35 #ifndef OPENMS_CHEMISTRY_MODIFICATIONSDB_H
36 #define OPENMS_CHEMISTRY_MODIFICATIONSDB_H
47 class ResidueModification;
84 Size getNumberOfModifications()
const;
115 Size findModificationIndex(
const String & mod_name)
const;
121 void getModificationsByDiffMonoMass(std::vector<String> & mods,
double mass,
double error = 0.0);
124 void getModificationsByDiffMonoMass(std::vector<String> & mods,
const String & residue,
double mass,
double error = 0.0);
166 const ResidueModification * getBestModificationsByDiffMonoMass(
const String & residue,
double mass,
double max_error = 0.0);
169 void readFromOBOFile(
const String & filename);
172 void readFromUnimodXMLFile(
const String & filename);
175 void getAllSearchModifications(std::vector<String> & modifications);
180 std::vector<ResidueModification *>
mods_;
A more convenient string class.
Definition: String.h:57
Representation of a modification.
Definition: ResidueModification.h:65
std::vector< ResidueModification * > mods_
stores the modifications
Definition: ModificationsDB.h:180
static ModificationsDB * getInstance()
Definition: ModificationsDB.h:73
database which holds all residue modifications from UniMod
Definition: ModificationsDB.h:69
Term_Specificity
Position where the modification is allowed to occur.
Definition: ResidueModification.h:85
Map class based on the STL map (containing several convenience functions)
Definition: Map.h:51
Map< String, std::set< const ResidueModification * > > modification_names_
stores the mappings of (unique) names to the modifications
Definition: ModificationsDB.h:183