--- trunk/src/applications/simpleBuilder/simpleBuilder.cpp	2006/10/10 18:34:12	1067
+++ trunk/src/applications/simpleBuilder/simpleBuilder.cpp	2014/03/13 13:03:11	1978
@@ -6,19 +6,10 @@
  * redistribute this software in source and binary code form, provided
  * that the following conditions are met:
  *
- * 1. Acknowledgement of the program authors must be made in any
- *    publication of scientific results based in part on use of the
- *    program.  An acceptable form of acknowledgement is citation of
- *    the article in which the program was described (Matthew
- *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
- *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
- *    Parallel Simulation Engine for Molecular Dynamics,"
- *    J. Comput. Chem. 26, pp. 252-271 (2005))
- *
- * 2. Redistributions of source code must retain the above copyright
+ * 1. Redistributions of source code must retain the above copyright
  *    notice, this list of conditions and the following disclaimer.
  *
- * 3. Redistributions in binary form must reproduce the above copyright
+ * 2. Redistributions in binary form must reproduce the above copyright
  *    notice, this list of conditions and the following disclaimer in the
  *    documentation and/or other materials provided with the
  *    distribution.
@@ -37,6 +28,16 @@
  * arising out of the use of or inability to use software, even if the
  * University of Notre Dame has been advised of the possibility of
  * such damages.
+ *
+ * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
+ * research, please cite the appropriate papers when you publish your
+ * work.  Good starting points are:
+ *                                                                      
+ * [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, 234107 (2008).          
+ * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
+ * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
  
 #include <cstdlib>
@@ -61,7 +62,7 @@ using namespace std;
 #include "utils/StringUtils.hpp"
 
 using namespace std;
-using namespace oopse;
+using namespace OpenMD;
 
 void createMdFile(const std::string&oldMdFileName, 
                   const std::string&newMdFileName,
@@ -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;
@@ -158,8 +157,8 @@ int main(int argc, char *argv []) {
 
   // 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 +199,7 @@ 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
@@ -253,9 +251,10 @@ int main(int argc, char *argv []) {
 
   delete writer;
 
-  sprintf(painCave.errMsg, "A new OOPSE MD file called \"%s\" has been "
+  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;
 }