7 #ifndef BALL_DOCKING_COMMON_DOCKRESULT_H 8 #define BALL_DOCKING_COMMON_DOCKRESULT_H 10 #ifndef BALL_DATATYPE_OPTIONS_H 14 #ifndef BALL_DOCKING_COMMON_CONFORMATIONSET_H 82 const String& getDockingAlgorithm()
const 87 const Options& getDockingOptions()
const 104 void sortBy(
Index scoring_index);
108 Index isSortedBy()
const 120 const vector < ConformationSet::Conformation > getScores(
Position i)
const;
134 Size numberOfScorings()
const 142 void addScoring(
const String& name,
const Options& options, vector < ConformationSet::Conformation > scores)
162 bool writeDockResult(
const String& filename)
170 bool writeDockResult(std::ostream& file)
const 179 bool readDockResult(
const String& filename)
187 bool readDockResult(std::istream& file)
227 Scoring_(
const String& name,
const Options& options,
const vector<float>& scores,
const vector<Index>& snapshot_order)
throw();
BALL_EXPORT std::ostream & operator<<(std::ostream &os, const Exception::GeneralException &e)
vector< Scoring_ > scorings_
String docking_algorithm_
std::istream & operator>>(std::istream &is, TRegularData1D< ValueType > &grid)
Input operator.
ConformationSet * conformation_set_
std::pair< Index, float > Conformation
vector< Index > snapshot_order_