BALL 1.5.0
dockResult.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: dockResult.h,v 1.2.16.2 2007/08/07 16:16:15 bertsch Exp $
5//
6
7#ifndef BALL_DOCKING_COMMON_DOCKRESULT_H
8#define BALL_DOCKING_COMMON_DOCKRESULT_H
9
10#ifndef BALL_DATATYPE_OPTIONS_H
12#endif
13
14#ifndef BALL_DOCKING_COMMON_CONFORMATIONSET_H
16#endif
17
18namespace BALL
19{
30 {
31 public:
32
36
40 throw();
41
44 DockResult(const String& docking_algorithm, ConformationSet* conformation_set,
45 const Options& docking_options)
46 throw();
47
50 DockResult(const DockResult& dock_res)
51 throw();
52
55 virtual ~DockResult()
56 throw();
57
59
63
66 const DockResult& operator = (const DockResult& dock_res)
67 throw();
68
70
74
77 void setConformationSet(ConformationSet* conformation_set)
78 throw();
79
82 const String& getDockingAlgorithm() const
83 throw();
84
87 const Options& getDockingOptions() const
88 throw();
89
92 const ConformationSet* getConformationSet() const
93 throw();
94
97 ConformationSet* getConformationSet()
98 throw();
99
104 void sortBy(Index scoring_index);
105
106 /* Get the number of the scoring by which all scores are sorted displayed
107 */
108 Index isSortedBy() const
109 throw();
110
115 float operator()(Position i, Position j);
116
120 const vector < ConformationSet::Conformation > getScores(Position i) const;
121
125 const String& getScoringName(Position i) const;
126
130 const Options& getScoringOptions(Position i) const;
131
134 Size numberOfScorings() const
135 throw();
136
142 void addScoring(const String& name, const Options& options, vector < ConformationSet::Conformation > scores)
143 throw();
144
148 void deleteScoring(Position i);
149
151
155
162 bool writeDockResult(const String& filename)
163 throw();
164
170 bool writeDockResult(std::ostream& file) const
171 throw();
172
179 bool readDockResult(const String& filename)
180 throw();
181
187 bool readDockResult(std::istream& file)
188 throw();
189
193 friend std::ostream& operator <<(std::ostream& out, const DockResult& dock_res)
194 throw();
195
199 friend std::istream& operator >>(std::istream& in, DockResult& dock_res)
200 throw();
201
203
204 protected:
205
213 {
214 public:
215
218 Scoring_() throw();
219
222 Scoring_(const Scoring_& scoring)
223 throw();
224
227 Scoring_(const String& name, const Options& options, const vector<float>& scores, const vector<Index>& snapshot_order) throw();
228
231 ~Scoring_() throw();
232
235 const Scoring_& operator = (const Scoring_& scoring)
236 throw();
237
240 String name_;
243 Options options_;
247 vector<float> scores_;
251 vector<Index> snapshot_order_;
252 };
253
261 {
262 public:
263
266 Compare_() throw();
267
270 ~Compare_() throw();
271
274 //bool operator() (const std::pair<Index, float>& a, const std::pair<Index, float>& b) const
275 bool operator() (const ConformationSet::Conformation& a, const ConformationSet::Conformation& b) const
276 throw();
277 };
278
281 String docking_algorithm_;
284 Options docking_options_;
287 ConformationSet* conformation_set_;
291 vector<Scoring_> scorings_;
296 Index sorted_by_;
297 };
298
299 std::ostream& operator <<(std::ostream& out, const DockResult& dock_res)
300 throw();
301
302 std::istream& operator >>(std::istream& in, DockResult& dock_res)
303 throw();
304}
305#endif
STL namespace.
Definition: constants.h:13
#define BALL_EXPORT
Definition: COMMON/global.h:50