Home
Downloads
Documentation
Installation
User Guide
man-pages
API Documentation
README
Release Notes
Changes
License
Support
SourceForge Project
Main Page
Related Pages
Namespaces
Classes
Files
File List
File Members
All
Classes
Namespaces
Files
Functions
Variables
Typedefs
Enumerations
Enumerator
Friends
Macros
Pages
src
lagrangian
molecularDynamics
potential
pairPotential
derived
maitlandSmith
maitlandSmith.H
Go to the documentation of this file.
1
/*---------------------------------------------------------------------------*\
2
========= |
3
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
4
\\ / O peration |
5
\\ / A nd | Copyright (C) 2008-2010 OpenCFD Ltd.
6
\\/ M anipulation |
7
-------------------------------------------------------------------------------
8
License
9
This file is part of OpenFOAM.
10
11
OpenFOAM is free software: you can redistribute it and/or modify it
12
under the terms of the GNU General Public License as published by
13
the Free Software Foundation, either version 3 of the License, or
14
(at your option) any later version.
15
16
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
17
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
18
FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
19
for more details.
20
21
You should have received a copy of the GNU General Public License
22
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
23
24
Class
25
Foam::pairPotentials::maitlandSmith
26
27
Description
28
Foam::pairPotentials::maitlandSmith
29
30
From:
31
@verbatim
32
@ARTICLE{MA_Maitland_Smith,
33
author = {{Maitland}, G.~C. and {Smith}, E.~B.},
34
title = {A simplified representation of intermolecular potential energy},
35
journal = {Chemical Physics Letters},
36
year = 1973,
37
month = oct,
38
volume = 22,
39
pages = {443-446},
40
adsurl = {http://adsabs.harvard.edu/abs/1973CPL....22..443M},
41
adsnote = {Provided by the SAO/NASA Astrophysics Data System}
42
}
43
@endverbatim
44
45
Parameters for other monoatomics from:
46
@verbatim
47
@BOOK{MD_Maitland_Rigby_Smith_Wakeham,
48
AUTHOR = {Geoffrey C. Maitland and Maurice Rigby and E. Brian Smith and William A. Wakeham},
49
TITLE = {Intermolecular Forces: Their Origin and Determination},
50
PUBLISHER = {Oxford University Press},
51
YEAR = {1981}
52
}
53
@endverbatim
54
55
SourceFiles
56
maitlandSmith.C
57
58
\*---------------------------------------------------------------------------*/
59
60
#ifndef maitlandSmith_H
61
#define maitlandSmith_H
62
63
#include <
potential/pairPotential.H
>
64
65
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
66
67
namespace
Foam
68
{
69
70
namespace
pairPotentials
71
{
72
73
/*---------------------------------------------------------------------------*\
74
Class maitlandSmith Declaration
75
\*---------------------------------------------------------------------------*/
76
77
class
maitlandSmith
78
:
79
public
pairPotential
80
{
81
// Private data
82
83
dictionary
maitlandSmithCoeffs_;
84
85
scalar m_;
86
scalar gamma_;
87
scalar rm_;
88
scalar epsilon_;
89
90
91
public
:
92
93
//- Runtime type information
94
TypeName
(
"maitlandSmith"
);
95
96
97
// Constructors
98
99
//- Construct from components
100
maitlandSmith
101
(
102
const
word
&
name
,
103
const
dictionary
&
pairPotentialProperties
104
);
105
106
107
// Destructor
108
109
~maitlandSmith
()
110
{}
111
112
113
// Member Functions
114
115
scalar
unscaledEnergy
(
const
scalar r)
const
;
116
117
//- Read dictionary
118
bool
read
(
const
dictionary
& pairPotentialProperties);
119
};
120
121
122
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
123
124
}
// End namespace pairPotentials
125
}
// End namespace Foam
126
127
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
128
129
#endif
130
131
// ************************ vim: set sw=4 sts=4 et: ************************ //