ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

root/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 1785 by jmichalk, Wed Aug 22 18:43:27 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 63 | Line 64 | namespace OpenMD {
64		std::fill(avgGofz_.begin(), avgGofz_.end(), 0.0);
65		}
66
67	<	void GofZ::initalizeHistogram() {
67	>	void GofZ::initializeHistogram() {
68		std::fill(histogram_.begin(), histogram_.end(), 0);
69		}
70
#	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		}

Comparing trunk/src/applications/staticProps/GofZ.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1785 by jmichalk, Wed Aug 22 18:43:27 2012 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

Diff Legend

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