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

Comparing branches/development/src/applications/staticProps/AngleR.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		* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
#	Line 113 \| Line 113 \| namespace OpenMD {
113		RealType cosangle = dot(r1, dipole);
114
115		if (distance < len_) {
116	<	int whichBin = distance / deltaR_;
116	>	int whichBin = int(distance / deltaR_);
117		histogram_[whichBin] += cosangle;
118		count_[whichBin] += 1;
119		}
#	Line 131 \| Line 131 \| namespace OpenMD {
131
132		void AngleR::processHistogram() {
133
134	<	for(int i = 0 ; i < histogram_.size(); ++i){
134	>	for(unsigned int i = 0 ; i < histogram_.size(); ++i){
135
136		if (count_[i] > 0)
137		avgAngleR_[i] += histogram_[i] / count_[i];
#	Line 150 \| Line 150 \| namespace OpenMD {
150		if (rdfStream.is_open()) {
151		rdfStream << "#radial density function Angle(r)\n";
152		rdfStream << "#r\tcorrValue\n";
153	<	for (int i = 0; i < avgAngleR_.size(); ++i) {
153	>	for (unsigned int i = 0; i < avgAngleR_.size(); ++i) {
154		RealType r = deltaR_ * (i + 0.5);
155		rdfStream << r << "\t" << avgAngleR_[i] << "\n";
156		}

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines