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

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

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

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

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

    // accumulate and return the simulation box dipole moment in C*m
    Vector3d getBoxDipole(); 

    void saveStat();
    
  private:
    RealType getPressure(int direction);
    
    SimInfo* info_;
  };
  
} //end namespace oopse
#endif
Revision:	998
Committed:	Mon Jul 3 13:18:43 2006 UTC (19 years, 3 months ago) by chrisfen
File size:	3191 byte(s)
Log Message:	Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	2
45	tim	3	#include "primitives/Atom.hpp"
46			#include "brains/SimInfo.hpp"
47	gezelter	2
48	gezelter	246	namespace oopse {
49
50	gezelter	507	class Thermo{
51	gezelter	2
52	gezelter	507	public:
53	gezelter	2
54	gezelter	507	Thermo( SimInfo* info) : info_(info) {}
55	gezelter	2
56	gezelter	507	// note: all the following energies are in kcal/mol
57	gezelter	2
58	tim	963	RealType getKinetic(); // the total kinetic energy
59			RealType getPotential(); // the total potential energy
60			RealType getTotalE(); // gets the total energy
61	gezelter	2
62	tim	963	RealType getTemperature(); // gives the instant temp. in K
63	gezelter	2
64	tim	963	RealType getPressure(); // gives the instant pressure in atm;
65			RealType getPressureX() { return getPressure(0); }
66			RealType getPressureY() { return getPressure(1); }
67			RealType getPressureZ() { return getPressure(2); }
68	chrisfen	998
69			// gives the pressure tensor in amufs^-2Ang^-1
70			Mat3x3d getPressureTensor();
71	tim	963	RealType getVolume(); // gives the volume in Ang^3
72	chrisfen	998
73			// accumulate and return the simulation box dipole moment in C*m
74			Vector3d getBoxDipole();
75
76	gezelter	507	void saveStat();
77	gezelter	945
78	gezelter	507	private:
79	tim	963	RealType getPressure(int direction);
80	gezelter	945
81	gezelter	507	SimInfo* info_;
82			};
83	gezelter	945
84	gezelter	246	} //end namespace oopse
85	gezelter	2	#endif