#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 () |
| const System & | getSystem () const throw () |
| 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_ |
| System | docked_system_ |
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
Definition at line 29 of file dockResult.h.
| 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.
| const System& BALL::DockResult::getSystem | ( | ) | const throw () |
Get the docked system. Note that the system should be considered as a definition of the _topology_ only, i.e. it is not guaranteed to be the best docking result but should only be used as a basis for the ConformationSet contained in this class.
| 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 |
Reads dock result from a file. Calls readDockResult(std::istream& file) .
| filename | name of the file |
| 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 |
Stores dock result in a file. Calls writeDockResult(std::ostream& file) .
| filename | name of the file |
| 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.
Definition at line 295 of file dockResult.h.
System BALL::DockResult::docked_system_ [protected] |
System containing the topology for the ConformationSet.
Definition at line 308 of file dockResult.h.
String BALL::DockResult::docking_algorithm_ [protected] |
Name of docking algorithm
Definition at line 289 of file dockResult.h.
Options BALL::DockResult::docking_options_ [protected] |
Options of the docking algorithm
Definition at line 292 of file dockResult.h.
vector<Scoring_> BALL::DockResult::scorings_ [protected] |
Vector contains name, options and scores of each scoring function. The scores of each scoring are sorted.
Definition at line 299 of file dockResult.h.
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)
Definition at line 304 of file dockResult.h.
1.6.3
