Evaluator

[ ligand_pharma | Source | Keywords | Summary | Ancestors | All Members | Descendants ]

Quick Index

KEYWORD

AUTHORS

CHANGES LOG

GOALS

USAGE

Class Summary

Back to the top of Evaluator

KEYWORD

Back to the top of Evaluator

AUTHORS

Back to the top of Evaluator

CHANGES LOG

Back to the top of Evaluator

GOALS

Back to the top of Evaluator

USAGE

Back to the top of Evaluator

void init(const vector< const FeaturedMolecule *>& nativeLigandMolecules);

  static void init(const vector< const FeaturedMolecule *>& nativeLigandMolecules);

Back to the top of Evaluator

void cluster();

  static void cluster();

Back to the top of Evaluator

vector< float> pairwiseFeatureRMSDs(const MultipleResult& multipleResult);

  static vector< float> pairwiseFeatureRMSDs(const MultipleResult& multipleResult);

Back to the top of Evaluator

float pairwiseFeatureRMSD(const PairwiseResult& pairwiseResult, int featuresBitset);

  static float pairwiseFeatureRMSD(const PairwiseResult& pairwiseResult, int featuresBitset);

Back to the top of Evaluator

void evaluateMultipleResult(const MultipleResult& multipleResult, unsigned int numOfMolsInCluster, EvalData& evalData);

  static void evaluateMultipleResult(const MultipleResult& multipleResult, unsigned int numOfMolsInCluster, EvalData& evalData);

Back to the top of Evaluator

void evaluateMultipleResults(const vector< const MultipleResultCluster*>& results, ostream& outFile);

  static void evaluateMultipleResults(const vector< const MultipleResultCluster*>& results, ostream& outFile);

Back to the top of Evaluator

void findRefMAs(const vector< vector< const MultipleResultCluster*> >& multipleResultClusters, ostream& outFile);

Print details on the reference pharmacophores found in the given set of multiple result clusters.

  static void findRefMAs(const vector< vector< const MultipleResultCluster*> >& multipleResultClusters, 
			 ostream& outFile);

Back to the top of Evaluator

bool isFound(const RefMARepresentor& refMA, const MultipleResultCluster& multipleResultCluster, ostream& outFile);

Returns true if the pharmacophore represented by the given reference multiple alignment (refMA) is also represented by one of the multiple alignments in the given multiple results cluster.

  static bool isFound(const RefMARepresentor& refMA, 
		      const MultipleResultCluster& multipleResultCluster, 
		      ostream& outFile); 

Back to the top of Evaluator

bool isFound(const RefMARepresentor& refMA, const vector< const MultipleResultCluster*>& multipleResultClusters, ostream& outFile);

Returns true if the pharmacophore represented by the given reference multiple alignment (refMA) is also represented by one of the multiple alignments in one of the given multiple results clusters.

  static bool isFound(const RefMARepresentor& refMA,
		      const vector< const MultipleResultCluster*>& multipleResultClusters,
		      ostream& outFile);

Back to the top of Evaluator

vector< float> pairwiseAtomRMSDs(const MultipleResult& multipleResult);

  static vector< float> pairwiseAtomRMSDs(const MultipleResult& multipleResult);

Back to the top of Evaluator

float pairwiseAtomRMSD(const PairwiseResult& pairwiseResult, int featuresBitset);

  static float pairwiseAtomRMSD(const PairwiseResult& pairwiseResult, int featuresBitset);

Back to the top of Evaluator

unsigned int countHits(const MultipleResult& multipleResult, const RigidTrans3& trans);

  static unsigned int countHits(const MultipleResult& multipleResult, const RigidTrans3& trans);

Back to the top of Evaluator

vector< PivotRMSDEvaluator> pivotEvaluators_;

  static vector< PivotRMSDEvaluator> pivotEvaluators_; // one evaluator per pivot

Back to the top of Evaluator

vector< const RefMARepresentor *> refRepresentors_;

  static vector< const RefMARepresentor *> refRepresentors_;

Back to the top of Evaluator

vector< const FeaturedMolecule *> nativeLigandMolecules_;

  static vector< const FeaturedMolecule *> nativeLigandMolecules_;

Back to the top of Evaluator

hash_map < int , int> mapMolIDtoEntry_;

  static hash_map < int , int> mapMolIDtoEntry_;

Back to the top of Evaluator

bool isTestMode_;

 static bool isTestMode_;

Back to the top of Evaluator

All Members

Back to the top of Evaluator

Ancestors

Back to the top of Evaluator

Descendants

Back to the top of Evaluator