BALL
1.4.79
Main Page
Related Pages
Modules
Namespaces
Classes
Files
File List
File Members
include
BALL
SCORING
FUNCTIONS
amberEvaluation.h
Go to the documentation of this file.
1
// -*- Mode: C++; tab-width: 2; -*-
2
// vi: set ts=2:
3
// $Id: amberEvaluation.h,v 1.3.18.2 2007/06/17 07:02:21 oliver Exp $
4
//
5
// Author:
6
//
7
//
8
9
#ifndef BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
10
#define BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
11
12
#ifndef BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
13
# include <
BALL/SCORING/FUNCTIONS/forceFieldEvaluation.h
>
14
#endif
15
16
#ifndef BALL_MOLMEC_AMBER_AMBER_H
17
# include <
BALL/MOLMEC/AMBER/amber.h
>
18
#endif
19
20
namespace
BALL
21
{
26
class
BALL_EXPORT
AmberEvaluation
:
public
ForceFieldEvaluation
27
{
28
public
:
29
30
// Default constructor.
31
AmberEvaluation
()
32
throw
();
33
34
AmberEvaluation
(
AmberFF
& ff)
35
throw
();
36
37
AmberEvaluation
(
AmberFF
& ff,
Options
& option)
38
throw
();
39
40
virtual
~
AmberEvaluation
()
41
throw
();
42
45
void
setForceField(
ForceField
& ff)
46
throw
();
47
48
void
setOptions(
const
Options
& options)
49
throw
();
50
51
ForceField
& getForceField()
52
throw
();
53
54
const
ForceField
& getForceField()
const
55
throw
();
56
57
Options
& getOptions()
58
throw
();
59
60
const
Options
& getOptions()
const
61
throw
();
62
63
};
64
}
65
66
#endif // BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
forceFieldEvaluation.h
BALL::Options
Definition:
options.h:46
amber.h
BALL::ForceFieldEvaluation
Definition:
forceFieldEvaluation.h:21
BALL
-*- Mode: C++; tab-width: 2; -*-
Definition:
constants.h:12
BALL::AmberFF
Definition:
amber.h:31
BALL::AmberEvaluation
Definition:
amberEvaluation.h:26
BALL::ForceField
Definition:
forceField.h:85
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
Generated by
1.8.9.1