src/brains/Thermo.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
#ifndef BRAINS_THERMO_HPP
#define BRAINS_THERMO_HPP

#include "primitives/Atom.hpp"
#include "brains/SimInfo.hpp"

namespace oopse {

  class Thermo{

  public:

    Thermo( SimInfo* info) : info_(info) {}

    // note: all the following energies are in kcal/mol

    double getKinetic(); // the total kinetic energy 
    double getPotential(); // the total potential energy
    double getTotalE(); // gets the total energy

    double getTemperature(); // gives the instant temp. in K

    double getPressure(); // gives the instant pressure in atm;
          double getPressureX() { return getPressure(0); }
          double getPressureY() { return getPressure(1); }
          double getPressureZ() { return getPressure(2); }

    Mat3x3d getPressureTensor(); // gives the pressure  tensor in amu*fs^-2*Ang^-1
    double getVolume();   // gives the volume in Ang^3 

    void saveStat();
        
  private:
    double getPressure(int direction);

    SimInfo* info_;
  };

} //end namespace oopse
#endif
Revision:	2235
Committed:	Thu May 19 21:31:23 2005 UTC (19 years, 1 month ago) by tim
File size:	3062 byte(s)
Log Message:	NPAT is working
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			#ifndef BRAINS_THERMO_HPP
43			#define BRAINS_THERMO_HPP
44	gezelter	1490
45	tim	1492	#include "primitives/Atom.hpp"
46			#include "brains/SimInfo.hpp"
47	gezelter	1490
48	gezelter	1930	namespace oopse {
49
50	gezelter	2204	class Thermo{
51	gezelter	1490
52	gezelter	2204	public:
53	gezelter	1490
54	gezelter	2204	Thermo( SimInfo* info) : info_(info) {}
55	gezelter	1490
56	gezelter	2204	// note: all the following energies are in kcal/mol
57	gezelter	1490
58	gezelter	2204	double getKinetic(); // the total kinetic energy
59			double getPotential(); // the total potential energy
60			double getTotalE(); // gets the total energy
61	gezelter	1490
62	gezelter	2204	double getTemperature(); // gives the instant temp. in K
63	gezelter	1490
64	gezelter	2204	double getPressure(); // gives the instant pressure in atm;
65	tim	2235	double getPressureX() { return getPressure(0); }
66			double getPressureY() { return getPressure(1); }
67			double getPressureZ() { return getPressure(2); }
68	gezelter	1490
69	gezelter	2204	Mat3x3d getPressureTensor(); // gives the pressure tensor in amufs^-2Ang^-1
70			double getVolume(); // gives the volume in Ang^3
71	gezelter	1490
72	gezelter	2204	void saveStat();
73	gezelter	1930
74	gezelter	2204	private:
75	tim	2235	double getPressure(int direction);
76
77	gezelter	2204	SimInfo* info_;
78			};
79	gezelter	1930
80			} //end namespace oopse
81	gezelter	1490	#endif