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aromaticRingStacking.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Slick-development Team, Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H
#define BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H
#include <BALL/QSAR/aromaticityProcessor.h>
#include <BALL/QSAR/ringPerceptionProcessor.h>
#include <BALL/SCORING/COMMON/scoringComponent.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/DATATYPE/options.h>
#include <BALL/SCORING/COMPONENTS/CHPI.h>
namespace BALL
{
class BALL_EXPORT AromaticRingStacking
: public ScoringComponent
{
public:
struct Option
{
static const String VERBOSITY;
static const String F2F_PLANE_DISTANCE_LOWER;
static const String F2F_PLANE_DISTANCE_UPPER;
static const String F2F_LATERAL_DISPLACEMENT_LOWER;
static const String F2F_LATERAL_DISPLACEMENT_UPPER;
static const String F2E_CENTER_DISTANCE_LOWER;
static const String F2E_CENTER_DISTANCE_UPPER;
static const String SCORING_TOLERANCE;
};
struct Default
{
static const Size VERBOSITY;
static const float F2F_PLANE_DISTANCE_LOWER;
static const float F2F_PLANE_DISTANCE_UPPER;
static const float F2F_LATERAL_DISPLACEMENT_LOWER;
static const float F2F_LATERAL_DISPLACEMENT_UPPER;
static const float F2E_CENTER_DISTANCE_LOWER;
static const float F2E_CENTER_DISTANCE_UPPER;
static const float SCORING_TOLERANCE;
};
AromaticRingStacking();
AromaticRingStacking(ScoringFunction& sf);
AromaticRingStacking(const AromaticRingStacking& ars);
~AromaticRingStacking();
void clear();
virtual bool setup(Options& options);
void setupLigand();
void update(const vector<std::pair<Atom*, Atom*> >& /*atom_pairs*/);
virtual double updateScore();
private:
TimeStamp update_time_stamp_;
std::vector< std::pair<const CHPI::AromaticRing*, const CHPI::AromaticRing*> > possible_interactions_;
std::vector<CHPI::AromaticRing*> receptor_rings_;
std::vector<CHPI::AromaticRing*> ligand_rings_;
float f2f_plane_distance_lower_;
float f2f_plane_distance_upper_;
float f2f_lateral_displacemant_lower_;
float f2f_lateral_displacemant_upper_;
float f2e_center_distance_lower_;
float f2e_center_distance_upper_;
//_ The tolerance for judging angles to be "equal"
float angle_tolerance_;
float distance_cutoff_;
//_ The tolerance area for creating scores instead of simply counted
//_ interactions.
float scoring_tolerance_;
bool valid_;
RingPerceptionProcessor rp_;
AromaticityProcessor ap_;
};
}
#endif // BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H
CHPI.h
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
aromaticityProcessor.h
BALL::AromaticRingStacking::updateScore
virtual double updateScore()
BALL::AromaticRingStacking::AromaticRingStacking
AromaticRingStacking(ScoringFunction &sf)
BALL::AromaticRingStacking::~AromaticRingStacking
~AromaticRingStacking()
BALL::AromaticRingStacking::AromaticRingStacking
AromaticRingStacking(const AromaticRingStacking &ars)
BALL::AromaticRingStacking::setup
virtual bool setup(Options &options)
BALL::AromaticRingStacking::setupLigand
void setupLigand()
BALL::AromaticRingStacking::update
void update(const vector< std::pair< Atom *, Atom * > > &)
BALL::AromaticRingStacking::clear
void clear()
BALL::AromaticRingStacking::AromaticRingStacking
AromaticRingStacking()
BALL::AromaticityProcessor
This processor provides methods for detection and assignment of aromaticity.
Definition aromaticityProcessor.h:30
BALL::Options
Definition options.h:48
BALL::RingPerceptionProcessor
Definition ringPerceptionProcessor.h:38
BALL::ScoringComponent::ScoringComponent
ScoringComponent()
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL::String
Definition string.h:57
BALL::TimeStamp
Definition timeStamp.h:172
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
options.h
ringPerceptionProcessor.h
scoringComponent.h
scoringFunction.h
BALL::AromaticRingStacking::Default
Definition aromaticRingStacking.h:36
BALL::AromaticRingStacking::Default::F2E_CENTER_DISTANCE_LOWER
static const float F2E_CENTER_DISTANCE_LOWER
Definition aromaticRingStacking.h:42
BALL::AromaticRingStacking::Default::F2E_CENTER_DISTANCE_UPPER
static const float F2E_CENTER_DISTANCE_UPPER
Definition aromaticRingStacking.h:43
BALL::AromaticRingStacking::Default::VERBOSITY
static const Size VERBOSITY
Definition aromaticRingStacking.h:37
BALL::AromaticRingStacking::Default::F2F_LATERAL_DISPLACEMENT_UPPER
static const float F2F_LATERAL_DISPLACEMENT_UPPER
Definition aromaticRingStacking.h:41
BALL::AromaticRingStacking::Default::F2F_LATERAL_DISPLACEMENT_LOWER
static const float F2F_LATERAL_DISPLACEMENT_LOWER
Definition aromaticRingStacking.h:40
BALL::AromaticRingStacking::Default::F2F_PLANE_DISTANCE_UPPER
static const float F2F_PLANE_DISTANCE_UPPER
Definition aromaticRingStacking.h:39
BALL::AromaticRingStacking::Default::SCORING_TOLERANCE
static const float SCORING_TOLERANCE
Definition aromaticRingStacking.h:44
BALL::AromaticRingStacking::Default::F2F_PLANE_DISTANCE_LOWER
static const float F2F_PLANE_DISTANCE_LOWER
Definition aromaticRingStacking.h:38
BALL::AromaticRingStacking::Option
Definition aromaticRingStacking.h:24
BALL::AromaticRingStacking::Option::F2E_CENTER_DISTANCE_UPPER
static const String F2E_CENTER_DISTANCE_UPPER
Definition aromaticRingStacking.h:31
BALL::AromaticRingStacking::Option::F2F_LATERAL_DISPLACEMENT_UPPER
static const String F2F_LATERAL_DISPLACEMENT_UPPER
Definition aromaticRingStacking.h:29
BALL::AromaticRingStacking::Option::SCORING_TOLERANCE
static const String SCORING_TOLERANCE
Definition aromaticRingStacking.h:32
BALL::AromaticRingStacking::Option::F2F_PLANE_DISTANCE_UPPER
static const String F2F_PLANE_DISTANCE_UPPER
Definition aromaticRingStacking.h:27
BALL::AromaticRingStacking::Option::F2E_CENTER_DISTANCE_LOWER
static const String F2E_CENTER_DISTANCE_LOWER
Definition aromaticRingStacking.h:30
BALL::AromaticRingStacking::Option::VERBOSITY
static const String VERBOSITY
Definition aromaticRingStacking.h:25
BALL::AromaticRingStacking::Option::F2F_LATERAL_DISPLACEMENT_LOWER
static const String F2F_LATERAL_DISPLACEMENT_LOWER
Definition aromaticRingStacking.h:28
BALL::AromaticRingStacking::Option::F2F_PLANE_DISTANCE_LOWER
static const String F2F_PLANE_DISTANCE_LOWER
Definition aromaticRingStacking.h:26