--- trunk/src/applications/simpleBuilder/simpleBuilder.cpp	2010/05/10 17:28:26	1442
+++ trunk/src/applications/simpleBuilder/simpleBuilder.cpp	2015/03/07 21:41:51	2071
@@ -35,8 +35,9 @@
  *                                                                      
  * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
  * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
- * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
- * [4]  Vardeman & Gezelter, in progress (2009).                        
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
+ * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
+ * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
  
 #include <cstdlib>
@@ -69,8 +70,6 @@ int main(int argc, char *argv []) {
 
 int main(int argc, char *argv []) {
 
-  // register force fields
-  registerForceFields();
   registerLattice();
     
   gengetopt_args_info args_info;
@@ -154,12 +153,11 @@ int main(int argc, char *argv []) {
 
   SimCreator oldCreator;
   SimInfo* oldInfo = oldCreator.createSim(inputFileName, false);
-  Globals* simParams = oldInfo->getSimParams();
 
   // Calculate lattice constant (in Angstroms)
 
-  RealType avgMass = getMolMass(oldInfo->getMoleculeStamp(0),
-                                  oldInfo->getForceField());
+  RealType avgMass = MoLocator::getMolMass(oldInfo->getMoleculeStamp(0),
+                                           oldInfo->getForceField());
 
   latticeConstant = pow(rhoConvertConst * nMolPerCell * avgMass / density,
 			(RealType)(1.0 / 3.0));
@@ -200,8 +198,7 @@ int main(int argc, char *argv []) {
 
   createMdFile(inputFileName, outputFileName, nSites);
 
-  if (oldInfo != NULL)
-    delete oldInfo;
+  delete oldInfo;
 
   // We need to read in the new SimInfo object, then Parse the 
   // md file and set up the system
@@ -256,6 +253,7 @@ int main(int argc, char *argv []) {
   sprintf(painCave.errMsg, "A new OpenMD file called \"%s\" has been "
           "generated.\n", outputFileName.c_str());
   painCave.isFatal = 0;
+  painCave.severity = OPENMD_INFO;
   simError();
   return 0;
 }