36 #ifndef OPENMS_CHEMISTRY_RESIDUEMODIFICATION_H
37 #define OPENMS_CHEMISTRY_RESIDUEMODIFICATION_H
92 NUMBER_OF_TERM_SPECIFICITY
116 NUMBER_OF_SOURCE_CLASSIFICATIONS
145 void setId(
const String &
id);
149 const String & getId()
const;
152 void setFullId(
const String & full_id);
155 const String & getFullId()
const;
158 void setUniModAccession(
const String &
id);
161 const String & getUniModAccession()
const;
164 void setPSIMODAccession(
const String &
id);
167 const String & getPSIMODAccession()
const;
170 void setFullName(
const String & full_name);
173 const String & getFullName()
const;
176 void setName(
const String & name);
179 const String & getName()
const;
182 void setTermSpecificity(Term_Specificity term_spec);
185 void setTermSpecificity(
const String & name);
188 Term_Specificity getTermSpecificity()
const;
191 String getTermSpecificityName(Term_Specificity = NUMBER_OF_TERM_SPECIFICITY)
const;
194 void setOrigin(
const String & origin);
197 const String & getOrigin()
const;
200 void setSourceClassification(
const String & classification);
203 void setSourceClassification(Source_Classification classification);
206 Source_Classification getSourceClassification()
const;
209 String getSourceClassificationName(Source_Classification classification = NUMBER_OF_SOURCE_CLASSIFICATIONS)
const;
212 void setAverageMass(
double mass);
215 double getAverageMass()
const;
218 void setMonoMass(
double mass);
221 double getMonoMass()
const;
224 void setDiffAverageMass(
double mass);
227 double getDiffAverageMass()
const;
230 void setDiffMonoMass(
double mass);
233 double getDiffMonoMass()
const;
236 void setFormula(
const String & composition);
239 const String & getFormula()
const;
248 void setSynonyms(
const std::set<String> & synonyms);
251 void addSynonym(
const String & synonym);
254 const std::set<String> & getSynonyms()
const;
263 void setNeutralLossMonoMass(
double mono_mass);
266 double getNeutralLossMonoMass()
const;
269 void setNeutralLossAverageMass(
double average_mass);
272 double getNeutralLossAverageMass()
const;
278 bool hasNeutralLoss()
const;
EmpiricalFormula neutral_loss_diff_formula_
Definition: ResidueModification.h:322
String formula_
Definition: ResidueModification.h:316
Definition: ResidueModification.h:108
Definition: ResidueModification.h:109
A more convenient string class.
Definition: String.h:57
double neutral_loss_mono_mass_
Definition: ResidueModification.h:324
Source_Classification classification_
Definition: ResidueModification.h:306
Definition: ResidueModification.h:115
String origin_
Definition: ResidueModification.h:304
Representation of a modification.
Definition: ResidueModification.h:65
Definition: ResidueModification.h:114
Definition: ResidueModification.h:112
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
Definition: ResidueModification.h:111
String unimod_accession_
Definition: ResidueModification.h:296
std::set< String > synonyms_
Definition: ResidueModification.h:320
Definition: ResidueModification.h:105
String name_
Definition: ResidueModification.h:300
Source_Classification
Classification of the modification.
Definition: ResidueModification.h:98
Definition: ResidueModification.h:106
double mono_mass_
Definition: ResidueModification.h:310
Definition: ResidueModification.h:104
Definition: ResidueModification.h:110
EmpiricalFormula diff_formula_
Definition: ResidueModification.h:318
Term_Specificity
Position where the modification is allowed to occur.
Definition: ResidueModification.h:85
Definition: ResidueModification.h:103
Definition: ResidueModification.h:113
Definition: ResidueModification.h:107
String full_id_
Definition: ResidueModification.h:292
Definition: ResidueModification.h:102
Term_Specificity term_spec_
Definition: ResidueModification.h:302
String psi_mod_accession_
Definition: ResidueModification.h:294
String id_
Definition: ResidueModification.h:290
Definition: ResidueModification.h:101
double average_mass_
Definition: ResidueModification.h:308
double diff_mono_mass_
Definition: ResidueModification.h:314
String full_name_
Definition: ResidueModification.h:298
double neutral_loss_average_mass_
Definition: ResidueModification.h:326
double diff_average_mass_
Definition: ResidueModification.h:312