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root/OpenMD/branches/development/src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp
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Comparing branches/development/src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp (file contents):
Revision 1832 by gezelter, Thu Jan 10 18:15:02 2013 UTC vs.
Revision 1875 by gezelter, Fri May 17 14:41:42 2013 UTC

# Line 35 | Line 35
35   *                                                                      
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).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 78 | Line 78 | int main(int argc, char *argv []) {
78    std::string latticeType;
79    std::string inputFileName;
80    std::string outputFileName;
81 –
81    MoLocator* locator;
82    int nComponents;
83    double latticeConstant;
85 –  std::vector<double> lc;
86 –
84    RealType particleRadius;
88 –
85    Mat3x3d hmat;
90 –  std::vector<Vector3d> latticePos;
91 –  std::vector<Vector3d> latticeOrt;
92 –
86    DumpWriter *writer;
87    
88    // Parse Command Line Arguments
# Line 200 | Line 193 | int main(int argc, char *argv []) {
193    std::vector<Component*> components = simParams->getComponents();
194    std::vector<RealType> molFractions;
195    std::vector<RealType> shellRadii;
203 –  std::vector<RealType> molecularMasses;
196    std::vector<int> nMol;
197    std::map<int, int> componentFromSite;
198    nComponents = components.size();
# Line 365 | Line 357 | int main(int argc, char *argv []) {
357    //creat new .md file on fly which corrects the number of molecule    
358    createMdFile(inputFileName, outputFileName, nMol);
359    
360 <  if (oldInfo != NULL)
369 <    delete oldInfo;
360 >  delete oldInfo;
361    
362    SimCreator newCreator;
363    SimInfo* NewInfo = newCreator.createSim(outputFileName, false);

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