         
   void ParallelRandNumGen::seed() {
 
     std::vector<uint32> bigSeed;
+
+#ifdef IS_MPI
     int size;
     const int masterNode = 0;
     if (worldRank == masterNode) {
+#endif
+
       bigSeed = mtRand_->generateSeeds();
-      size = bigSeed.size();
-      MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD);        
-      MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); 
 
+#ifdef IS_MPI
+      size = bigSeed.size();
+      MPI::COMM_WORLD.Bcast(&size, 1, MPI::INT, masterNode);
+      MPI::COMM_WORLD.Bcast(&bigSeed[0], size, MPI::UNSIGNED_LONG, masterNode);
     }else {
-      MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD);        
+      MPI::COMM_WORLD.Bcast(&size, 1, MPI::INT, masterNode);
       bigSeed.resize(size);
-      MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); 
+      MPI::COMM_WORLD.Bcast(&bigSeed[0], size, MPI::UNSIGNED_LONG, masterNode);
     }
+#endif
     
     if (bigSeed.size() == 1) {
       mtRand_->seed(bigSeed[0]);
@@ -130,9 +151,5 @@ namespace oopse {
     }
 
     ++nCreatedRNG_;
-  }    
-
-
+  }        
 }
-
-#endif