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lipophilic.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Slick-development Team, Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMPONENTS_LIPOPHILIC_H
#define BALL_SCORING_COMPONENTS_LIPOPHILIC_H
#include <BALL/SCORING/COMMON/scoringComponent.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/SCORING/COMPONENTS/fresnoTypes.h>
namespace BALL
{
class BALL_EXPORT Lipophilic : public ScoringComponent
{
public:
struct Option
{
static const char* LIPO_R1_OFFSET;
static const char* LIPO_R2_OFFSET;
static const char* CREATE_INTERACTIONS_FILE;
static const char* VERBOSITY;
};
struct Default
{
static const float LIPO_R1_OFFSET;
static const float LIPO_R2_OFFSET;
static const bool CREATE_INTERACTIONS_FILE;
static const Size VERBOSITY;
};
Lipophilic(ScoringFunction& sf);
Lipophilic(const Lipophilic& li);
virtual ~Lipophilic();
const Lipophilic& operator = (const Lipophilic& li)
throw();
virtual void clear()
throw();
bool operator == (const Lipophilic& li) const
throw();
bool setup();
void setupLigand();
void update(const AtomPairVector& pair_vector);
double updateScore();
private:
/*_
*/
AtomPairVector possible_lipophilic_interactions_;
/*_ This length will be added to the sum of the van-der-Waals radii for
obtaining the lower bound of the scoring function.
*/
double r1_offset_;
/*_ The upper bound for the scoring function is obtained by adding a
constant to the lower bound.
*/
double r2_offset_;
bool write_interactions_file_;
Size verbosity_;
bool isTypeKnown(Atom* atom);
Size getType(Atom* atom);
FresnoTypes* receptor_fresno_types_;
FresnoTypes* ligand_fresno_types_;
};
} // namespace BALL
#endif // BALL_SCORING_COMPONENTS_LIPOPHILIC_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::Atom
Definition atom.h:90
BALL::FresnoTypes
Definition fresnoTypes.h:16
BALL::Lipophilic::Lipophilic
Lipophilic(ScoringFunction &sf)
BALL::Lipophilic::updateScore
double updateScore()
BALL::Lipophilic::~Lipophilic
virtual ~Lipophilic()
BALL::Lipophilic::update
void update(const AtomPairVector &pair_vector)
BALL::Lipophilic::Lipophilic
Lipophilic(const Lipophilic &li)
BALL::Lipophilic::setupLigand
void setupLigand()
BALL::Lipophilic::setup
bool setup()
BALL::Lipophilic::clear
virtual void clear()
BALL::ScoringComponent::ScoringComponent
ScoringComponent()
BALL::ScoringFunction
Definition scoringFunction.h:29
fresnoTypes.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::AtomPairVector
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
Definition scoringFunction.h:24
scoringComponent.h
scoringFunction.h
BALL::Lipophilic::Default
Definition lipophilic.h:44
BALL::Lipophilic::Default::LIPO_R2_OFFSET
static const float LIPO_R2_OFFSET
Definition lipophilic.h:51
BALL::Lipophilic::Default::VERBOSITY
static const Size VERBOSITY
Definition lipophilic.h:59
BALL::Lipophilic::Default::LIPO_R1_OFFSET
static const float LIPO_R1_OFFSET
Definition lipophilic.h:47
BALL::Lipophilic::Default::CREATE_INTERACTIONS_FILE
static const bool CREATE_INTERACTIONS_FILE
Definition lipophilic.h:55
BALL::Lipophilic::Option
Definition lipophilic.h:23
BALL::Lipophilic::Option::LIPO_R2_OFFSET
static const char * LIPO_R2_OFFSET
Definition lipophilic.h:30
BALL::Lipophilic::Option::LIPO_R1_OFFSET
static const char * LIPO_R1_OFFSET
Definition lipophilic.h:26
BALL::Lipophilic::Option::CREATE_INTERACTIONS_FILE
static const char * CREATE_INTERACTIONS_FILE
Definition lipophilic.h:34
BALL::Lipophilic::Option::VERBOSITY
static const char * VERBOSITY
Definition lipophilic.h:38