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OpenMS
2.5.0
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86 String toXMLString(
UInt indentation_level)
const;
115 String toXMLString(
UInt indentation_level)
const;
124 String map2csv(
const std::map<
String, std::map<String, String> >& cvs_table,
const String& separator)
const;
130 void registerSet(
const String id,
const String name,
const std::set<String>& names);
140 void removeAttachment(
String r, std::vector<String>& ids,
String at =
"");
144 void removeAllAttachments(
String at);
146 void removeQualityParameter(
String r, std::vector<String>& ids);
150 void collectSetParameter(
const String setname,
const String qp, std::vector<String>& ret);
158 void getRunIDs (std::vector<String>& ids)
const;
160 void getRunNames (std::vector<String>& ids)
const;
162 bool existsRun(
const String filename,
bool checkname =
false)
const;
164 bool existsSet(
const String filename,
bool checkname =
false)
const;
166 void existsRunQualityParameter(
const String filename,
const String qpname, std::vector<String>& ids)
const;
168 void existsSetQualityParameter(
const String filename,
const String qpname, std::vector<String>& ids)
const;
170 void store(
const String & filename)
const;
172 void load(
const String & filename);
178 void endElement(
const XMLCh *
const ,
const XMLCh *
const ,
const XMLCh *
const qname)
override;
181 void startElement(
const XMLCh *
const ,
const XMLCh *
const ,
const XMLCh *
const qname,
const xercesc::Attributes & attributes)
override;
184 void characters(
const XMLCh *
const chars,
const XMLSize_t length)
override;
203 std::vector<QualityParameter>
qps_;
QualityParameter qp_
Definition: QcMLFile.h:196
std::set< String > names_
Definition: QcMLFile.h:202
std::vector< String > header_
Definition: QcMLFile.h:199
This class provides Input/Output functionality for feature maps.
Definition: FeatureXMLFile.h:68
void sortByRT()
Sort features by RT position.
Int getCharge() const
returns the charge of the peptide
std::map< String, String > run_Name_ID_map_
Definition: QcMLFile.h:191
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
String cvRef
cv reference
Definition: QcMLFile.h:70
const_iterator begin() const
Iterator begin()
Definition: AASequence.h:583
String name_
Definition: QcMLFile.h:200
Base class for XML handlers.
Definition: XMLHandler.h:151
bool exists(const String &id) const
Returns true if the term is in the CV. Returns false otherwise.
UInt progress_
Definition: QcMLFile.h:195
String name
Name.
Definition: QcMLFile.h:92
const String & getOneLetterCode() const
returns the name as one letter code (String of size 1)
static String concatenate(const std::vector< T > &container, const String &glue="")
Concatenates all elements of the container and puts the glue string between elements.
Definition: ListUtils.h:193
String exportQPs(const String filename, const StringList qpnames) const
Returns a String of a tab separated qualityparameter by the name qpname in run/set by the name filena...
String unitAcc
cv accession of the unit
Definition: QcMLFile.h:73
String toString(const T &i)
fallback template for general purpose using Boost::Karma; more specializations below
Definition: StringUtils.h:85
String tag_
Definition: QcMLFile.h:194
bool operator==(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:806
String cvRef
cv reference
Definition: QcMLFile.h:95
void addSetQualityParameter(String r, QualityParameter qp)
Just adds a qualityparameter to set by the name r.
std::map< String, String > set_Name_ID_map_
Definition: QcMLFile.h:192
void load(const String &filename, FeatureMap &feature_map)
loads the file with name filename into map and calls updateRanges().
String exportIDstats(const String &filename) const
String name
Name.
Definition: QcMLFile.h:67
Size size() const
Definition: MSExperiment.h:127
std::map< String, std::vector< Attachment > > setQualityAts_
Definition: QcMLFile.h:189
String unitAcc
cv accession of the unit
Definition: QcMLFile.h:98
CoordinateType getMZ() const
Returns the m/z coordinate (index 1)
Definition: Peak2D.h:196
const DataValue & getMetaValue(const String &name, const DataValue &default_value=DataValue::EMPTY) const
Returns the value corresponding to a string, or a default value (default: DataValue::EMPTY) if not fo...
