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

Comparing trunk/src/applications/randomBuilder/randomBuilder.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 34 | Line 34
34		*
35		* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36		* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37	<	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
38	<	* [4]  Vardeman & Gezelter, in progress (2009).
37	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38	>	* [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
39	>	* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
40		*
40	–	*
41		*  randomBuilder.cpp
42		*
43		*  Created by Charles F. Vardeman II on 10 Apr 2006.
44		*  @author  Charles F. Vardeman II
45	<	*  @version $Id: randomBuilder.cpp,v 1.8 2009-11-25 20:01:58 gezelter Exp $
45	>	*  @version $Id$
46		*
47		*/
48
#	Line 77 | Line 77 | int main(int argc, char *argv []) {
77
78		int main(int argc, char *argv []) {
79
80	–	// register force fields
81	–	registerForceFields();
80		registerLattice();
81
82		gengetopt_args_info args_info;
#	Line 233 | Line 231 | int main(int argc, char *argv []) {
231		for (int i=0; i < nComponents; i++) {
232		molFractions[i] = (RealType)(nMol.at(i))/(RealType)nSites;
233		totalMolecules += nMol.at(i);
234	<	molecularMasses.push_back(getMolMass(oldInfo->getMoleculeStamp(i),
235	<	oldInfo->getForceField()));
234	>	molecularMasses.push_back(MoLocator::getMolMass(oldInfo->getMoleculeStamp(i),
235	>	oldInfo->getForceField()));
236		totalMass += (RealType)(nMol.at(i)) * molecularMasses.at(i);
237		}
238		RealType avgMass = totalMass / (RealType) totalMolecules;
#	Line 285 | Line 283 | int main(int argc, char *argv []) {
283
284		createMdFile(inputFileName, outputFileName, nMol);
285
286	<	if (oldInfo != NULL)
289	<	delete oldInfo;
286	>	delete oldInfo;
287
288		// We need to read in the new SimInfo object, then Parse the
289		// md file and set up the system
#	Line 317 | Line 314 | int main(int argc, char *argv []) {
314		// Randomize a vector of ints:
315
316		vector<int> ids;
317	<	for (int i = 0; i < sites.size(); i++) ids.push_back(i);
317	>	for (unsigned int i = 0; i < sites.size(); i++) ids.push_back(i);
318		std::random_shuffle(ids.begin(), ids.end());
319
320		Molecule* mol;
#	Line 351 | Line 348 | int main(int argc, char *argv []) {
348		sprintf(painCave.errMsg, "A new OpenMD file called \"%s\" has been "
349		"generated.\n", outputFileName.c_str());
350		painCave.isFatal = 0;
351	+	painCave.severity = OPENMD_INFO;
352		simError();
353		return 0;
354		}
#	Line 370 | Line 368 | void createMdFile(const std::string&oldMdFileName,
368
369		oldMdFile.getline(buffer, MAXLEN);
370
371	<	int i = 0;
371	>	unsigned int i = 0;
372		while (!oldMdFile.eof()) {
373
374		//correct molecule number
375		if (strstr(buffer, "nMol") != NULL) {
376	<	if(i<nMol.size()){
376	>	if (i<nMol.size()){
377		sprintf(buffer, "\tnMol = %i;", nMol.at(i));
378		newMdFile << buffer << std::endl;
379		i++;

Comparing trunk/src/applications/randomBuilder/randomBuilder.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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