ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/applications/simpleBuilder/simpleBuilder.cpp
(Generate patch)

Comparing trunk/src/applications/simpleBuilder/simpleBuilder.cpp (file contents):
Revision 1878 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 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 157 | Line 157 | int main(int argc, char *argv []) {
157  
158    // Calculate lattice constant (in Angstroms)
159  
160 <  RealType avgMass = getMolMass(oldInfo->getMoleculeStamp(0),
161 <                                  oldInfo->getForceField());
160 >  RealType avgMass = MoLocator::getMolMass(oldInfo->getMoleculeStamp(0),
161 >                                           oldInfo->getForceField());
162  
163    latticeConstant = pow(rhoConvertConst * nMolPerCell * avgMass / density,
164                          (RealType)(1.0 / 3.0));
# Line 199 | Line 199 | int main(int argc, char *argv []) {
199  
200    createMdFile(inputFileName, outputFileName, nSites);
201  
202 <  if (oldInfo != NULL)
203 <    delete oldInfo;
202 >  delete oldInfo;
203  
204    // We need to read in the new SimInfo object, then Parse the
205    // md file and set up the system

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines