Loading...
Searching...
No Matches
dockResult.h
Go to the documentation of this file.
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: dockResult.h,v 1.2.16.2 2007/08/07 16:16:15 bertsch Exp $
//
#ifndef BALL_DOCKING_COMMON_DOCKRESULT_H
#define BALL_DOCKING_COMMON_DOCKRESULT_H
#ifndef BALL_DATATYPE_OPTIONS_H
# include <BALL/DATATYPE/options.h>
#endif
#ifndef BALL_DOCKING_COMMON_CONFORMATIONSET_H
# include <BALL/DOCKING/COMMON/conformationSet.h>
#endif
namespace BALL
{
class BALL_EXPORT DockResult
{
public:
DockResult()
throw();
DockResult(const String& docking_algorithm, ConformationSet* conformation_set,
const Options& docking_options)
throw();
DockResult(const DockResult& dock_res)
throw();
virtual ~DockResult()
throw();
const DockResult& operator = (const DockResult& dock_res)
throw();
void setConformationSet(ConformationSet* conformation_set)
throw();
const String& getDockingAlgorithm() const
throw();
const Options& getDockingOptions() const
throw();
const ConformationSet* getConformationSet() const
throw();
ConformationSet* getConformationSet()
throw();
void sortBy(Index scoring_index);
/* Get the number of the scoring by which all scores are sorted displayed
*/
Index isSortedBy() const
throw();
float operator()(Position i, Position j);
const vector < ConformationSet::Conformation > getScores(Position i) const;
const String& getScoringName(Position i) const;
const Options& getScoringOptions(Position i) const;
Size numberOfScorings() const
throw();
void addScoring(const String& name, const Options& options, vector < ConformationSet::Conformation > scores)
throw();
void deleteScoring(Position i);
bool writeDockResult(const String& filename)
throw();
bool writeDockResult(std::ostream& file) const
throw();
bool readDockResult(const String& filename)
throw();
bool readDockResult(std::istream& file)
throw();
friend std::ostream& operator <<(std::ostream& out, const DockResult& dock_res)
throw();
friend std::istream& operator >>(std::istream& in, DockResult& dock_res)
throw();
protected:
class Scoring_
{
public:
Scoring_() throw();
Scoring_(const Scoring_& scoring)
throw();
Scoring_(const String& name, const Options& options, const vector<float>& scores, const vector<Index>& snapshot_order) throw();
~Scoring_() throw();
const Scoring_& operator = (const Scoring_& scoring)
throw();
String name_;
Options options_;
vector<float> scores_;
vector<Index> snapshot_order_;
};
class Compare_
{
public:
Compare_() throw();
~Compare_() throw();
//bool operator() (const std::pair<Index, float>& a, const std::pair<Index, float>& b) const
bool operator() (const ConformationSet::Conformation& a, const ConformationSet::Conformation& b) const
throw();
};
String docking_algorithm_;
Options docking_options_;
ConformationSet* conformation_set_;
vector<Scoring_> scorings_;
Index sorted_by_;
};
std::ostream& operator <<(std::ostream& out, const DockResult& dock_res)
throw();
std::istream& operator >>(std::istream& in, DockResult& dock_res)
throw();
}
#endif
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::ConformationSet
Definition conformationSet.h:33
BALL::Conformation
Definition conformation.h:25
BALL::DockResult::Compare_::Compare_
Compare_()
BALL::DockResult::Scoring_
Definition dockResult.h:213
BALL::DockResult::Scoring_::options_
Options options_
Definition dockResult.h:243
BALL::DockResult::Scoring_::scores_
vector< float > scores_
Definition dockResult.h:247
BALL::DockResult::Scoring_::name_
String name_
Definition dockResult.h:240
BALL::DockResult::Scoring_::snapshot_order_
vector< Index > snapshot_order_
Definition dockResult.h:251
BALL::DockResult::Scoring_::Scoring_
Scoring_()
BALL::DockResult
Definition dockResult.h:30
BALL::DockResult::conformation_set_
ConformationSet * conformation_set_
Definition dockResult.h:287
BALL::DockResult::addScoring
void addScoring(const String &name, const Options &options, vector< ConformationSet::Conformation > scores)
BALL::DockResult::DockResult
DockResult()
BALL::DockResult::getDockingOptions
const Options & getDockingOptions() const
BALL::DockResult::getDockingAlgorithm
const String & getDockingAlgorithm() const
BALL::DockResult::readDockResult
bool readDockResult(const String &filename)
BALL::DockResult::getScoringOptions
const Options & getScoringOptions(Position i) const
BALL::DockResult::writeDockResult
bool writeDockResult(const String &filename)
BALL::DockResult::sorted_by_
Index sorted_by_
Definition dockResult.h:296
BALL::DockResult::getScoringName
const String & getScoringName(Position i) const
BALL::DockResult::numberOfScorings
Size numberOfScorings() const
BALL::DockResult::docking_options_
Options docking_options_
Definition dockResult.h:284
BALL::DockResult::isSortedBy
Index isSortedBy() const
BALL::DockResult::getScores
const vector< ConformationSet::Conformation > getScores(Position i) const
BALL::DockResult::getConformationSet
const ConformationSet * getConformationSet() const
BALL::DockResult::deleteScoring
void deleteScoring(Position i)
BALL::DockResult::scorings_
vector< Scoring_ > scorings_
Definition dockResult.h:291
BALL::DockResult::docking_algorithm_
String docking_algorithm_
Definition dockResult.h:281
BALL::DockResult::setConformationSet
void setConformationSet(ConformationSet *conformation_set)
BALL::DockResult::sortBy
void sortBy(Index scoring_index)
BALL::Options
Definition options.h:48
BALL::String
Definition string.h:57
conformationSet.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::Position
BALL_SIZE_TYPE Position
Definition COMMON/global.h:140
BALL::Index
BALL_INDEX_TYPE Index
Definition COMMON/global.h:105
std
STL namespace.
options.h