[ViewVC] Diff of: OpenMD/trunk/src/applications/nanoparticleBuilder/icosahedralBuilder.cpp

Comparing:
branches/development/src/applications/nanoparticleBuilder/icosahedralBuilder.cpp (file contents), Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC vs.
trunk/src/applications/nanoparticleBuilder/icosahedralBuilder.cpp (file contents), Revision 1942 by gezelter, Tue Nov 5 18:33:42 2013 UTC

#	Line 66 \| Line 66 \| void createMdFile(const std::string&oldMdFileName,
66		newMdFile.open(newMdFileName.c_str());
67		oldMdFile.getline(buffer, MAXLEN);
68
69	–	unsigned int i = 0;
69		while (!oldMdFile.eof()) {
70
71		//correct molecule number
#	Line 167 \| Line 166 \| *int main(int argc, char argv []) {**
166		CurlingStoneDecahedron* csd = new CurlingStoneDecahedron(columnAtoms, nShells, twinAtoms, truncatedPlanes);
167		Points = csd->getPoints();
168		}
170	–
171	–
169
170		outputFileName = args_info.output_arg;
171
172	<	//creat new .md file on fly which corrects the number of molecule
172	>	// create a new .md file on fly which corrects the number of
173	>	// molecules
174
175		createMdFile(inputFileName, outputFileName, Points.size());
176
#	Line 194 \| Line 192 \| *int main(int argc, char argv []) {**
192		Vector3d boxMax;
193		Vector3d boxMin;
194
195	<	for (int n = 0; n < Points.size(); n++) {
195	>	for (unsigned int n = 0; n < Points.size(); n++) {
196		mol = NewInfo->getMoleculeByGlobalIndex(l);
197		Vector3d location = Points[n] * latticeConstant;
198		Vector3d orientation = Vector3d(0, 0, 1.0);
199	<
199	>
200		if (n == 0) {
201		boxMax = location;
202		boxMin = location;
#	Line 236 \| Line 234 \| *int main(int argc, char argv []) {**
234
235		delete writer;
236
237	<	// cleanup a by calling sim error.....
237	>	// clean up by calling simError.....
238		sprintf(painCave.errMsg, "A new OpenMD file called \"%s\" has been "
239		"generated.\n", outputFileName.c_str());
240		painCave.isFatal = 0;

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