Attachment at_
Definition: QcMLFile.h:197
void addRunAttachment(String r, Attachment at)
Just adds a attachment to run by the name r.
const AASequence & getSequence() const
returns the peptide sequence without trailing or following spaces
void load(const String &filename, std::vector< ProteinIdentification > &protein_ids, std::vector< PeptideIdentification > &peptide_ids)
Loads the identifications of an idXML file without identifier.
String run_id_
Definition: QcMLFile.h:201
String toString() const
returns the peptide as string with modifications embedded in brackets
ChargeType getCharge() const
Returns the charge.
bool operator<(const MultiplexDeltaMasses &dm1, const MultiplexDeltaMasses &dm2)
const DateTime & getDateTime() const
returns the date the experiment was performed
A container for features.
Definition: FeatureMap.h:95
Representation of a CV term.
Definition: ControlledVocabulary.h:60
String exportAttachment(const String filename, const String qpname) const
Returns a String of a tab separated rows if found empty string else from run/set by the name filename...
void addRunQualityParameter(String r, QualityParameter qp)
Just adds a qualityparameter to run by the name r.
void updateRanges() override
Updates minimum and maximum position/intensity.
String flag
cv accession of the unit
Definition: QcMLFile.h:74
std::map< String, std::vector< QualityParameter > > setQualityQPs_
Definition: QcMLFile.h:188
Definition: ChromatogramSettings.h:70
bool isModified() const
true if the residue is a modified one
CoordinateType getRT() const
Returns the RT coordinate (index 0)
Definition: Peak2D.h:208
Base class for TOPP applications.
Definition: TOPPBase.h:144
std::vector< String > colTypes
type of the cols if QP has a table of values
Definition: QcMLFile.h:101
std::vector< String > StringList
Vector of String.
Definition: ListUtils.h:70
This class provides Input functionality for ConsensusMaps and Output functionality for alignments and...
Definition: ConsensusXMLFile.h:61
Base class for all classes that want to report their progress.
Definition: ProgressLogger.h:54
void getRunIDs(std::vector< String > &ids) const
Gives the ids of the registered runs in the vector ids.
String unitRef
cv reference of the unit
Definition: QcMLFile.h:97
void getDate(UInt &month, UInt &day, UInt &year) const
Fills the arguments with the date.
void sortByMZ()
Sort features by m/z position.
double getMonoWeight(Residue::ResidueType type=Residue::Full, Int charge=0) const
Search parameters of the DB search.
Definition: ProteinIdentification.h:221
A consensus feature spanning multiple LC-MS/MS experiments.
Definition: ConsensusFeature.h:69
bool existsRun(const String filename, bool checkname=false) const
Returns true if the given run id is present in this file, if checkname is true it also checks the nam...
String id
Name.
Definition: QcMLFile.h:93
std::vector< Attachment > ats_
Definition: QcMLFile.h:204
String name
if it is a score type, lookup has_order
Definition: ControlledVocabulary.h:82
A container for consensus elements.
Definition: ConsensusMap.h:79
Representation of a quality parameter.
Definition: QcMLFile.h:65
const double PROTON_MASS_U
String & removeWhitespaces()
removes whitespaces (space, tab, line feed, carriage return)
void merge(const QcMLFile &addendum, String setname="")
merges the given QCFile into this one
double norm(T beg, T end)
compute the norm of the vector
Definition: StatsHelpers.h:57
String id
Identifier.
Definition: QcMLFile.h:68
In-Memory representation of a mass spectrometry experiment.
Definition: MSExperiment.h:77
std::vector< String > variable_modifications
Allowed variable modifications.
Definition: ProteinIdentification.h:230
void store(const String &filename) const
Store the QCFile.
static String find(const String &filename, StringList directories=StringList())
Looks up the location of the file filename.
void addSetAttachment(String r, Attachment at)
Just adds a attachment to set by the name r.
String cvAcc
cv accession
Definition: QcMLFile.h:71
void loadFromOBO(const String &name, const String &filename)
Loads the CV from an OBO file.
void load(const String &filename)
Load a QCFile.
void load(const String &filename, ConsensusMap &map)
Loads a consensus map from file and calls updateRanges.
String binary
binary content of the attachment
Definition: QcMLFile.h:99
void sortByIntensity(bool reverse=false)
Lexicographically sorts the peaks by their intensity.
