BALL
1.5.0
include
BALL
SCORING
FUNCTIONS
forceFieldEvaluation.h
Go to the documentation of this file.
1
// -*- Mode: C++; tab-width: 2; -*-
2
// vi: set ts=2:
3
4
#ifndef BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
5
#define BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
6
7
#ifndef BALL_SCORING_FUNCTIONS_ENERGETICEVALUATION_H
8
# include <
BALL/SCORING/FUNCTIONS/energeticEvaluation.h
>
9
#endif
10
11
#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
12
# include <
BALL/MOLMEC/COMMON/forceField.h
>
13
#endif
14
15
namespace
BALL
16
{
21
class
BALL_EXPORT
ForceFieldEvaluation
22
:
public
EnergeticEvaluation
23
{
24
public
:
25
27
ForceFieldEvaluation
()
28
throw
();
29
31
ForceFieldEvaluation
(
ForceField
& ff)
32
throw
();
33
35
virtual
~
ForceFieldEvaluation
()
36
throw
();
37
40
void
setForceField(
ForceField
& ff)
41
throw
();
42
44
void
setOptions(
const
Options
& options)
45
throw
();
46
48
ForceField
& getForceField()
49
throw
();
50
52
const
ForceField
& getForceField()
const
53
throw
();
54
56
Options
& getOptions()
57
throw
();
58
60
const
Options
& getOptions()
const
61
throw
();
62
64
virtual
std::vector < ConformationSet::Conformation > operator () (
ConformationSet
& conformations);
65
66
protected
:
67
68
ForceField
*
ff_
;
69
Options
options_
;
70
bool
delete_force_field_
;
71
};
72
}
73
74
#endif // BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
BALL::EnergeticEvaluation
Definition:
energeticEvaluation.h:20
BALL::Options
Definition:
options.h:46
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::ForceFieldEvaluation::delete_force_field_
bool delete_force_field_
Definition:
forceFieldEvaluation.h:70
forceField.h
BALL::ConformationSet
Definition:
conformationSet.h:32
BALL::ForceField
Definition:
forceField.h:85
BALL::ForceFieldEvaluation::options_
Options options_
Definition:
forceFieldEvaluation.h:69
BALL
Definition:
constants.h:12
BALL::ForceFieldEvaluation
Definition:
forceFieldEvaluation.h:21
energeticEvaluation.h
BALL::ForceFieldEvaluation::ff_
ForceField * ff_
Definition:
forceFieldEvaluation.h:68
Generated by
1.8.16