--- trunk/src/applications/staticProps/BondAngleDistribution.cpp	2009/11/25 20:02:06	1390
+++ trunk/src/applications/staticProps/BondAngleDistribution.cpp	2013/07/31 18:03:35	1919
@@ -35,12 +35,12 @@
  *                                                                      
  * [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).                        
- *
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
+ * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
+ * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
  *  Created by J. Daniel Gezelter on 07/27/07.
  *  @author  J. Daniel Gezelter
- *  @version $Id: BondAngleDistribution.cpp,v 1.2 2009-11-25 20:01:59 gezelter Exp $
+ *  @version $Id$
  *
  */
  
@@ -50,14 +50,15 @@
 #include "primitives/Molecule.hpp"
 #include "utils/NumericConstant.hpp"
 
+using namespace std;
 namespace OpenMD {
 
   BondAngleDistribution::BondAngleDistribution(SimInfo* info, 
-                                              const std::string& filename, 
-                                              const std::string& sele,
-                                              double rCut, int nbins) : StaticAnalyser(info, filename), 
-                                              selectionScript_(sele), 
-			                                        evaluator_(info), seleMan_(info){
+                                               const string& filename, 
+                                               const string& sele, 
+                                               double rCut, int nbins) 
+  : StaticAnalyser(info, filename), selectionScript_(sele),  evaluator_(info), 
+    seleMan_(info) {
     
     setOutputName(getPrefix(filename) + ".bad");
     
@@ -81,7 +82,7 @@ namespace OpenMD {
     histogram_.clear();
   }
   
-  void BondAngleDistribution::initalizeHistogram() {
+  void BondAngleDistribution::initializeHistogram() {
     for (int bin = 0; bin < nBins_; bin++) {      
       histogram_[bin] = 0;
     }
@@ -98,15 +99,10 @@ namespace OpenMD {
     StuntDouble* sd;
     Vector3d vec;
     std::vector<Vector3d> bondvec;
-    std::vector<RealType> bonddist;
-    RealType costheta;
-    RealType r;
-    RealType dist;
+    RealType r;    
+    int nBonds;    
+    int i;
     
-    int nBonds;
-    
-    int i, j;
-    
     DumpReader reader(info_, dumpFilename_);    
     int nFrames = reader.getNFrames();
     frameCounter_ = 0;
@@ -178,14 +174,14 @@ namespace OpenMD {
               Vector3d vec2 = bondvec[j];
               
               vec2.normalize();
-             
+	      
               RealType theta = acos(dot(vec1,vec2))*180.0/NumericConstant::PI;
-               
               
+              
               if (theta > 180.0){
                 theta = 360.0 - theta;
               }
-              int whichBin = theta/deltaTheta_;
+              int whichBin = int(theta/deltaTheta_);
               
               histogram_[whichBin] += 2;
             }