BALL 1.5.0
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conformationSet.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_DOCKING_COMMON_CONFORMATIONSET_H
6#define BALL_DOCKING_COMMON_CONFORMATIONSET_H
7
8#ifndef BALL_DATATYPE_HASHMAP_H
10#endif
11
12#ifndef BALL_KERNEL_SYSTEM_H
13# include <BALL/KERNEL/system.h>
14#endif
15
16#ifndef BALL_MOLMEC_COMMON_SNAPSHOT_H
18#endif
19
20#ifndef BALL_FORMAT_DCDFILE_H
21# include <BALL/FORMAT/DCDFile.h>
22#endif
23
24#include <vector>
25#include <set>
26
27namespace BALL
28{
33 {
34 public:
35
39 typedef std::pair < Index, float > Conformation;
40
42
44
45 ConformationSet(const System& system);
46
47 virtual ~ConformationSet() {};
48
51 void setup(const System& system);
52
53 void add(const float score, const System& conformation);
54
55 const System& getSystem() const;
56
58
61 void setScoring(std::vector < Conformation > & score);
62
65 const std::vector < Conformation > & getScoring() const;
66
71
75 const std::vector < SnapShot > & getUnscoredConformations() const;
76
80 const SnapShot& operator [] (const Index pos) const;
81
85 bool writeDCDFile(const String& filename, const Size num = 0);
86
87 bool readDCDFile(const String& filename);
88
91 Size size() const;
92
93 void setParent(ConformationSet* new_parent){parent_= new_parent;}
94
95 ConformationSet* getParent() {return parent_;}
96
97 const ConformationSet* getParent() const {return parent_;}
98
99 protected:
100
104 // Indices of the conformations in the SnapShotManager.
105 // Sorted according to their score
106 std::vector < Conformation > snapshot_order_;
107
111
114 vector<SnapShot> structures_;
115
119 };
120
121}
122#endif
const std::vector< SnapShot > & getUnscoredConformations() const
void add(const float score, const System &conformation)
std::vector< Conformation > snapshot_order_
const std::vector< Conformation > & getScoring() const
void setParent(ConformationSet *new_parent)
ConformationSet(const ConformationSet &cs)
vector< SnapShot > structures_
ConformationSet * parent_
const System & getSystem() const
bool writeDCDFile(const String &filename, const Size num=0)
ConformationSet(const System &system)
const ConformationSet * getParent() const
void setScoring(std::vector< Conformation > &score)
ConformationSet * getParent()
bool readDCDFile(const String &filename)
std::pair< Index, float > Conformation
void setup(const System &system)
#define BALL_EXPORT