--- trunk/src/minimizers/PRCG.cpp	2004/09/24 16:27:58	3
+++ trunk/src/minimizers/PRCG.cpp	2006/05/17 21:51:42	963
@@ -1,61 +1,105 @@
-#include "minimizers/OOPSEMinimizer.hpp"
-#include "utils/Utility.hpp"
-void PRCGMinimizer::init(){
+/*
+ * Copyright (c) 2005 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
+ *    notice, this list of conditions and the following disclaimer.
+ *
+ * 3. 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.
+ *
+ * This software is provided "AS IS," without a warranty of any
+ * kind. All express or implied conditions, representations and
+ * warranties, including any implied warranty of merchantability,
+ * fitness for a particular purpose or non-infringement, are hereby
+ * excluded.  The University of Notre Dame and its licensors shall not
+ * be liable for any damages suffered by licensee as a result of
+ * using, modifying or distributing the software or its
+ * derivatives. In no event will the University of Notre Dame or its
+ * licensors be liable for any lost revenue, profit or data, or for
+ * direct, indirect, special, consequential, incidental or punitive
+ * damages, however caused and regardless of the theory of liability,
+ * 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.
+ */
+ 
+#include "minimizers/PRCG.hpp"
+namespace oopse {
+	
+  void PRCGMinimizer::init(){
 
-  calcG();
+    calcG();
   
-  for(int i = 0; i < direction.size(); i++){    
-    direction[i] = -curG[i];
+    for(int i = 0; i < direction.size(); i++){    
+      direction[i] = -curG[i];
+    }
+
   }
 
-}
-
-int PRCGMinimizer::step(){
-  int lsStatus;
+  int PRCGMinimizer::step(){
+    int lsStatus;
   
-  prevF = curF;
-  prevG = curG;
-  prevX = curX;
+    prevF = curF;
+    prevG = curG;
+    prevX = curX;
 
-  //optimize along the search direction and reset minimum point value
+    //optimize along the search direction and reset minimum point value
     lsStatus = doLineSearch(direction, stepSize);
 
-  if (lsStatus < 0)
-    return -1;
-  else
-    return 1;
-}
+    if (lsStatus < 0)
+      return -1;
+    else
+      return 1;
+  }
 
-void PRCGMinimizer::prepareStep(){
-  vector<double> deltaGrad;
-  double beta;
-  size_t i;
+  void PRCGMinimizer::prepareStep(){
+    std::vector<RealType> deltaGrad;
+    RealType beta;
+    size_t i;
 
-  deltaGrad.resize(ndim);
+    deltaGrad.resize(ndim);
     
-  //calculate the new direction using Polak-Ribiere Conjugate Gradient
+    //calculate the new direction using Polak-Ribiere Conjugate Gradient
   
-  for(i = 0; i < curG.size(); i++)
-    deltaGrad[i] = curG[i] - prevG[i];
+    for(i = 0; i < curG.size(); i++)
+      deltaGrad[i] = curG[i] - prevG[i];
 
 #ifndef IS_MPI
-  beta = dotProduct(deltaGrad, curG) / dotProduct(prevG, prevG);
+    beta = dotProduct(deltaGrad, curG) / dotProduct(prevG, prevG);
 #else
-  double localDP1;
-  double localDP2;
-  double globalDP1;
-  double globalDP2;
+    RealType localDP1;
+    RealType localDP2;
+    RealType globalDP1;
+    RealType globalDP2;
 
-  localDP1 =  dotProduct(deltaGrad, curG);
-  localDP2 = dotProduct(prevG, prevG);
+    localDP1 =  dotProduct(deltaGrad, curG);
+    localDP2 = dotProduct(prevG, prevG);
 
-  MPI_Allreduce(&localDP1, &globalDP1, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
-  MPI_Allreduce(&localDP2, &globalDP2, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
+    MPI_Allreduce(&localDP1, &globalDP1, 1, MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
+    MPI_Allreduce(&localDP2, &globalDP2, 1, MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
   
-  beta = globalDP1 / globalDP2;
+    beta = globalDP1 / globalDP2;
 #endif
 
-  for(i = 0; i < direction.size(); i++)  
-    direction[i] = -curG[i] + beta * direction[i];
+    for(i = 0; i < direction.size(); i++)  
+      direction[i] = -curG[i] + beta * direction[i];
 
+  }
+
 }