35 #ifndef OPENMS_CHEMISTRY_MODIFICATIONSDB_H
36 #define OPENMS_CHEMISTRY_MODIFICATIONSDB_H
46 class ResidueModification;
83 Size getNumberOfModifications()
const;
114 Size findModificationIndex(
const String & mod_name)
const;
120 void getModificationsByDiffMonoMass(std::vector<String> & mods,
DoubleReal mass,
DoubleReal error = 0.0);
123 void getModificationsByDiffMonoMass(std::vector<String> & mods,
const String & residue,
DoubleReal mass,
DoubleReal error = 0.0);
126 void readFromOBOFile(
const String & filename);
129 void readFromUnimodXMLFile(
const String & filename);
132 void getAllSearchModifications(std::vector<String> & modifications);
137 std::vector<ResidueModification *>
mods_;
A more convenient string class.
Definition: String.h:56
Representation of a modification.
Definition: ResidueModification.h:58
std::vector< ResidueModification * > mods_
stores the modifications
Definition: ModificationsDB.h:137
static ModificationsDB * getInstance()
Definition: ModificationsDB.h:72
database which holds all residue modifications from UniMod
Definition: ModificationsDB.h:68
Term_Specificity
Position where the modification is allowed to occur.
Definition: ResidueModification.h:78
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:144
Map class based on the STL map (containing serveral convenience functions)
Definition: Map.h:50
Map< String, std::set< const ResidueModification * > > modification_names_
stores the mappings of (unique) names to the modifications
Definition: ModificationsDB.h:140