[ViewVC] Diff of: OpenMD/branches/development/src/applications/staticProps/pAngle.cpp

Comparing branches/development/src/applications/staticProps/pAngle.cpp (file contents):
Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 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		*/
#	Line 103 \| Line 103 \| namespace OpenMD {
103		seleMan_.setSelectionSet(evaluator_.evaluate());
104		}
105
106	–	int runningTot = 0;
106		for (sd = seleMan_.beginSelected(i); sd != NULL;
107		sd = seleMan_.nextSelected(i)) {
108
#	Line 134 \| Line 133 \| namespace OpenMD {
133		void pAngle::processHistogram() {
134
135		int atot = 0;
136	<	for(int i = 0; i < count_.size(); ++i)
136	>	for(unsigned int i = 0; i < count_.size(); ++i)
137		atot += count_[i];
138
139	<	for(int i = 0; i < count_.size(); ++i) {
139	>	for(unsigned int i = 0; i < count_.size(); ++i) {
140		histogram_[i] = double(count_[i] / double(atot));
141		}
142		}
#	Line 152 \| Line 151 \| namespace OpenMD {
151		rdfStream << "#selection: (" << selectionScript_ << ")\n";
152		rdfStream << "#cos(theta)\tp(cos(theta))\n";
153		RealType dct = 2.0 / histogram_.size();
154	<	for (int i = 0; i < histogram_.size(); ++i) {
154	>	for (unsigned int i = 0; i < histogram_.size(); ++i) {
155		RealType ct = -1.0 + (2.0 * i + 1) / (histogram_.size());
156		rdfStream << ct << "\t" << histogram_[i]/dct << "\n";
157		}

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