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root/OpenMD/trunk/src/applications/randomBuilder/randomBuilder.cpp
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Comparing trunk/src/applications/randomBuilder/randomBuilder.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1978 by gezelter, Thu Mar 13 13:03:11 2014 UTC

# Line 34 | Line 34
34   *                                                                      
35   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
36   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
37 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
37 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
38   * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
39   * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
40   *
# Line 231 | Line 231 | int main(int argc, char *argv []) {
231    for (int i=0; i < nComponents; i++) {
232      molFractions[i] = (RealType)(nMol.at(i))/(RealType)nSites;
233      totalMolecules += nMol.at(i);
234 <    molecularMasses.push_back(getMolMass(oldInfo->getMoleculeStamp(i),
235 <                                         oldInfo->getForceField()));
234 >    molecularMasses.push_back(MoLocator::getMolMass(oldInfo->getMoleculeStamp(i),
235 >                                                    oldInfo->getForceField()));
236      totalMass += (RealType)(nMol.at(i)) * molecularMasses.at(i);
237    }
238    RealType avgMass = totalMass / (RealType) totalMolecules;
# Line 283 | Line 283 | int main(int argc, char *argv []) {
283  
284    createMdFile(inputFileName, outputFileName, nMol);
285  
286 <  if (oldInfo != NULL)
287 <    delete oldInfo;
286 >  delete oldInfo;
287  
288    // We need to read in the new SimInfo object, then Parse the
289    // md file and set up the system
# Line 349 | Line 348 | int main(int argc, char *argv []) {
348    sprintf(painCave.errMsg, "A new OpenMD file called \"%s\" has been "
349            "generated.\n", outputFileName.c_str());
350    painCave.isFatal = 0;
351 +  painCave.severity = OPENMD_INFO;
352    simError();
353    return 0;
354   }

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