[ViewVC] Diff of: group/branches/no-template-branch/OOPSE/libmdtools/Thermo.hpp

Comparing trunk/OOPSE/libmdtools/Thermo.hpp (file contents):
Revision 588 by gezelter, Thu Jul 10 17:10:56 2003 UTC vs.
Revision 763 by tim, Mon Sep 15 16:52:02 2003 UTC

#	Line 10 \| Line 10 \| class Thermo{ (public)
10
11		public:
12
13	<	Thermo( SimInfo* the_entry_plug );
13	>	Thermo( SimInfo* the_info );
14		~Thermo();
15
16		// note: all the following energies are in kcal/mol
#	Line 20 \| Line 20 \| class Thermo{ (public)
20		double getTotalE(); // gets the total energy
21
22		double getTemperature(); // gives the instant temp. in K
23	+
24		double getPressure(); // gives the instant pressure in atm;
25	+	double getPressureX(); // gives the instant pressure in atm;
26	+	double getPressureY(); // gives the instant pressure in atm;
27	+	double getPressureZ(); // gives the instant pressure in atm;
28	+
29		void getPressureTensor(double press[3][3]); // gives the pressure
30		// tensor in
31		// amufs^-2Ang^-1
#	Line 34 \| Line 39 \| class Thermo{ (public)
39		void velocitize(); // set the temperature to the target temp in SimInfo
40		// NOTE: srand48 should be seeded before calling.
41		void getCOMVel(double vdrift[3]);
42	+	void getCOM(double COM[3]);
43
44		private:
45	<	SimInfo* entry_plug;
45	>	SimInfo* info;
46		gaussianSPRNG *gaussStream;
47
48		};

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