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slickEnergy.h
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// $Id: slickEnergy.h,v 1.4 2006/05/21 18:15:28 anker Exp $
#ifndef BALL_SCORING_FUNCTIONS_SLICKENERGY_H
#define BALL_SCORING_FUNCTIONS_SLICKENERGY_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_MOLMEC_COMMON_SCORING_FUNCTION_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 SLICKEnergy : public ScoringFunction
{
public:
struct Option
{
static const char* CONST;
static const char* CHPI;
static const char* HB;
static const char* VDW;
static const char* NONPOLAR;
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 NONPOLAR;
static const float POLAR;
};
BALL_CREATE(SLICKEnergy)
SLICKEnergy();
SLICKEnergy(Molecule& protein, Molecule& ligand);
SLICKEnergy(Molecule& protein, Molecule& ligand,
Options& options);
SLICKEnergy(const SLICKEnergy& slick);
virtual ~SLICKEnergy();
const SLICKEnergy& operator = (const SLICKEnergy& slick);
virtual void clear();
bool setup();
double getCHPIScore() const;
double getHydrogenBondScore() const;
double getVDWScore() const;
double getPolarSolvationScore() const;
double getNonpolarSolvationScore() const;
private:
void registerComponents_();
};
} // namespace BALL
#endif // BALL_SCORING_FUNCTIONS_SLICKENERGY_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::SLICKEnergy::getVDWScore
double getVDWScore() const
BALL::SLICKEnergy::getCHPIScore
double getCHPIScore() const
BALL::SLICKEnergy::getPolarSolvationScore
double getPolarSolvationScore() const
BALL::SLICKEnergy::SLICKEnergy
SLICKEnergy()
BALL::SLICKEnergy::getNonpolarSolvationScore
double getNonpolarSolvationScore() const
BALL::SLICKEnergy::setup
bool setup()
BALL::SLICKEnergy::clear
virtual void clear()
BALL::SLICKEnergy::getHydrogenBondScore
double getHydrogenBondScore() 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::SLICKEnergy::Default
Definition slickEnergy.h:68
BALL::SLICKEnergy::Default::CHPI
static const float CHPI
Definition slickEnergy.h:75
BALL::SLICKEnergy::Default::POLAR
static const float POLAR
Definition slickEnergy.h:91
BALL::SLICKEnergy::Default::CONST
static const float CONST
Definition slickEnergy.h:71
BALL::SLICKEnergy::Default::NONPOLAR
static const float NONPOLAR
Definition slickEnergy.h:87
BALL::SLICKEnergy::Default::HB
static const float HB
Definition slickEnergy.h:79
BALL::SLICKEnergy::Default::VDW
static const float VDW
Definition slickEnergy.h:83
BALL::SLICKEnergy::Option
Definition slickEnergy.h:37
BALL::SLICKEnergy::Option::CHPI
static const char * CHPI
Definition slickEnergy.h:44
BALL::SLICKEnergy::Option::HB
static const char * HB
Definition slickEnergy.h:48
BALL::SLICKEnergy::Option::POLAR
static const char * POLAR
Definition slickEnergy.h:60
BALL::SLICKEnergy::Option::CONST
static const char * CONST
Definition slickEnergy.h:40
BALL::SLICKEnergy::Option::VDW
static const char * VDW
Definition slickEnergy.h:52
BALL::SLICKEnergy::Option::NONPOLAR
static const char * NONPOLAR
Definition slickEnergy.h:56