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root/OpenMD/branches/development/src/brains/Thermo.hpp

Comparing:
trunk/src/brains/Thermo.hpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/brains/Thermo.hpp (file contents), Revision 1723 by gezelter, Thu May 24 20:59:54 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		#ifndef BRAINS_THERMO_HPP
#	Line 60 | Line 61 | namespace OpenMD {
61		RealType getTotalE(); // gets the total energy
62
63		RealType getTemperature(); // gives the instant temp. in K
64	+	RealType getElectronicTemperature(); // gives the instant electronic temperature in K
65
66		RealType getPressure(); // gives the instant pressure in atm;
67		RealType getPressureX() { return getPressure(0); }
#	Line 72 | Line 74 | namespace OpenMD {
74
75		// accumulate and return the simulation box dipole moment in C*m
76		Vector3d getBoxDipole();
77	<
77	>	Vector3d getHeatFlux();
78		void saveStat();
79
80		private:

Comparing:
trunk/src/brains/Thermo.hpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/brains/Thermo.hpp (property svn:keywords), Revision 1723 by gezelter, Thu May 24 20:59:54 2012 UTC

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