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root/OpenMD/trunk/src/applications/simpleBuilder/simpleBuilder.cpp

Comparing trunk/src/applications/simpleBuilder/simpleBuilder.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1978 by gezelter, Thu Mar 13 13:03:11 2014 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 158 | 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 200 | Line 199 | int main(int argc, char *argv []) {
199
200		createMdFile(inputFileName, outputFileName, nSites);
201
202	<	if (oldInfo != NULL)
204	<	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
#	Line 256 | Line 254 | int main(int argc, char *argv []) {
254		sprintf(painCave.errMsg, "A new OpenMD file called \"%s\" has been "
255		"generated.\n", outputFileName.c_str());
256		painCave.isFatal = 0;
257	+	painCave.severity = OPENMD_INFO;
258		simError();
259		return 0;
260		}

Comparing trunk/src/applications/simpleBuilder/simpleBuilder.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1978 by gezelter, Thu Mar 13 13:03:11 2014 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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