73 void store(
const String & filename);
76 const String getEnzymeInfoAsString()
const;
79 const String & getDatabase()
const;
81 void setDatabase(
const String & database);
84 const String & getNeutralLossesForIons()
const;
86 void setNeutralLossesForIons(
const String & neutral_losses_for_ions);
89 const String & getIonSeriesWeights()
const;
91 void setIonSeriesWeights(
const String & ion_series_weights);
94 const String & getPartialSequence()
const;
96 void setPartialSequence(
const String & partial_sequence);
99 const String & getSequenceHeaderFilter()
const;
101 void setSequenceHeaderFilter(
const String & sequence_header_filter);
104 const String & getProteinMassFilter()
const;
106 void setProteinMassFilter(
const String & protein_mass_filter);
110 float getPeakMassTolerance()
const;
112 void setPeakMassTolerance(
float peak_mass_tolerance);
115 float getPrecursorMassTolerance()
const;
117 void setPrecursorMassTolerance(
float precursor_mass_tolerance);
120 float getMatchPeakTolerance()
const;
122 void setMatchPeakTolerance(
float match_peak_tolerance);
125 float getIonCutoffPercentage()
const;
127 void setIonCutoffPercentage(
float ion_cutoff_percentage);
130 Size getPeptideMassUnit()
const;
132 void setPeptideMassUnit(
Size peptide_mass_unit);
135 Size getOutputLines()
const;
137 void setOutputLines(
Size output_lines);
140 Size getEnzymeNumber()
const;
142 String getEnzymeName()
const;
147 Size getMaxAAPerModPerPeptide()
const;
149 void setMaxAAPerModPerPeptide(
Size max_aa_per_mod_per_peptide);
152 Size getMaxModsPerPeptide()
const;
154 void setMaxModsPerPeptide(
Size max_mods_per_peptide);
157 Size getNucleotideReadingFrame()
const;
169 void setNucleotideReadingFrame(
Size nucleotide_reading_frame);
172 Size getMaxInternalCleavageSites()
const;
174 void setMaxInternalCleavageSites(
Size max_internal_cleavage_sites);
177 Size getMatchPeakCount()
const;
179 void setMatchPeakCount(
Size match_peak_count);
182 Size getMatchPeakAllowedError()
const;
184 void setMatchPeakAllowedError(
Size match_peak_allowed_error);
188 bool getShowFragmentIons()
const;
190 void setShowFragmentIons(
bool show_fragments);
193 bool getPrintDuplicateReferences()
const;
195 void setPrintDuplicateReferences(
bool print_duplicate_references);
198 bool getRemovePrecursorNearPeaks()
const;
200 void setRemovePrecursorNearPeaks(
bool remove_precursor_near_peaks);
203 bool getMassTypeParent()
const;
205 void setMassTypeParent(
bool mass_type_parent);
208 bool getMassTypeFragment()
const;
210 void setMassTypeFragment(
bool mass_type_fragment);
213 bool getNormalizeXcorr()
const;
215 void setNormalizeXcorr(
bool normalize_xcorr);
218 bool getResiduesInUpperCase()
const;
220 void setResiduesInUpperCase(
bool residues_in_upper_case);
225 void addEnzymeInfo(std::vector<String> & enzyme_info);
228 const std::map<String, std::vector<String> > & getModifications()
const;
241 void handlePTMs(
const String & modification_line,
const String & modifications_filename,
const bool monoisotopic);
245 const std::map<String, std::vector<String> > & getEnzymeInfo_()
const;
248 void setStandardEnzymeInfo_();
270 Size max_internal_cleavage_sites_;
bool normalize_xcorr_
whether to display normalized xcorr values
Definition: SequestInfile.h:290
String database_
database used
Definition: SequestInfile.h:251
bool residues_in_upper_case_
whether residues are in upper case
Definition: SequestInfile.h:291
A more convenient string class.
Definition: String.h:57
Size enzyme_number_
number of the enzyme used for cleavage
Definition: SequestInfile.h:266
String ion_series_weights_
weights for the a-; b-; c-; d-; v-; w-; x-; y- and z-ion series; space delimited
Definition: SequestInfile.h:254
String neutral_losses_for_ions_
whether neutral losses are considered for the a-; b- and y-ions (e.g. 011 for b- and y-ions) ...
Definition: SequestInfile.h:253
std::map< String, std::vector< String > > PTMname_residues_mass_type_
the modification names map to the affected residues, the mass change and the type ...
Definition: SequestInfile.h:293
String partial_sequence_
space-delimited list of sequence parts that have to occur in the theoretical spectra ...
Definition: SequestInfile.h:255
bool mass_type_parent_
mass type of the parent peak (0 - monoisotopic; 1 - average)
Definition: SequestInfile.h:288
Size nucleotide_reading_frame_
Definition: SequestInfile.h:269
bool operator==(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:806
float precursor_mass_tolerance_
tolerance for matching a theoretical to an experimental peptide
Definition: SequestInfile.h:259
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
float match_peak_tolerance_
minimum distance between two experimental peaks
Definition: SequestInfile.h:261
bool remove_precursor_near_peaks_
whether peaks near (15 amu) the precursor peak are removed
Definition: SequestInfile.h:287
String snd_database_
second database used
Definition: SequestInfile.h:252
Size match_peak_allowed_error_
number of peaks that may lack this test
Definition: SequestInfile.h:282
Size max_AA_per_mod_per_peptide_
maximum number of amino acids containing the same modification in a peptide
Definition: SequestInfile.h:267
float ion_cutoff_percentage_
cutoff of the ratio matching theoretical peaks/theoretical peaks
Definition: SequestInfile.h:262
Size max_mods_per_peptide_
maximum number of modifications per peptide
Definition: SequestInfile.h:268
Size output_lines_
number of peptides to be displayed
Definition: SequestInfile.h:265
bool show_fragment_ions_
whether to display fragment ions
Definition: SequestInfile.h:285
float peak_mass_tolerance_
tolerance for matching a theoretical to an experimental peak
Definition: SequestInfile.h:260
Size match_peak_count_
number of the top abundant peaks to match with theoretical one
Definition: SequestInfile.h:281
std::map< String, std::vector< String > > enzyme_info_
an endline-delimited list of enzymes; each with cutting direction 0 (N to C) /1; cuts after (list of ...
Definition: SequestInfile.h:250
bool print_duplicate_references_
whether all proteins containing a found peptide should be displayed
Definition: SequestInfile.h:286
String protein_mass_filter_
Definition: SequestInfile.h:257
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
Sequest input file adapter.
Definition: SequestInfile.h:51
String sequence_header_filter_
space-delimited list of sequences that have to occur or be absent (preceded by a tilde) in a protein ...
Definition: SequestInfile.h:256
Size peptide_mass_unit_
peptide mass unit (0 = amu; 1 = mmu; 2 = ppm)
Definition: SequestInfile.h:264
bool mass_type_fragment_
mass type of fragment peaks (0 - monoisotopic; 1 - average)
Definition: SequestInfile.h:289