36 #ifndef OPENMS_CHEMISTRY_RESIDUEMODIFICATION_H 
   37 #define OPENMS_CHEMISTRY_RESIDUEMODIFICATION_H 
   83       NUMBER_OF_TERM_SPECIFICITY
 
  107       NUMBER_OF_SOURCE_CLASSIFICATIONS
 
  136     void setId(
const String & 
id);
 
  140     const String & getId() 
const;
 
  143     void setFullId(
const String & full_id);
 
  146     const String & getFullId() 
const;
 
  149     void setUniModAccession(
const String & 
id);
 
  152     const String & getUniModAccession() 
const;
 
  155     void setPSIMODAccession(
const String & 
id);
 
  158     const String & getPSIMODAccession() 
const;
 
  161     void setFullName(
const String & full_name);
 
  164     const String & getFullName() 
const;
 
  167     void setName(
const String & name);
 
  170     const String & getName() 
const;
 
  173     void setTermSpecificity(Term_Specificity term_spec);
 
  176     void setTermSpecificity(
const String & name);
 
  179     Term_Specificity getTermSpecificity() 
const;
 
  182     String getTermSpecificityName(Term_Specificity = NUMBER_OF_TERM_SPECIFICITY) 
const;
 
  185     void setOrigin(
const String & origin);
 
  188     const String & getOrigin() 
const;
 
  191     void setSourceClassification(
const String & classification);
 
  194     void setSourceClassification(Source_Classification classification);
 
  197     Source_Classification getSourceClassification() 
const;
 
  200     String getSourceClassificationName(Source_Classification classification = NUMBER_OF_SOURCE_CLASSIFICATIONS) 
const;
 
  227     void setFormula(
const String & composition);
 
  230     const String & getFormula() 
const;
 
  239     void setSynonyms(
const std::set<String> & synonyms);
 
  242     void addSynonym(
const String & synonym);
 
  245     const std::set<String> & getSynonyms() 
const;
 
  254     void setNeutralLossMonoMass(
DoubleReal mono_mass);
 
  260     void setNeutralLossAverageMass(
DoubleReal average_mass);
 
  269     bool hasNeutralLoss() 
const;
 
EmpiricalFormula neutral_loss_diff_formula_
Definition: ResidueModification.h:313
String formula_
Definition: ResidueModification.h:307
Definition: ResidueModification.h:99
Definition: ResidueModification.h:100
A more convenient string class. 
Definition: String.h:56
Source_Classification classification_
Definition: ResidueModification.h:297
Definition: ResidueModification.h:106
String origin_
Definition: ResidueModification.h:295
Representation of a modification. 
Definition: ResidueModification.h:58
Definition: ResidueModification.h:105
Definition: ResidueModification.h:103
Definition: ResidueModification.h:102
String unimod_accession_
Definition: ResidueModification.h:287
DoubleReal diff_average_mass_
Definition: ResidueModification.h:303
std::set< String > synonyms_
Definition: ResidueModification.h:311
DoubleReal diff_mono_mass_
Definition: ResidueModification.h:305
Definition: ResidueModification.h:96
String name_
Definition: ResidueModification.h:291
DoubleReal neutral_loss_average_mass_
Definition: ResidueModification.h:317
DoubleReal mono_mass_
Definition: ResidueModification.h:301
DoubleReal average_mass_
Definition: ResidueModification.h:299
Source_Classification
Classification of the modification. 
Definition: ResidueModification.h:89
Definition: ResidueModification.h:97
Definition: ResidueModification.h:95
Definition: ResidueModification.h:101
EmpiricalFormula diff_formula_
Definition: ResidueModification.h:309
Term_Specificity
Position where the modification is allowed to occur. 
Definition: ResidueModification.h:78
Definition: ResidueModification.h:94
Definition: ResidueModification.h:104
Definition: ResidueModification.h:98
String full_id_
Definition: ResidueModification.h:283
Definition: ResidueModification.h:93
DoubleReal neutral_loss_mono_mass_
Definition: ResidueModification.h:315
Term_Specificity term_spec_
Definition: ResidueModification.h:293
String psi_mod_accession_
Definition: ResidueModification.h:285
String id_
Definition: ResidueModification.h:281
Definition: ResidueModification.h:92
String full_name_
Definition: ResidueModification.h:289