BALL
1.5.0
include
BALL
SCORING
COMPONENTS
fragmentationalSolvation.h
Go to the documentation of this file.
1
// ----------------------------------------------------
2
// $Maintainer: Marcel Schumann $
3
// $Authors: Marcel Schumann $
4
// ----------------------------------------------------
5
6
#ifndef BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
7
#define BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
8
9
#include <
BALL/SCORING/COMPONENTS/solvation.h
>
10
11
12
namespace
BALL
13
{
14
class
BALL_EXPORT
FragmentationalSolvation
:
public
Solvation
15
{
16
public
:
17
FragmentationalSolvation
(
ScoringFunction
& sf);
18
19
void
update
(
const
AtomPairVector
& pair_vector);
20
21
double
updateScore
();
22
23
private
:
24
double
getDesolvatedFraction(
const
Atom
* it,
const
HashGrid3<Atom*>
* hashgrid);
25
26
Vector3
getAtomCell(
Atom
* atom,
const
HashGrid3<Atom*>
* hashgrid);
27
};
28
}
29
30
#endif // BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::FragmentationalSolvation::FragmentationalSolvation
FragmentationalSolvation(ScoringFunction &sf)
solvation.h
BALL::Atom
Definition:
atom.h:90
BALL::FragmentationalSolvation::update
void update(const AtomPairVector &pair_vector)
BALL
Definition:
constants.h:13
BALL::FragmentationalSolvation
Definition:
fragmentationalSolvation.h:15
BALL::FragmentationalSolvation::updateScore
double updateScore()
BALL::TVector3< float >
BALL::Solvation
Definition:
SCORING/COMPONENTS/solvation.h:16
BALL::HashGrid3
Three-dimensional Hash Grid Class.
Definition:
hashGrid.h:755
BALL::AtomPairVector
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
Definition:
scoringFunction.h:24
BALL::ScoringFunction
Definition:
scoringFunction.h:29
Generated by
1.8.20