6 #ifndef BALL_SCORING_COMMON_SCORINGCOMPONENT_H 7 #define BALL_SCORING_COMMON_SCORINGCOMPONENT_H 18 class ScoringFunction;
31 void selectBaseFunction(
String function);
41 virtual void setupLigand();
49 void setName(
const String& name);
51 const String& getTypeName();
55 double getRawScore()
const;
57 double getScaledScore()
const;
61 virtual void update(
const vector<std::pair<Atom*, Atom*> >& pair_vector);
65 virtual double updateScore();
67 virtual void setLigandIntraMolecular(
bool b);
70 bool isLigandIntraMolecular();
76 bool isAtomPairwise();
78 void setCoefficient(
const double& coeff);
80 const double& getCoefficient();
82 void setNormalizationParameters(
double stddev,
double mean);
84 void getNormalizationParameters(
double& stddev,
double& mean);
122 double scaleScore(
double score)
const;
145 #endif // BALL_SCORING_COMMON_SCORINGCOMPONENT_H
ScoringBaseFunction * base_function_
-*- Mode: C++; tab-width: 2; -*-
bool ligand_intra_molecular_
ScoringFunction * scoring_function_