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Comparing branches/development/src/brains/SimInfo.cpp (file contents):
Revision 1597 by gezelter, Tue Jul 26 15:49:24 2011 UTC vs.
Revision 1668 by gezelter, Fri Jan 6 19:03:05 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
# Line 60 | Line 61
61   #include "io/ForceFieldOptions.hpp"
62   #include "UseTheForce/ForceField.hpp"
63   #include "nonbonded/SwitchingFunction.hpp"
64 + #ifdef IS_MPI
65 + #include <mpi.h>
66 + #endif
67  
68   using namespace std;
69   namespace OpenMD {
# Line 819 | Line 823 | namespace OpenMD {
823        
824        for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
825          GlobalAtomIndices[atom->getLocalIndex()] = atom->getGlobalIndex();
822 –        cerr << "LI = " << atom->getLocalIndex() << "GAI = " << GlobalAtomIndices[atom->getLocalIndex()] << "\n";
826        }
827      }
828      return GlobalAtomIndices;
# Line 841 | Line 844 | namespace OpenMD {
844        for (cg = mol->beginCutoffGroup(ci); cg != NULL;
845             cg = mol->nextCutoffGroup(ci)) {
846          GlobalGroupIndices.push_back(cg->getGlobalIndex());
844 –        cerr << "LI, GGI = " << GlobalGroupIndices.size() << " " << cg->getGlobalIndex() << "\n";
847        }        
848      }
849      return GlobalGroupIndices;
# Line 1192 | Line 1194 | namespace OpenMD {
1194      
1195      det = intTensor.determinant();
1196      sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1197 <    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(det);
1197 >    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,geomCnst)*sqrt(det);
1198      return;
1199    }
1200  
# Line 1208 | Line 1210 | namespace OpenMD {
1210      
1211      detI = intTensor.determinant();
1212      sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1213 <    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(detI);
1213 >    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,geomCnst)*sqrt(detI);
1214      return;
1215    }
1216   /*

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