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

Comparing trunk/src/applications/staticProps/GofZ.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

#	Line 36 \| Line 36
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).
39	<	* [4] Vardeman & Gezelter, in progress (2009).
39	>	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	>	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		#include <algorithm>
#	Line 75 \| Line 76 \| namespace OpenMD {
76		RealType pairDensity = nPairs /volume * 2.0;
77		RealType pairConstant = ( 2.0 * NumericConstant::PI * pairDensity );
78
79	<	for(int i = 0 ; i < histogram_.size(); ++i){
79	>	for(unsigned int i = 0 ; i < histogram_.size(); ++i){
80
81		RealType zLower = i * deltaZ_;
82		RealType zUpper = zLower + deltaZ_;
#	Line 120 \| Line 121 \| namespace OpenMD {
121		rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
122		rdfStream << "selection2: (" << selectionScript2_ << ")\n";
123		rdfStream << "#r\tcorrValue\n";
124	<	for (int i = 0; i < avgGofz_.size(); ++i) {
124	>	for (unsigned int i = 0; i < avgGofz_.size(); ++i) {
125		RealType z = deltaZ_ * (i + 0.5);
126		rdfStream << z << "\t" << avgGofz_[i]/nProcessed_ << "\n";
127		}

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