35 #ifndef OPENMS_CHEMISTRY_RESIDUEDB_H
36 #define OPENMS_CHEMISTRY_RESIDUEDB_H
46 class ResidueModification;
92 Size getNumberOfResidues()
const;
95 Size getNumberOfModifiedResidues()
const;
122 const std::set<const Residue *> getResidues(
const String & residue_set =
"All")
const;
125 const std::set<String> & getResidueSets()
const;
128 void setResidues(
const String & filename);
131 void addResidue(
const Residue & residue);
137 bool hasResidue(
const String & name)
const;
141 bool hasResidue(
const Residue * residue)
const;
176 void readResiduesFromFile_(
const String & filename);
185 void clearResidues_();
188 void buildResidueNames_();
190 void addResidue_(
Residue * residue);
ResidueConstIterator beginResidue() const
Definition: ResidueDB.h:151
A more convenient string class.
Definition: String.h:56
Map< String, std::set< const Residue * > > residues_by_set_
Definition: ResidueDB.h:204
Representation of a residue.
Definition: Residue.h:64
std::set< const Residue * > const_residues_
Definition: ResidueDB.h:198
Map< String, Map< String, Residue * > > residue_mod_names_
Definition: ResidueDB.h:194
static ResidueDB * getInstance()
this member function serves as a replacement of the constructor
Definition: ResidueDB.h:72
std::set< Residue * > residues_
Definition: ResidueDB.h:196
std::set< const Residue * >::const_iterator ResidueConstIterator
Definition: ResidueDB.h:68
ResidueIterator endResidue()
Definition: ResidueDB.h:149
std::set< const Residue * > const_modified_residues_
Definition: ResidueDB.h:202
std::set< Residue * >::iterator ResidueIterator
Definition: ResidueDB.h:67
residue data base which holds residues
Definition: ResidueDB.h:60
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:144
std::set< String > residue_sets_
Definition: ResidueDB.h:206
ResidueConstIterator endResidue() const
Definition: ResidueDB.h:153
Map< String, Residue * > residue_names_
Definition: ResidueDB.h:192
std::set< Residue * > modified_residues_
Definition: ResidueDB.h:200
Map class based on the STL map (containing serveral convenience functions)
Definition: Map.h:50
ResidueIterator beginResidue()
Definition: ResidueDB.h:147