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