src/utils/OOPSEConstant.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 UTILS_OOPSECONSTANT_HPP
#define UTILS_OOPSECONSTANT_HPP

namespace oopse {

  namespace OOPSEConstant {
    const RealType kb = 1.9872156E-3; // boltzman's constant in kcal/(mol K)
    const RealType kB = 8.31451e-7;   // boltzmann constant amu*Ang^2*fs^-2/K
    const RealType energyConvert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2
    const RealType rotationalEnergyConvert = energyConvert*2.0*M_PI;
    
    const RealType pressureConvert = 1.63882576e8; // converts amu*fs^-2*Ang^-1 -> atm

    /* 
     *  surfaceTensionConvert   
     *    multiplies standard input file units of 
     *      surfaceTension (Newton / meter)
     *    returns values of
     *      kcal mol^-1 Angstrom^-2
     */
    const RealType surfaceTensionConvert = 1.439326479; // convert N/m to kcal/mol*Ang^-2
    
    /* 
     *  viscoConvert   
     *    used for products of:
     *      viscosity (Poise) * distance (Angstroms) * velocity (Angstrom / fs)
     *    returns values of:
     *      force in (kcal mol^-1 Angstrom^-1) 
     */
    const RealType viscoConvert = 1.439326479e4; 

    /* 
     *  thermalConductivityConvert   
     *    multiplies standard input file units of 
     *      themalConductivity (watts meter^-1 Kelvin^-1)  
     *    returns values of:
     *      kcal mol^-1 Angstrom^-1 fs^-1 Kelvin^-1
     */
    const RealType thermalConductivityConvert = 1.439326479e-5; 
  }
}
#endif 
Revision:	3516
Committed:	Wed Jul 22 15:00:21 2009 UTC (16 years, 3 months ago) by gezelter
File size:	3496 byte(s)
Log Message:	units for thermalConductivity, spelling error fixed
#	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 UTILS_OOPSECONSTANT_HPP
43			#define UTILS_OOPSECONSTANT_HPP
44
45			namespace oopse {
46
47	gezelter	2204	namespace OOPSEConstant {
48	tim	2759	const RealType kb = 1.9872156E-3; // boltzman's constant in kcal/(mol K)
49	gezelter	3478	const RealType kB = 8.31451e-7; // boltzmann constant amuAng^2fs^-2/K
50	tim	2759	const RealType energyConvert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2
51	xsun	3327	const RealType rotationalEnergyConvert = energyConvert2.0M_PI;
52	gezelter	3516
53	gezelter	3478	const RealType pressureConvert = 1.63882576e8; // converts amufs^-2Ang^-1 -> atm
54	gezelter	3516
55			/*
56			* surfaceTensionConvert
57			* multiplies standard input file units of
58			* surfaceTension (Newton / meter)
59			* returns values of
60			* kcal mol^-1 Angstrom^-2
61			*/
62			const RealType surfaceTensionConvert = 1.439326479; // convert N/m to kcal/mol*Ang^-2
63	gezelter	3478
64			/*
65			* viscoConvert
66			* used for products of:
67			* viscosity (Poise) * distance (Angstroms) * velocity (Angstrom / fs)
68			* returns values of:
69			* force in (kcal mol^-1 Angstrom^-1)
70			*/
71			const RealType viscoConvert = 1.439326479e4;
72	gezelter	3516
73			/*
74			* thermalConductivityConvert
75			* multiplies standard input file units of
76			* themalConductivity (watts meter^-1 Kelvin^-1)
77			* returns values of:
78			* kcal mol^-1 Angstrom^-1 fs^-1 Kelvin^-1
79			*/
80			const RealType thermalConductivityConvert = 1.439326479e-5;
81	gezelter	2204	}
82	gezelter	1930	}
83			#endif