ViewVC Help

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

root/OpenMD/trunk/src/applications/staticProps/GofXyz.cpp

Comparing trunk/src/applications/staticProps/GofXyz.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 78 | Line 79 | namespace OpenMD {
79		}
80
81
82	<	void GofXyz::initalizeHistogram() {
82	>	void GofXyz::initializeHistogram() {
83		//calculate the center of mass of the molecule of selected stuntdouble in selection1
84
85		if (!evaluator3_.isDynamic()) {
#	Line 100 | Line 101 | namespace OpenMD {
101		StuntDouble* sd3;
102
103		for (sd1 = seleMan1_.beginSelected(i), sd3 = seleMan3_.beginSelected(j);
104	<	sd1 != NULL, sd3 != NULL;
104	>	sd1 != NULL || sd3 != NULL;
105		sd1 = seleMan1_.nextSelected(i), sd3 = seleMan3_.nextSelected(j)) {
106
107		Vector3d r3 =sd3->getPos();
#	Line 139 | Line 140 | namespace OpenMD {
140
141		Vector3d newR12 = i->second * r12;
142		// x, y and z's possible values range -halfLen_ to halfLen_
143	<	int xbin = (newR12.x()+ halfLen_) / deltaR_;
143	>	int xbin = (newR12.x() + halfLen_) / deltaR_;
144		int ybin = (newR12.y() + halfLen_) / deltaR_;
145		int zbin = (newR12.z() + halfLen_) / deltaR_;
146
#	Line 158 | Line 159 | namespace OpenMD {
159		//rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
160		//rdfStream << "selection2: (" << selectionScript2_ << ")\n";
161		//rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n";
162	<	for (int i = 0; i < histogram_.size(); ++i) {
163	<
164	<	for(int j = 0; j < histogram_[i].size(); ++j) {
165	<
166	<	for(int k = 0;k < histogram_[i][j].size(); ++k) {
166	<	rdfStream.write(reinterpret_cast<char *>(&histogram_[i][j][k] ), sizeof(histogram_[i][j][k] ));
162	>	for (unsigned int i = 0; i < histogram_.size(); ++i) {
163	>	for(unsigned int j = 0; j < histogram_[i].size(); ++j) {
164	>	for(unsigned int k = 0;k < histogram_[i][j].size(); ++k) {
165	>	rdfStream.write(reinterpret_cast<char *>(&histogram_[i][j][k] ),
166	>	sizeof(histogram_[i][j][k] ));
167		}
168		}
169		}

Comparing trunk/src/applications/staticProps/GofXyz.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