[ViewVC] Diff of: OpenMD/trunk/src/applications/staticProps/TetrahedralityParam.cpp

Comparing trunk/src/applications/staticProps/TetrahedralityParam.cpp (file contents):
Revision 1785 by jmichalk, Wed Aug 22 18:43:27 2012 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 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).
38	>	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39		* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40		* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41		* Created by J. Daniel Gezelter on 09/26/06.
#	Line 174 \| Line 174 \| namespace OpenMD {
174		// Sort the vector using predicate and std::sort
175		std::sort(myNeighbors.begin(), myNeighbors.end());
176
177	<	std::cerr << myNeighbors.size() << " neighbors within " << rCut_ << " A" << " \n";
177	>	//std::cerr << myNeighbors.size() << " neighbors within " << rCut_ << " A" << " \n";
178
179		// Use only the 4 closest neighbors to do the rest of the work:
180
#	Line 182 \| Line 182 \| namespace OpenMD {
182		int nang = int (0.5 * (nbors * (nbors - 1)));
183
184		rk = sd->getPos();
185	<	std::cerr<<nbors<<endl;
185	>	//std::cerr<<nbors<<endl;
186		for (int i = 0; i < nbors-1; i++) {
187
188		sdi = myNeighbors[i].second;
#	Line 261 \| Line 261 \| namespace OpenMD {
261		int nSelected = 0;
262
263		for (int i = 0; i < nBins_; ++i) {
264	<	nSelected = nSelected + Q_histogram_[i]*deltaQ_;
264	>	nSelected = nSelected + int(Q_histogram_[i]*deltaQ_);
265		}
266
267		std::ofstream osq((getOutputFileName() + "Q").c_str());

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