BALL 1.5.0
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result.h
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1// ----------------------------------------------------
2// $Maintainer: Marc Röttig $
3// $Authors: Marc Röttig, Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_DOCKING_RESULT_H
7#define BALL_DOCKING_RESULT_H
8
11#include <vector>
12#include <map>
13
14
15namespace BALL
16{
22 {
23 public:
24
25 enum BALL_EXPORT Method
26 {
27 UNKNOWN = -1,
34 MOLECULE_CHECK
35 };
36
38 {
39 public:
41 ResultData(int result_type);
50 void setScoringMethod(int method);
51 bool hasScoringMethod() const;
52 int getScoringMethod() const;
53 void setEnergy(double e);
54 double getEnergy() const;
55 bool hasEnergy() const;
56 bool check() const;
59 private:
60 Conformation* conformation;
61 bool has_rec_id;
62 bool has_lig_id;
63 bool has_energy;
64 bool has_method;
65 String rec_conf_id;
66 String lig_conf_id;
67 int scoringmethod;
68 double energy;
69 int resulttype;
70 };
71
72 static Result::Method getMethod(int i);
79
80 /* Constructor.
81 */
82 Result(const Result::Method& _method);
83
85 Result(const Result& res);
86
88 Result(const Result& res, const HashSet<String>& IDs);
89
90 /* Destructor.
91 */
92 virtual ~Result();
93
96 void clear();
97
99 void operator = (const Result& res);
100
102 void operator += (const Result& res);
103
107 Result::Method getMethod();
108
112 String getMethodString();
113
117 void setMethod(Result::Method _method);
118
122 const vector < String > * getInputConformations();
123
129 Conformation* getInputConformer(Ligand* lig);
130
136 Conformation* getFirstOutputConformation(Ligand* lig);
137
142 vector < Result::ResultData > getOutputConformations(Ligand* lig);
143
144 const HashSet<String>* getInputIds();
145 HashSet<String> getOutputIds();
146 ResultData getOutputData(String id);
147 bool hasOutputData(String id);
148
153 void add(Conformation* lig_conf_in, ResultData &rd);
154
162 void add(Conformation* lig_conf_in, Conformation* lig_conf_out, int scoringmethod, double energy, Conformation* rec_conf);
163
164 void add(const String& lig_conf_in, const String& lig_conf_out, int scoringmethod, double energy, const String& rec_conf);
165
170 void add(String lig_conf_id_in, Result::ResultData &rd);
171
176 const vector<Result::ResultData>* get(String inpose_id);
177
178 static String toString(const ResultData &rd);
179
181 void erase(const FlexibleMolecule* flexmol);
182
183 void erase(const String& ID);
184
185 void sort(const list<String>& input_order, list<String>& output_order);
186
187 void setTimestamp(const String& timestamp);
188
189 const String& getTimestamp();
190
191 void setDescription(const String& text);
192
193 const String& getDescription();
194
195 void setToolInfo(const String& toolinfo);
196
197 const String& getToolInfo();
198
199 const HashMap<String, vector<ResultData> >* getData();
200
201 protected:
202
203 String timestamp_;
204 String toolinfo_;
205 Result::Method method;
206 HashMap<String, vector<ResultData> > result_data_;
207 HashMap<String, ResultData> result_output_data_;
208 vector < String > input_conformations_;
209 HashSet < String > input_conformations_map_;
210
212 String description_;
213 };
214}
215#endif /* BALL_DOCKING_RESULT_H */
#define BALL_CREATE(name)
Definition create.h:62
RESCORING
Definition result.h:31
RECEPTORIMPORT
Definition result.h:28
DOCKING
Definition result.h:30
MDRESCORING
Definition result.h:32
CONSENSUSRESCORING
Definition result.h:33
UNKNOWN
Definition result.h:27
LIGANDIMPORT
Definition result.h:29
HashMap class based on the STL map (containing serveral convenience functions)
Definition hashMap.h:74
static Result::Method getMethod(int i)
static Result * makeReceptorImportResult()
static Result * makeRescoringResult()
static Result * makeLigandImportResult()
static Result * makeDockingResult()
int getScoringMethod() const
bool hasLigandConformationId() const
double getEnergy() const
void setLigandConformation(Conformation *conf)
ResultData(int result_type)
void setReceptorConformation(Conformation *conf)
Conformation * getConformation()
void setReceptorConformationId(String id)
void setLigandConformationId(String id)
String getLigandConformationId() const
bool hasReceptorConformationId() const
void setConformation(Conformation *conf)
void setScoringMethod(int method)
void setEnergy(double e)
String getReceptorConformationId() const
bool hasScoringMethod() const
#define BALL_EXPORT