|
OpenMS
2.6.0
|
Go to the documentation of this file.
109 const std::vector<InternalCalibration::LockMass>& ref_masses,
111 bool lock_require_mono,
112 bool lock_require_iso,
154 Size fillCalibrants(
const std::vector<PeptideIdentification>& pep_ids,
double tol_ppm);
195 double post_ppm_median,
197 const String& file_models =
"",
198 const String& file_models_plot =
"",
199 const String& file_residuals =
"",
200 const String& file_residuals_plot =
"",
201 const String& rscript_executable =
"Rscript");
211 static void applyTransformation(std::vector<Precursor>& pcs,
const MZTrafoModel& trafo);
259 if (cnt_empty > 0)
OPENMS_LOG_WARN <<
"Warning: " << cnt_empty <<
"/" << cnt_total <<
" calibrations points were skipped, since they have no peptide sequence!" << std::endl;
260 if (cnt_nomz > 0)
OPENMS_LOG_WARN <<
"Warning: " << cnt_nomz <<
"/" << cnt_total <<
" calibrations points were skipped, since they have no m/z value!" << std::endl;
261 if (cnt_nort > 0)
OPENMS_LOG_WARN <<
"Warning: " << cnt_nort <<
"/" << cnt_total <<
" calibrations points were skipped, since they have no RT value!" << std::endl;
262 if (cnt_decal > 0)
OPENMS_LOG_WARN <<
"Warning: " << cnt_decal <<
"/" << cnt_total <<
" calibrations points were skipped, since their theoretical weight is more than " << tol_ppm_ <<
" ppm away from their measured mass!" << std::endl;
288 void fillIDs_(
const std::vector<PeptideIdentification>& pep_ids,
const double tol_ppm,
CalibrantStats_& stats);
CalibrantStats_(const double tol_ppm)
Definition: InternalCalibration.h:248
OpenMS identification format (.idXML)
Definition: FileTypes.h:66
Base class for TOPP applications.
Definition: TOPPBase.h:144
static void setRANSACParams(const Math::RANSACParam &p)
Set the global (program wide) parameters for RANSAC.
ConstIterator end() const
Gives access to the underlying text buffer.
void set2DData(const Container &container)
Assignment of a data container with RT and MZ to an MSExperiment.
Definition: MSExperiment.h:246
const double tol_ppm_
tolerance used for counting cnt_decal
Definition: InternalCalibration.h:266
void store(const String &filename, const PeakMap &map) const
Stores a map in an MzML file.
static void setCoefficientLimits(double offset, double scale, double power)
Set coefficient boundaries for which the model coefficient must not exceed to be considered a valid m...
MODELTYPE
Definition: MZTrafoModel.h:98
A simple struct to carry all the parameters required for a RANSAC run.
Definition: RANSAC.h:58
statistics when adding peptide calibrants
Definition: InternalCalibration.h:246
File adapter for MzML files.
Definition: MzMLFile.h:55
A more convenient string class.
Definition: String.h:59
In-Memory representation of a mass spectrometry experiment.
Definition: MSExperiment.h:77
static FileTypes::Type getTypeByContent(const String &filename)
Determines the file type of a file by parsing the first few lines.
This class provides some basic file handling methods for text files.
Definition: TextFile.h:46
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
helper class, describing a lock mass
Definition: InternalCalibration.h:73
int charge
charge of the ion (to find isotopes)
Definition: InternalCalibration.h:77
double mz
m/z of the lock mass (incl. adducts)
Definition: InternalCalibration.h:75
std::vector< Int > IntList
Vector of signed integers.
Definition: ListUtils.h:55
#define OPENMS_LOG_WARN
Macro if a warning, a piece of information which should be read by the user, should be logged.
Definition: LogStream.h:460
A mass recalibration method using linear/quadratic interpolation (robust/weighted) of given reference...
Definition: InternalCalibration.h:61
bool hasSubstring(const String &string) const
true if String contains the string, false otherwise
static StringList getMetaValues()
List of meta-values which are used internally (for conversion to PeakMap).
void load(const String &filename, std::vector< ProteinIdentification > &protein_ids, std::vector< PeptideIdentification > &peptide_ids)
Loads the identifications of an idXML file without identifier.
static const std::string & enumToName(MODELTYPE mt)
Convert enum to string.
bool calibrate(PeakMap &exp, const IntList &target_mslvl, MZTrafoModel::MODELTYPE model_type, double rt_chunk, bool use_RANSAC, double post_ppm_median, double post_ppm_MAD, const String &file_models="", const String &file_models_plot="", const String &file_residuals="", const String &file_residuals_plot="", const String &rscript_executable="Rscript")
Apply calibration to data.
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
OpenMS feature file (.featureXML)
Definition: FileTypes.h:65
Base class for all classes that want to report their progress.
Definition: ProgressLogger.h:54
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...
LockMass(double mz_, int lvl_, int charge_)
Definition: InternalCalibration.h:79
Facilitates file handling by file type recognition.
Definition: FileHandler.h:62
void load(const String &filename, FeatureMap &feature_map)
loads the file with name filename into map and calls updateRanges().
Type
Actual file types enum.
Definition: FileTypes.h:58
Definition: MZTrafoModel.h:98
Calibration of m/z positions.
Definition: DataProcessing.h:69
bool empty() const
Do we have any calibration points.
int main(int argc, const char **argv)
Definition: INIFileEditor.cpp:73
CalibrationData cal_data_
Definition: InternalCalibration.h:301
ConstIterator begin() const
Gives access to the underlying text buffer.
int verbose
Verbosity level ( "-v" is 1 and "-V" is 2 )
Definition: MZTrafoModel.h:98
Size fillCalibrants(const PeakMap exp, const std::vector< InternalCalibration::LockMass > &ref_masses, double tol_ppm, bool lock_require_mono, bool lock_require_iso, CalibrationData &failed_lock_masses, bool verbose=true)
Extract calibrants from Raw data (mzML)
#define OPENMS_LOG_ERROR
Macro to be used if non-fatal error are reported (processing continues)
Definition: LogStream.h:455
A container for features.
Definition: FeatureMap.h:97
Represents the peptide hits for a spectrum.
Definition: PeptideIdentification.h:62
~InternalCalibration()
Destructor.
Definition: InternalCalibration.h:70
void print() const
Definition: InternalCalibration.h:257
Create and apply models of a mass recalibration function.
Definition: MZTrafoModel.h:66
This class provides Input/Output functionality for feature maps.
Definition: FeatureXMLFile.h:68
unsigned int ms_level
MS level where it occurs.
Definition: InternalCalibration.h:76
static MODELTYPE nameToEnum(const std::string &name)
Convert string to enum.
#define OPENMS_LOG_INFO
Macro if a information, e.g. a status should be reported.
Definition: LogStream.h:465
The representation of a 1D spectrum.
Definition: MSSpectrum.h:67
A helper class, holding all calibration points.
Definition: CalibrationData.h:64
std::vector< String >::const_iterator ConstIterator
Non-mutable iterator.
Definition: TextFile.h:56
static const std::string names_of_modeltype[]
strings corresponding to enum MODELTYPE
Definition: MZTrafoModel.h:99
void load(const String &filename, bool trim_lines=false, Int first_n=-1, bool skip_empty_lines=false)
Loads data from a text file.
void setLogType(LogType type) const
Sets the progress log that should be used. The default type is NONE!
const CalibrationData & getCalibrationPoints() const
Get container of calibration points.
Used to load and store idXML files.
Definition: IdXMLFile.h:63