Loading...
Searching...
No Matches
slickScore.h
Go to the documentation of this file.
// $Id: slickScore.h,v 1.2 2006/05/21 18:15:29 anker Exp $
#ifndef BALL_SCORING_FUNCTIONS_SLICKSCORE_H
#define BALL_SCORING_FUNCTIONS_SLICKSCORE_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
# include <BALL/SCORING/COMMON/scoringFunction.h>
#endif
#ifndef BALL_KERNEL_SYSTEM_H
# include <BALL/KERNEL/system.h>
#endif
#ifndef BALL_DATATYPE_HASHMAP_H
# include <BALL/DATATYPE/hashMap.h>
#endif
namespace BALL
{
class BALL_EXPORT SLICKScore : public ScoringFunction
{
public:
struct Option
{
static const char* CONST;
static const char* CHPI;
static const char* HB;
static const char* VDW;
static const char* POLAR;
};
struct Default
{
static const float CONST;
static const float CHPI;
static const float HB;
static const float VDW;
static const float POLAR;
};
BALL_CREATE(SLICKScore)
SLICKScore()
;
SLICKScore(Molecule& protein, Molecule& ligand,
Options& options)
;
SLICKScore(const SLICKScore& slick)
;
virtual ~SLICKScore()
;
const SLICKScore& operator = (const SLICKScore& slick)
;
virtual void clear()
;
bool setup();
double getVDWScore() const
;
double getCHPIScore() const
;
double getPolarSolvationScore() const
;
double getNonpolarSolvationScore() const
;
double getHydrogenBondScore() const
;
private:
/*_
*/
void registerComponents_()
;
};
} // namespace BALL
#endif // BALL_SCORING_FUNCTIONS_SLICKSCORE_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
system.h
BALL::Molecule
Definition molecule.h:31
BALL::Options
Definition options.h:48
BALL::SLICKScore::SLICKScore
SLICKScore()
BALL::SLICKScore::clear
virtual void clear()
BALL::SLICKScore::getCHPIScore
double getCHPIScore() const
BALL::SLICKScore::getPolarSolvationScore
double getPolarSolvationScore() const
BALL::SLICKScore::getHydrogenBondScore
double getHydrogenBondScore() const
BALL::SLICKScore::setup
bool setup()
BALL::SLICKScore::getVDWScore
double getVDWScore() const
BALL::SLICKScore::getNonpolarSolvationScore
double getNonpolarSolvationScore() const
BALL::ScoringFunction::ScoringFunction
ScoringFunction()
common.h
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
hashMap.h
BALL
Definition constants.h:13
scoringFunction.h
BALL::SLICKScore::Default
Definition slickScore.h:65
BALL::SLICKScore::Default::POLAR
static const float POLAR
Definition slickScore.h:85
BALL::SLICKScore::Default::CONST
static const float CONST
Definition slickScore.h:69
BALL::SLICKScore::Default::HB
static const float HB
Definition slickScore.h:77
BALL::SLICKScore::Default::VDW
static const float VDW
Definition slickScore.h:81
BALL::SLICKScore::Default::CHPI
static const float CHPI
Definition slickScore.h:73
BALL::SLICKScore::Option
Definition slickScore.h:38
BALL::SLICKScore::Option::CHPI
static const char * CHPI
Definition slickScore.h:45
BALL::SLICKScore::Option::VDW
static const char * VDW
Definition slickScore.h:53
BALL::SLICKScore::Option::CONST
static const char * CONST
Definition slickScore.h:41
BALL::SLICKScore::Option::HB
static const char * HB
Definition slickScore.h:49
BALL::SLICKScore::Option::POLAR
static const char * POLAR
Definition slickScore.h:57