[ViewVC] Diff of: OpenMD/branches/development/src/applications/dump2Xyz/Dump2XYZ.cpp

Comparing:
trunk/src/applications/dump2Xyz/Dump2XYZ.cpp (file contents), Revision 1456 by gezelter, Fri Jun 25 17:40:24 2010 UTC vs.
branches/development/src/applications/dump2Xyz/Dump2XYZ.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 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 <iostream>
#	Line 114 \| Line 115 \| *int main(int argc, char argv[]){**
115		SSDAtomVisitor* ssdVisitor = new SSDAtomVisitor(info);
116		compositeVisitor->addVisitor(ssdVisitor, 800);
117
118	+	//create GBtail atom visitor
119	+	GBtailVisitor* gbtVisitor = new GBtailVisitor(info);
120	+	compositeVisitor->addVisitor(gbtVisitor, 790);
121	+
122	+	//create GBhead atom visitor
123	+	GBheadVisitor* gbhVisitor = new GBheadVisitor(info);
124	+	compositeVisitor->addVisitor(gbhVisitor, 789);
125	+
126		//create default atom visitor
127		DefaultAtomVisitor* defaultAtomVisitor = new DefaultAtomVisitor(info);
128		compositeVisitor->addVisitor(defaultAtomVisitor, 700);
#	Line 229 \| Line 238 \| *int main(int argc, char argv[]){**
238		for (int i = 0; i < nframes; i += args_info.frame_arg){
239		dumpReader->readFrame(i);
240
241	<	if (printFrc) forceMan->calcForces(true, false);
241	>	if (printFrc) forceMan->calcForces();
242
243		//wrapping the molecule
244		if(args_info.periodicBox_flag) {

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