BALL 1.5.0
residueChecker.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_STRUCTURE_RESIDUECHECKER_H
6#define BALL_STRUCTURE_RESIDUECHECKER_H
7
8#ifndef BALL_MATHS_COMMON_H
9# include <BALL/MATHS/common.h>
10#endif
11
12#ifndef BALL_COMMON_H
13# include <BALL/common.h>
14#endif
15
16#ifndef BALL_CONCEPT_PROCESSOR_H
18#endif
19
20#ifndef BALL_DATATYPE_BITVECTOR_H
22#endif
23
24namespace BALL
25{
26 class FragmentDB;
27 class Residue;
28
127 : public UnaryProcessor<Residue>
128 {
129 public:
130
132
133
136
137
142 {
144 MISSING_ATOMS = 0,
167
168 NUMBER_OF_TESTS
169 };
171
175
179
183
186 ResidueChecker(const ResidueChecker& residue_checker);
187
192
196
199 void enable(TestType t, bool enable = true) ;
200
204
207 void enableSelection() { selection_ = true; }
208
211 void disableSelection() { selection_ = false; }
212
215 bool isSelectionEnabled() { return selection_; }
216
222 bool getStatus() const;
223
224
225
228 bool isEnabled(TestType t) const ;
230
234
237 Processor::Result operator () (Residue& residue);
238
241 bool start();
242
245 bool finish();
246
248
254 bool checkAtomPositions(const Residue& res, const String& res_name)
255 ;
256
259 bool checkCharge(const Residue& res, const String& res_name)
260 ;
261
264 bool checkCompleteness(const Residue& res, const Residue& reference, const String& res_name)
265 ;
266
269 bool checkTemplate(const Residue& res, const Residue& reference, const String& res_name)
270 ;
271
273
274 protected:
275
276 // The fragment database
278
279 // Bool flag indicating whether any of the tests failed
281
282 // A bitvector containing the flags for the tests
284
285 // If this flag is set, all atoms/residues having problems will be selected
287 };
288
289} // namespace BALL
290
291#endif // BALL_STRUCTURE_RESIDUE_CHECKER
#define BALL_CREATE(name)
Definition: create.h:62
Definition: constants.h:13
virtual ~ResidueChecker()
FragmentDB * fragment_db_
ResidueChecker(const ResidueChecker &residue_checker)
void disable(TestType t)
bool checkCharge(const Residue &res, const String &res_name)
bool isEnabled(TestType t) const
ResidueChecker(FragmentDB &fragment_db)
bool getStatus() const
bool checkAtomPositions(const Residue &res, const String &res_name)
void enable(TestType t, bool enable=true)
bool checkCompleteness(const Residue &res, const Residue &reference, const String &res_name)
bool checkTemplate(const Residue &res, const Residue &reference, const String &res_name)
#define BALL_EXPORT
Definition: COMMON/global.h:50