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root/OpenMD/branches/development/src/integrators/NPTxyz.cpp

Comparing:
trunk/src/integrators/NPTxyz.cpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/integrators/NPTxyz.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 "brains/SimInfo.hpp"
#	Line 62 | Line 63 | namespace OpenMD {
63
64		RealType NPTxyz::calcConservedQuantity(){
65
66	+	chi= currentSnapshot_->getChi();
67	+	integralOfChidt = currentSnapshot_->getIntegralOfChiDt();
68	+	loadEta();
69	+
70		// We need NkBT a lot, so just set it here: This is the RAW number
71		// of integrableObjects, so no subtraction or addition of constraints or
72		// orientational degrees of freedom:

Comparing:
trunk/src/integrators/NPTxyz.cpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/integrators/NPTxyz.cpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

#	Line 0 | Line 1
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