Compound Class Reference
#include <OpenMS/ANALYSIS/TARGETED/TargetedExperimentHelper.h>
Inheritance diagram for Compound:
Public Member Functions | |
| Compound () | |
| Compound (const Compound &rhs) | |
| Compound & | operator= (const Compound &rhs) |
| bool | operator== (const Compound &rhs) const |
 Public Member Functions inherited from PeptideCompound | |
| PeptideCompound () | |
| PeptideCompound (const PeptideCompound &rhs) | |
| PeptideCompound & | operator= (const PeptideCompound &rhs) |
| bool | operator== (const PeptideCompound &rhs) const |
| void | setChargeState (int charge) |
| Set the peptide or compound charge state. More... | |
| bool | hasCharge () const |
| Whether peptide or compound has set charge state. More... | |
| int | getChargeState () const |
| Return the peptide or compound charge state. More... | |
| void | setDriftTime (double dt) |
| Set the peptide or compound ion mobility drift time. More... | |
| double | getDriftTime () const |
| Return the peptide or compound ion mobility drift time. More... | |
| bool | hasRetentionTime () const |
| Get compound or peptide retentiontime. More... | |
| double | getRetentionTime () const |
| RetentionTime::RTType | getRetentionTimeType () const |
| Get compound or peptide retentiontime type. More... | |
| RetentionTime::RTUnit | getRetentionTimeUnit () const |
| Get compound or peptide retentiontime unit (minute/seconds) More... | |
| Public Member Functions inherited from CVTermList | |
| CVTermList () | |
| Defaults constructor. More... | |
| CVTermList (const CVTermList &rhs) | |
| Copy constructor. More... | |
| virtual | ~CVTermList () |
| Destructor. More... | |
| CVTermList & | operator= (const CVTermList &rhs) |
| Assignment operator. More... | |
| void | setCVTerms (const std::vector< CVTerm > &terms) |
| sets the CV terms More... | |
| void | replaceCVTerm (const CVTerm &cv_term) |
| replaces the specified CV term More... | |
| void | replaceCVTerms (const std::vector< CVTerm > &cv_terms, const String &accession) |
| replaces the specified CV terms using the given accession number More... | |
| void | replaceCVTerms (const Map< String, std::vector< CVTerm > > &cv_term_map) |
| replaces all cv terms with a map (can be obtained via getCVTerms) More... | |
| void | consumeCVTerms (const Map< String, std::vector< CVTerm > > &cv_term_map) |
| merges the given map into the member map, no duplicate checking More... | |
| const Map< String, std::vector< CVTerm > > & | getCVTerms () const |
| returns the accession string of the term More... | |
| void | addCVTerm (const CVTerm &term) |
| adds a CV term More... | |
| bool | operator== (const CVTermList &cv_term_list) const |
| equality operator More... | |
| bool | operator!= (const CVTermList &cv_term_list) const |
| inequality operator More... | |
| bool | hasCVTerm (const String &accession) const |
| checks whether the term has a value More... | |
| bool | empty () const |
| return true if no terms are available More... | |
| Public Member Functions inherited from MetaInfoInterface | |
| MetaInfoInterface () | |
| Constructor. More... | |
| MetaInfoInterface (const MetaInfoInterface &rhs) | |
| Copy constructor. More... | |
| ~MetaInfoInterface () | |
| Destructor. More... | |
| MetaInfoInterface & | operator= (const MetaInfoInterface &rhs) |
| Assignment operator. More... | |
| bool | operator== (const MetaInfoInterface &rhs) const |
| Equality operator. More... | |
| bool | operator!= (const MetaInfoInterface &rhs) const |
| Equality operator. More... | |
| const DataValue & | getMetaValue (const String &name) const |
| Returns the value corresponding to a string (or DataValue::EMPTY if not found) More... | |
| const DataValue & | getMetaValue (UInt index) const |
| Returns the value corresponding to an index (or DataValue::EMPTY if not found) More... | |
| bool | metaValueExists (const String &name) const |
| Returns whether an entry with the given name exists. More... | |
| bool | metaValueExists (UInt index) const |
| Returns whether an entry with the given index exists. More... | |
| void | setMetaValue (const String &name, const DataValue &value) |
| Sets the DataValue corresponding to a name. More... | |
| void | setMetaValue (UInt index, const DataValue &value) |
| Sets the DataValue corresponding to an index. More... | |
| void | removeMetaValue (const String &name) |
Removes the DataValue corresponding to name if it exists. More... | |
| void | removeMetaValue (UInt index) |
Removes the DataValue corresponding to index if it exists. More... | |
| void | getKeys (std::vector< String > &keys) const |
| Fills the given vector with a list of all keys for which a value is set. More... | |
| void | getKeys (std::vector< UInt > &keys) const |
| Fills the given vector with a list of all keys for which a value is set. More... | |
| bool | isMetaEmpty () const |
| Returns if the MetaInfo is empty. More... | |
| void | clearMetaInfo () |
| Removes all meta values. More... | |
Public Attributes | |
| String | molecular_formula |
| String | smiles_string |
| double | theoretical_mass |
| Public Attributes inherited from PeptideCompound | |
| String | id |
| std::vector< RetentionTime > | rts |
Additional Inherited Members | |
| Static Public Member Functions inherited from MetaInfoInterface | |
| static MetaInfoRegistry & | metaRegistry () |
| Returns a reference to the MetaInfoRegistry. More... | |
| Protected Member Functions inherited from MetaInfoInterface | |
| void | createIfNotExists_ () |
| Creates the MetaInfo object if it does not exist. More... | |
| Protected Attributes inherited from PeptideCompound | |
| int | charge_ |
| bool | charge_set_ |
| double | drift_time_ |
| Protected Attributes inherited from CVTermList | |
| Map< String, std::vector< CVTerm > > | cv_terms_ |
| Protected Attributes inherited from MetaInfoInterface | |
| MetaInfo * | meta_ |
| Pointer to the MetaInfo object (0 by default) More... | |
Constructor & Destructor Documentation
◆ Compound() [1/2]
|
inline |
◆ Compound() [2/2]
Member Function Documentation
◆ operator=()
◆ operator==()
|
inline |
Member Data Documentation
◆ molecular_formula
| String molecular_formula |
Referenced by Compound::operator=(), and Compound::operator==().
◆ smiles_string
| String smiles_string |
Referenced by Compound::operator=(), and Compound::operator==().
◆ theoretical_mass
| double theoretical_mass |
Referenced by Compound::operator=(), and Compound::operator==().