#include <BALL/STRUCTURE/DOCKING/dockResult.h>
Classes | |
| class | Compare_ |
| class | Scoring_ |
Public Member Functions | |
Constructors and Destructors | |
| DockResult () | |
| DockResult (const String &docking_algorithm, ConformationSet *conformation_set, const Options &docking_options) | |
| DockResult (const DockResult &dock_res) | |
| virtual | ~DockResult () |
Assignment | |
| const DockResult & | operator= (const DockResult &dock_res) |
Accessors: inspectors and mutators | |
| void | setConformationSet (ConformationSet *conformation_set) |
| const String & | getDockingAlgorithm () const |
| const Options & | getDockingOptions () const |
| const ConformationSet * | getConformationSet () const |
| ConformationSet * | getConformationSet () |
| void | sortBy (Index scoring_index) throw (Exception::IndexOverflow) |
| Index | isSortedBy () const |
| float | operator() (Position i, Position j) throw (Exception::IndexOverflow) |
| const vector < ConformationSet::Conformation > | getScores (Position i) const throw (Exception::IndexOverflow) |
| const String & | getScoringName (Position i) const throw (Exception::IndexOverflow) |
| const Options & | getScoringOptions (Position i) const throw (Exception::IndexOverflow) |
| Size | numberOfScorings () const |
| void | addScoring (const String &name, const Options &options, vector< ConformationSet::Conformation > scores) |
| void | deleteScoring (Position i) throw (Exception::IndexOverflow) |
Protected Attributes | |
| String | docking_algorithm_ |
| Options | docking_options_ |
| ConformationSet * | conformation_set_ |
| vector< Scoring_ > | scorings_ |
| Index | sorted_by_ |
Reading and writing | |
| bool | writeDockResult (const String &filename) |
| bool | writeDockResult (std::ostream &file) const |
| bool | readDockResult (const String &filename) |
| bool | readDockResult (std::istream &file) |
| std::ostream & | operator<< (std::ostream &out, const DockResult &dock_res) |
| std::istream & | operator>> (std::istream &in, DockResult &dock_res) |
Result of a (re)docking calculation. the used algorithm and its options, the conformation set which was produced by the algorithm and the scores, names and options of all scoring functions that were used for the ranking / reranking. On the one hand it allows to recieve the scores of a certain scoring, on the other hand it can return scores sorted by another scoring. This offers a simple way to compare the different scores with each other
| BALL::DockResult::DockResult | ( | ) |
Default Constructor
| BALL::DockResult::DockResult | ( | const String & | docking_algorithm, | |
| ConformationSet * | conformation_set, | |||
| const Options & | docking_options | |||
| ) |
Constructor
| BALL::DockResult::DockResult | ( | const DockResult & | dock_res | ) |
Copy constructor
| virtual BALL::DockResult::~DockResult | ( | ) | [virtual] |
Destructor
| void BALL::DockResult::addScoring | ( | const String & | name, | |
| const Options & | options, | |||
| vector< ConformationSet::Conformation > | scores | |||
| ) |
| void BALL::DockResult::deleteScoring | ( | Position | i | ) | throw (Exception::IndexOverflow) |
| ConformationSet* BALL::DockResult::getConformationSet | ( | ) |
Get the conformation set.
| const ConformationSet* BALL::DockResult::getConformationSet | ( | ) | const |
Get the conformation set.
| const String& BALL::DockResult::getDockingAlgorithm | ( | ) | const |
Get the docking algorithm.
| const Options& BALL::DockResult::getDockingOptions | ( | ) | const |
Get the options of the docking algorithm.
| const vector<ConformationSet::Conformation> BALL::DockResult::getScores | ( | Position | i | ) | const throw (Exception::IndexOverflow) |
Returns the scores of scoring i.
| const String& BALL::DockResult::getScoringName | ( | Position | i | ) | const throw (Exception::IndexOverflow) |
Returns the name of scoring function of scoring i.
| const Options& BALL::DockResult::getScoringOptions | ( | Position | i | ) | const throw (Exception::IndexOverflow) |
Returns the scoring function options of scoring i.
| Index BALL::DockResult::isSortedBy | ( | ) | const |
| Size BALL::DockResult::numberOfScorings | ( | ) | const |
Returns the number of scorings.
| float BALL::DockResult::operator() | ( | Position | i, | |
| Position | j | |||
| ) | throw (Exception::IndexOverflow) |
Returns score i of the scoring j in respect of the current sorting indicated by the flag sorted_by_ .
| const DockResult& BALL::DockResult::operator= | ( | const DockResult & | dock_res | ) |
Assignment operator
| bool BALL::DockResult::readDockResult | ( | std::istream & | file | ) |
Read dock result from an istream.
| file | istream |
true if reading was successful.
false otherwise
Reads dock result from a file. Calls readDockResult(std::istream& file) .
| filename | name of the file |
true if reading was successful.
false otherwise
| void BALL::DockResult::setConformationSet | ( | ConformationSet * | conformation_set | ) |
Sets the conformation set.
| void BALL::DockResult::sortBy | ( | Index | scoring_index | ) | throw (Exception::IndexOverflow) |
| bool BALL::DockResult::writeDockResult | ( | std::ostream & | file | ) | const |
Stores dock result in an ostream.
| file | ostream |
true if writing was successful.
false otherwise
Stores dock result in a file. Calls writeDockResult(std::ostream& file) .
| filename | name of the file |
true if writing was successful.
false otherwise
| std::ostream& operator<< | ( | std::ostream & | out, | |
| const DockResult & | dock_res | |||
| ) | [friend] |
Operator to write dock result into an ostream. Calls writeDockResult(std::ostream& file).
| std::istream& operator>> | ( | std::istream & | in, | |
| DockResult & | dock_res | |||
| ) | [friend] |
Operator to read dock result into an istream. Calls readDockResult(std::istream& file) .
ConformationSet* BALL::DockResult::conformation_set_ [protected] |
Conformation set which was produced by the docking algorithm.
String BALL::DockResult::docking_algorithm_ [protected] |
Name of docking algorithm
Options BALL::DockResult::docking_options_ [protected] |
Options of the docking algorithm
vector<Scoring_> BALL::DockResult::scorings_ [protected] |
Vector contains name, options and scores of each scoring function. The scores of each scoring are sorted.
Index BALL::DockResult::sorted_by_ [protected] |
Flag that indicated by which scoring all scorings are sorted -1 corresponds to a sorting by snapshot index It is needed for the operator(i,j)