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

Comparing trunk/src/applications/staticProps/Hxy.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 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		* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41		*
#	Line 124 \| Line 124 \| namespace OpenMD {
124		RealType gridX_, gridY_;
125		RealType halfBoxX_, halfBoxY_;
126
127	–	int binNoX, binNoY;
127		RealType interpsum, value;
128		int ninterp, px, py, newp;
129	<	int newx, newy, newindex, index;
129	>	int newindex, index;
130		int new_i, new_j, new_index;
131
132		RealType freq_x, freq_y, zero_freq_x, zero_freq_y, freq;
133		RealType maxfreqx, maxfreqy, maxfreq;
134
135		int whichbin;
137	–	int nMolecules;
136
137		std::fill(sum_bin.begin(), sum_bin.end(), 0.0);
138		std::fill(avg_bin.begin(), avg_bin.end(), 0.0);
#	Line 155 \| Line 153 \| namespace OpenMD {
153
154		reader.readFrame(istep);
155		currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
158	–	nMolecules = info_->getNGlobalMolecules();
156
157		Mat3x3d hmat = currentSnapshot_->getHmat();
158

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