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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_GRAIL_FEATUREINTERACTIONSCOREGRIDCALCULATOR_HPP
30 #define CDPL_GRAIL_FEATUREINTERACTIONSCOREGRIDCALCULATOR_HPP
49 template <
typename PT,
typename CT,
typename ST>
56 class FeatureContainer;
70 static constexpr
double DEF_DISTANCE_CUTOFF = 10.0;
72 typedef std::shared_ptr<FeatureInteractionScoreGridCalculator>
SharedPointer;
131 typedef std::vector<const Pharm::Feature*> FeatureList;
132 typedef Internal::Octree<Math::Vector3D, Math::Vector3DArray, double> Octree;
133 typedef std::shared_ptr<Octree> OctreePtr;
134 typedef std::vector<std::size_t> FeatureIndexList;
136 FeatureList tgtFeatures;
144 FeatureIndexList featureIndices;
150 #endif // CDPL_GRAIL_FEATUREINTERACTIONSCOREGRIDCALCULATOR_HPP
void setFeatureSelectionPredicate(const FeaturePredicate &pred)
Definition of the class CDPL::Math::VectorArray.
Definition: FeatureInteractionScoreGridCalculator.hpp:88
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
FeatureInteractionScoreGridCalculator(const FeatureInteractionScoreGridCalculator &calc)
double getDistanceCutoff() const
bool scoresNormalized() const
FeatureInteractionScoreGridCalculator(const ScoringFunction &func)
std::function< double(const Math::Vector3D &, const Pharm::Feature &)> ScoringFunction
Definition: FeatureInteractionScoreGridCalculator.hpp:75
Definition of a spatial grid data type.
const ScoreCombinationFunction & getScoreCombinationFunction() const
FeatureContainer.
Definition: FeatureContainer.hpp:53
FeatureInteractionScoreGridCalculator & operator=(const FeatureInteractionScoreGridCalculator &calc)
void setScoringFunction(const ScoringFunction &func)
GridElementSum< E >::ResultType sum(const GridExpression< E > &e)
Definition: GridExpression.hpp:416
void setDistanceCutoff(double dist)
FeatureInteractionScoreGridCalculator(const ScoringFunction &scoring_func, const ScoreCombinationFunction &comb_func)
const FeaturePredicate & getFeatureSelectionPredicate() const
SpatialGrid.
Definition: SpatialGrid.hpp:47
Definition of the preprocessor macro CDPL_GRAIL_API.
void normalizeScores(bool normalize)
The namespace of the Chemical Data Processing Library.
MatrixNormInfinity< E >::ResultType normInf(const MatrixExpression< E > &e)
Definition: MatrixExpression.hpp:917
std::shared_ptr< FeatureInteractionScoreGridCalculator > SharedPointer
Definition: FeatureInteractionScoreGridCalculator.hpp:72
~FeatureInteractionScoreGridCalculator()
FeatureInteractionScoreGridCalculator.
Definition: FeatureInteractionScoreGridCalculator.hpp:67
std::function< bool(const Pharm::Feature &)> FeaturePredicate
Definition: FeatureInteractionScoreGridCalculator.hpp:74
#define CDPL_GRAIL_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
double operator()(const Math::DVector &scores) const
Definition: FeatureInteractionScoreGridCalculator.hpp:81
Definition: FeatureInteractionScoreGridCalculator.hpp:79
void calculate(const Pharm::FeatureContainer &tgt_ftrs, Grid::DSpatialGrid &grid)
const ScoringFunction & getScoringFunction() const
Feature.
Definition: Feature.hpp:48
std::function< double(const Math::DVector &)> ScoreCombinationFunction
Definition: FeatureInteractionScoreGridCalculator.hpp:76
void setScoreCombinationFunction(const ScoreCombinationFunction &func)
FeatureInteractionScoreGridCalculator()
Definition of vector data types.
double operator()(const Math::DVector &scores) const
Definition: FeatureInteractionScoreGridCalculator.hpp:90