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conformationSet.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_DOCKING_COMMON_CONFORMATIONSET_H
#define BALL_DOCKING_COMMON_CONFORMATIONSET_H
#ifndef BALL_DATATYPE_HASHMAP_H
# include <BALL/DATATYPE/hashMap.h>
#endif
#ifndef BALL_KERNEL_SYSTEM_H
# include <BALL/KERNEL/system.h>
#endif
#ifndef BALL_MOLMEC_COMMON_SNAPSHOT_H
# include <BALL/MOLMEC/COMMON/snapShot.h>
#endif
#ifndef BALL_FORMAT_DCDFILE_H
# include <BALL/FORMAT/DCDFile.h>
#endif
#include <vector>
#include <set>
namespace BALL
{
class BALL_EXPORT ConformationSet
{
public:
typedef std::pair < Index, float > Conformation;
ConformationSet() {};
ConformationSet(const ConformationSet& cs);
ConformationSet(const System& system);
virtual ~ConformationSet() {};
void setup(const System& system);
void add(const float score, const System& conformation);
const System& getSystem() const;
System& getSystem();
void setScoring(std::vector < Conformation > & score);
const std::vector < Conformation > & getScoring() const;
void resetScoring();
const std::vector < SnapShot > & getUnscoredConformations() const;
const SnapShot& operator [] (const Index pos) const;
bool writeDCDFile(const String& filename, const Size num = 0);
bool readDCDFile(const String& filename);
Size size() const;
void setParent(ConformationSet* new_parent){parent_= new_parent;}
ConformationSet* getParent() {return parent_;}
const ConformationSet* getParent() const {return parent_;}
protected:
// Indices of the conformations in the SnapShotManager.
// Sorted according to their score
std::vector < Conformation > snapshot_order_;
System system_;
vector<SnapShot> structures_;
ConformationSet* parent_;
};
}
#endif
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
DCDFile.h
system.h
BALL::ConformationSet::size
Size size() const
BALL::ConformationSet::getUnscoredConformations
const std::vector< SnapShot > & getUnscoredConformations() const
BALL::ConformationSet::add
void add(const float score, const System &conformation)
BALL::ConformationSet::snapshot_order_
std::vector< Conformation > snapshot_order_
Definition conformationSet.h:106
BALL::ConformationSet::getScoring
const std::vector< Conformation > & getScoring() const
BALL::ConformationSet::setParent
void setParent(ConformationSet *new_parent)
Definition conformationSet.h:93
BALL::ConformationSet::ConformationSet
ConformationSet(const ConformationSet &cs)
BALL::ConformationSet::structures_
vector< SnapShot > structures_
Definition conformationSet.h:114
BALL::ConformationSet::parent_
ConformationSet * parent_
Definition conformationSet.h:118
BALL::ConformationSet::getSystem
const System & getSystem() const
BALL::ConformationSet::ConformationSet
ConformationSet()
Definition conformationSet.h:41
BALL::ConformationSet::writeDCDFile
bool writeDCDFile(const String &filename, const Size num=0)
BALL::ConformationSet::ConformationSet
ConformationSet(const System &system)
BALL::ConformationSet::~ConformationSet
virtual ~ConformationSet()
Definition conformationSet.h:47
BALL::ConformationSet::getParent
const ConformationSet * getParent() const
Definition conformationSet.h:97
BALL::ConformationSet::setScoring
void setScoring(std::vector< Conformation > &score)
BALL::ConformationSet::getParent
ConformationSet * getParent()
Definition conformationSet.h:95
BALL::ConformationSet::readDCDFile
bool readDCDFile(const String &filename)
BALL::ConformationSet::Conformation
std::pair< Index, float > Conformation
Definition conformationSet.h:39
BALL::ConformationSet::system_
System system_
Definition conformationSet.h:110
BALL::ConformationSet::setup
void setup(const System &system)
BALL::ConformationSet::resetScoring
void resetScoring()
BALL::ConformationSet::getSystem
System & getSystem()
BALL::SnapShot
Definition snapShot.h:30
BALL::String
Definition string.h:57
BALL::System
Definition KERNEL/system.h:40
hashMap.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::Index
BALL_INDEX_TYPE Index
Definition COMMON/global.h:105
snapShot.h