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buriedPolar.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Slick-development Team, Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMPONENTS_BURIEDPOLAR_H
#define BALL_SCORING_COMPONENTS_BURIEDPOLAR_H
#include <BALL/SCORING/COMMON/scoringComponent.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/SCORING/COMPONENTS/fresnoTypes.h>
namespace BALL
{
class BALL_EXPORT BuriedPolar
: public ScoringComponent
{
public:
struct Option
{
static const char* BP_R1_OFFSET;
static const char* BP_R2_OFFSET;
static const char* VERBOSITY;
};
struct Default
{
static const float BP_R1_OFFSET;
static const float BP_R2_OFFSET;
static const Size VERBOSITY;
};
BuriedPolar(ScoringFunction& sf);
BuriedPolar(const BuriedPolar& bp);
virtual ~BuriedPolar();
const BuriedPolar& operator = (const BuriedPolar& bp);
void clear();
bool setup();
void setupLigand();
double updateScore();
void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
private:
AtomPairVector possible_buried_polar_interactions_;
double factor_;
/*_ 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_;
Size verbosity_;
Size getType(Atom* atom);
bool isBackboneAtom(const Atom* atom);
FresnoTypes* receptor_fresno_types_;
FresnoTypes* ligand_fresno_types_;
};
} // namespace BALL
#endif // BALL_SCORING_COMPONENTS_BURIEDPOLAR_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::Atom
Definition atom.h:90
BALL::BuriedPolar::setup
bool setup()
BALL::BuriedPolar::BuriedPolar
BuriedPolar(const BuriedPolar &bp)
BALL::BuriedPolar::update
void update(const vector< std::pair< Atom *, Atom * > > &pair_vector)
BALL::BuriedPolar::updateScore
double updateScore()
BALL::BuriedPolar::setupLigand
void setupLigand()
BALL::BuriedPolar::clear
void clear()
BALL::BuriedPolar::~BuriedPolar
virtual ~BuriedPolar()
BALL::BuriedPolar::BuriedPolar
BuriedPolar(ScoringFunction &sf)
BALL::FresnoTypes
Definition fresnoTypes.h:16
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::BuriedPolar::Default
Definition buriedPolar.h:35
BALL::BuriedPolar::Default::BP_R1_OFFSET
static const float BP_R1_OFFSET
Definition buriedPolar.h:36
BALL::BuriedPolar::Default::VERBOSITY
static const Size VERBOSITY
Definition buriedPolar.h:38
BALL::BuriedPolar::Default::BP_R2_OFFSET
static const float BP_R2_OFFSET
Definition buriedPolar.h:37
BALL::BuriedPolar::Option
Definition buriedPolar.h:26
BALL::BuriedPolar::Option::BP_R1_OFFSET
static const char * BP_R1_OFFSET
Definition buriedPolar.h:27
BALL::BuriedPolar::Option::BP_R2_OFFSET
static const char * BP_R2_OFFSET
Definition buriedPolar.h:28
BALL::BuriedPolar::Option::VERBOSITY
static const char * VERBOSITY
Definition buriedPolar.h:29