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

Comparing branches/development/src/applications/staticProps/GofXyz.cpp (file contents):
Revision 1787 by gezelter, Wed Aug 29 18:13:11 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 81 \| Line 81 \| namespace OpenMD {
81		}
82
83
84	<	void GofXyz::initalizeHistogram() {
84	>	void GofXyz::initializeHistogram() {
85		//calculate the center of mass of the molecule of selected stuntdouble in selection1
86
87		if (!evaluator3_.isDynamic()) {
#	Line 151 \| Line 151 \| namespace OpenMD {
151
152		Vector3d newR12 = i->second * r12;
153		// x, y and z's possible values range -halfLen_ to halfLen_
154	<	int xbin = (newR12.x() + halfLen_) / deltaR_;
155	<	int ybin = (newR12.y() + halfLen_) / deltaR_;
156	<	int zbin = (newR12.z() + halfLen_) / deltaR_;
154	>	int xbin = int( (newR12.x() + halfLen_) / deltaR_);
155	>	int ybin = int( (newR12.y() + halfLen_) / deltaR_);
156	>	int zbin = int( (newR12.z() + halfLen_) / deltaR_);
157
158		if (xbin < nRBins_ && xbin >=0 &&
159		ybin < nRBins_ && ybin >= 0 &&

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