36 #ifndef OPENMS_CHEMISTRY_RESIDUEMODIFICATION_H 37 #define OPENMS_CHEMISTRY_RESIDUEMODIFICATION_H 103 NUMBER_OF_TERM_SPECIFICITY
126 NUMBER_OF_SOURCE_CLASSIFICATIONS
153 void setId(
const String&
id);
157 const String& getId()
const;
166 void setFullId(
const String& full_id =
"");
178 const String& getFullId()
const;
181 void setUniModRecordId(
const Int&
id);
184 const Int& getUniModRecordId()
const;
187 const String getUniModAccession()
const;
190 void setPSIMODAccession(
const String&
id);
193 const String& getPSIMODAccession()
const;
196 void setFullName(
const String& full_name);
199 const String& getFullName()
const;
202 void setName(
const String& name);
205 const String& getName()
const;
221 void setTermSpecificity(
const String& name);
242 void setOrigin(
char origin);
245 char getOrigin()
const;
248 void setSourceClassification(
const String& classification);
260 void setAverageMass(
double mass);
263 double getAverageMass()
const;
266 void setMonoMass(
double mass);
269 double getMonoMass()
const;
272 void setDiffAverageMass(
double mass);
275 double getDiffAverageMass()
const;
278 void setDiffMonoMass(
double mass);
281 double getDiffMonoMass()
const;
284 void setFormula(
const String& composition);
287 const String& getFormula()
const;
296 void setSynonyms(
const std::set<String>& synonyms);
299 void addSynonym(
const String& synonym);
302 const std::set<String>& getSynonyms()
const;
311 void setNeutralLossMonoMass(
double mono_mass);
314 double getNeutralLossMonoMass()
const;
317 void setNeutralLossAverageMass(
double average_mass);
320 double getNeutralLossAverageMass()
const;
326 bool hasNeutralLoss()
const;
330 bool isUserDefined()
const;
382 #endif // OPENMS_CHEMISTRY_RESIDUEMODIFICATION_H EmpiricalFormula neutral_loss_diff_formula_
Definition: ResidueModification.h:374
String formula_
Definition: ResidueModification.h:368
Definition: ResidueModification.h:122
A more convenient string class.
Definition: String.h:57
double neutral_loss_mono_mass_
Definition: ResidueModification.h:376
Definition: ResidueModification.h:117
Definition: ResidueModification.h:115
Definition: ResidueModification.h:113
Definition: ResidueModification.h:124
Representation of a modification.
Definition: ResidueModification.h:77
bool operator==(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:806
char origin_
Definition: ResidueModification.h:356
Definition: ResidueModification.h:121
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
Definition: ResidueModification.h:114
std::set< String > synonyms_
Definition: ResidueModification.h:372
String name_
Definition: ResidueModification.h:352
Definition: ResidueModification.h:119
Definition: ResidueModification.h:116
Definition: ResidueModification.h:123
Definition: ResidueModification.h:118
Definition: ResidueModification.h:112
Definition: ResidueModification.h:111
double mono_mass_
Definition: ResidueModification.h:362
TermSpecificity
Position where the modification is allowed to occur.
Definition: ResidueModification.h:96
Int unimod_record_id_
Definition: ResidueModification.h:348
EmpiricalFormula diff_formula_
Definition: ResidueModification.h:370
TermSpecificity term_spec_
Definition: ResidueModification.h:354
Definition: ResidueModification.h:120
bool operator!=(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:824
SourceClassification classification_
Definition: ResidueModification.h:358
String full_id_
Definition: ResidueModification.h:343
SourceClassification
Classification of the modification.
Definition: ResidueModification.h:108
String psi_mod_accession_
Definition: ResidueModification.h:345
String id_
Definition: ResidueModification.h:341
Definition: ResidueModification.h:125
double average_mass_
Definition: ResidueModification.h:360
int Int
Signed integer type.
Definition: Types.h:103
double diff_mono_mass_
Definition: ResidueModification.h:366
String full_name_
Definition: ResidueModification.h:350
double neutral_loss_average_mass_
Definition: ResidueModification.h:378
double diff_average_mass_
Definition: ResidueModification.h:364