IntensityType getIntensity() const
Definition: Peak2D.h:166
std::map< String, std::vector< Attachment > > runQualityAts_
Definition: QcMLFile.h:187
const String & getModificationName() const
returns the name (ID) of the modification, or an empty string if none is set
std::vector< QualityParameter > qps_
Definition: QcMLFile.h:203
static UInt64 getUniqueId()
Returns a new unique id.
void load(const String &filename, PeakMap &map)
Loads a map from a MzML file. Spectra and chromatograms are sorted by default (this can be disabled u...
String cvAcc
cv accession
Definition: QcMLFile.h:96
const CVTerm & getTerm(const String &id) const
Returns a term specified by ID.
Used to load and store idXML files.
Definition: IdXMLFile.h:63
This class handles csv files. Currently only loading is implemented.
Definition: CsvFile.h:49
std::vector< std::vector< String > > tableRows
cell values if QP has a table, type see colType
Definition: QcMLFile.h:102
File adapter for MzML files.
Definition: MzMLFile.h:55
String qualityRef
reference to qp to which attachment, if empty attached to run/set
Definition: QcMLFile.h:100
double getScore() const
returns the PSM score
void registerRun(const String id, const String name)
Registers a run in the qcml file with the respective mappings.
void sortSpectra(bool sort_mz=true)
Sorts the data points by retention time.
void getRunNames(std::vector< String > &ids) const
Gives the names of the registered runs in the vector ids.
std::vector< String > row_
Definition: QcMLFile.h:198
A more convenient string class.
Definition: String.h:58
String unitRef
cv reference of the unit
Definition: QcMLFile.h:72
Representation of a peptide hit.
Definition: PeptideHit.h:54
Representation of a residue.
Definition: Residue.h:61
static double sum(IteratorType begin, IteratorType end)
Calculates the sum of a range of values.
Definition: StatisticFunctions.h:120
Representation of a Peak2D, RichPeak2D or Feature .
Definition: FeatureHandle.h:57
const_iterator end() const
void existsRunQualityParameter(const String filename, const String qpname, std::vector< String > &ids) const
Returns the ids of the parameter name given if found in given run empty else.
static double mean(IteratorType begin, IteratorType end)
Calculates the mean of a range of values.
Definition: StatisticFunctions.h:133
HandleSetType::const_iterator const_iterator
Definition: ConsensusFeature.h:76
const CVTerm & getTermByName(const String &name, const String &desc="") const
Returns a term specified by name.
bool existsSet(const String filename, bool checkname=false) const
Returns true if the given set id is present in this file, if checkname is true it also checks the nam...
void registerSet(const String id, const String name, const std::set< String > &names)
Registers a set in the qcml file with the respective mappings.
Base class for loading/storing XML files that have a handler derived from XMLHandler.
Definition: XMLFile.h:48
File adapter for QcML files used to load and store QcML files.
Definition: QcMLFile.h:57
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
String value
Value.
Definition: QcMLFile.h:69
The representation of a 1D spectrum.
Definition: MSSpectrum.h:67
const String & getName() const
returns the name of the instrument
Representation of a controlled vocabulary.
Definition: ControlledVocabulary.h:54
ConstIterator for AASequence.
Definition: AASequence.h:123
std::map< String, std::vector< QualityParameter > > runQualityQPs_
Definition: QcMLFile.h:186
unsigned int UInt
Unsigned integer type.
Definition: Types.h:94
Iterator end()
Definition: AASequence.h:587
std::map< String, std::set< String > > setQualityQPs_members_
Definition: QcMLFile.h:190
String id
Identifier.
Definition: ControlledVocabulary.h:83
String value
Value.
Definition: QcMLFile.h:94
int main(int argc, const char **argv)
Definition: INIFileEditor.cpp:73
Representation of an attachment.
Definition: QcMLFile.h:90
const Instrument & getInstrument() const
returns a const reference to the MS instrument description
void existsSetQualityParameter(const String filename, const String qpname, std::vector< String > &ids) const
Returns the ids of the parameter name given if found in given set, empty else.
static double median(IteratorType begin, IteratorType end, bool sorted=false)
Calculates the median of a range of values.
Definition: StatisticFunctions.h:151