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root/OpenMD/trunk/src/applications/simpleBuilder/simpleBuilder.cpp
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Comparing trunk/src/applications/simpleBuilder/simpleBuilder.cpp (file contents):
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 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).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
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   */
42  
43   #include <cstdlib>
# Line 69 | Line 70 | int main(int argc, char *argv []) {
70  
71   int main(int argc, char *argv []) {
72  
72 –  // register force fields
73 –  registerForceFields();
73    registerLattice();
74      
75    gengetopt_args_info args_info;
# Line 154 | Line 153 | int main(int argc, char *argv []) {
153  
154    SimCreator oldCreator;
155    SimInfo* oldInfo = oldCreator.createSim(inputFileName, false);
157 –  Globals* simParams = oldInfo->getSimParams();
156  
157    // Calculate lattice constant (in Angstroms)
158  
159 <  RealType avgMass = getMolMass(oldInfo->getMoleculeStamp(0),
160 <                                  oldInfo->getForceField());
159 >  RealType avgMass = MoLocator::getMolMass(oldInfo->getMoleculeStamp(0),
160 >                                           oldInfo->getForceField());
161  
162    latticeConstant = pow(rhoConvertConst * nMolPerCell * avgMass / density,
163                          (RealType)(1.0 / 3.0));
# Line 200 | Line 198 | int main(int argc, char *argv []) {
198  
199    createMdFile(inputFileName, outputFileName, nSites);
200  
201 <  if (oldInfo != NULL)
204 <    delete oldInfo;
201 >  delete oldInfo;
202  
203    // We need to read in the new SimInfo object, then Parse the
204    // md file and set up the system
# Line 256 | Line 253 | int main(int argc, char *argv []) {
253    sprintf(painCave.errMsg, "A new OpenMD file called \"%s\" has been "
254            "generated.\n", outputFileName.c_str());
255    painCave.isFatal = 0;
256 +  painCave.severity = OPENMD_INFO;
257    simError();
258    return 0;
259   }

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