OpenMS
SequestInfile Class Reference

Sequest input file adapter. More...

#include <OpenMS/FORMAT/SequestInfile.h>

Collaboration diagram for SequestInfile:
[legend]

Public Member Functions

 SequestInfile ()
 default constructor More...
 
 SequestInfile (const SequestInfile &sequest_infile)
 copy constructor More...
 
virtual ~SequestInfile ()
 destructor More...
 
SequestInfileoperator= (const SequestInfile &sequest_infile)
 assignment operator More...
 
bool operator== (const SequestInfile &sequest_infile) const
 equality operator More...
 
void store (const String &filename)
 
const String getEnzymeInfoAsString () const
 returns the enzyme list as a string More...
 
const StringgetDatabase () const
 returns the used database More...
 
void setDatabase (const String &database)
 sets the used database More...
 
const StringgetNeutralLossesForIons () const
 returns whether neutral losses are considered for the a-, b- and y-ions More...
 
void setNeutralLossesForIons (const String &neutral_losses_for_ions)
 sets whether neutral losses are considered for the a-, b- and y-ions More...
 
const StringgetIonSeriesWeights () const
 returns the weights for the a-, b-, c-, d-, v-, w-, x-, y- and z-ion series More...
 
void setIonSeriesWeights (const String &ion_series_weights)
 sets the weights for the a-, b-, c-, d-, v-, w-, x-, y- and z-ion series More...
 
const StringgetPartialSequence () const
 returns the partial sequences (space delimited) that have to occur in the theoretical spectra More...
 
void setPartialSequence (const String &partial_sequence)
 sets the partial sequences (space delimited) that have to occur in the theoretical spectra More...
 
const StringgetSequenceHeaderFilter () const
 returns the sequences (space delimited) that have to occur, or be absent (preceded by a tilde) in the header of a protein to be considered More...
 
void setSequenceHeaderFilter (const String &sequence_header_filter)
 sets the sequences (space delimited) that have to occur, or be absent (preceded by a tilde) in the header of a protein to be considered More...
 
const StringgetProteinMassFilter () const
 returns the protein mass filter (either min and max mass, or mass and tolerance value in percent) More...
 
void setProteinMassFilter (const String &protein_mass_filter)
 sets the protein mass filter (either min and max mass, or mass and tolerance value in percent) More...
 
float getPeakMassTolerance () const
 returns the peak mass tolerance More...
 
void setPeakMassTolerance (float peak_mass_tolerance)
 sets the peak mass tolerance More...
 
float getPrecursorMassTolerance () const
 returns the precursor mass tolerance More...
 
void setPrecursorMassTolerance (float precursor_mass_tolerance)
 sets the precursor mass tolerance More...
 
float getMatchPeakTolerance () const
 returns the match peak tolerance More...
 
void setMatchPeakTolerance (float match_peak_tolerance)
 sets the match peak tolerance More...
 
float getIonCutoffPercentage () const
 returns the the cutoff of the ratio matching theoretical peaks/theoretical peaks More...
 
void setIonCutoffPercentage (float ion_cutoff_percentage)
 sets the ion cutoff of the ratio matching theoretical peaks/theoretical peaks More...
 
Size getPeptideMassUnit () const
 returns the peptide mass unit More...
 
void setPeptideMassUnit (Size peptide_mass_unit)
 sets the peptide mass unit More...
 
Size getOutputLines () const
 return the number of peptides to be displayed More...
 
void setOutputLines (Size output_lines)
 sets the number of peptides to be displayed More...
 
Size getEnzymeNumber () const
 returns the enzyme used for cleavage (by means of the number from a list of enzymes) More...
 
String getEnzymeName () const
 returns the enzyme used for cleavage More...
 
Size setEnzyme (const String &enzyme_name)
 sets the enzyme used for cleavage (by means of the number from a list of enzymes) More...
 
Size getMaxAAPerModPerPeptide () const
 returns the maximum number of amino acids containing the same modification in a peptide More...
 
void setMaxAAPerModPerPeptide (Size max_aa_per_mod_per_peptide)
 sets the maximum number of amino acids containing the same modification in a peptide More...
 
Size getMaxModsPerPeptide () const
 returns the maximum number of modifications that are allowed in a peptide More...
 
void setMaxModsPerPeptide (Size max_mods_per_peptide)
 set the maximum number of modifications that are allowed in a peptide More...
 
Size getNucleotideReadingFrame () const
 returns the nucleotide reading frame More...
 
void setNucleotideReadingFrame (Size nucleotide_reading_frame)
 
Size getMaxInternalCleavageSites () const
 returns the maximum number of internal cleavage sites More...
 
void setMaxInternalCleavageSites (Size max_internal_cleavage_sites)
 sets the maximum number of internal cleavage sites More...
 
Size getMatchPeakCount () const
 returns the number of top abundant peaks to match with theoretical ones More...
 
void setMatchPeakCount (Size match_peak_count)
 sets the number of top abundant peaks to with theoretical ones More...
 
Size getMatchPeakAllowedError () const
 returns the number of top abundant peaks that are allowed not to match with a theoretical peak More...
 
void setMatchPeakAllowedError (Size match_peak_allowed_error)
 sets the number of top abundant peaks that are allowed not to match with a theoretical peak More...
 
bool getShowFragmentIons () const
 returns whether fragment ions shall be displayed More...
 
void setShowFragmentIons (bool show_fragments)
 sets whether fragment ions shall be displayed More...
 
bool getPrintDuplicateReferences () const
 returns whether all proteins containing a found peptide should be displayed More...
 
void setPrintDuplicateReferences (bool print_duplicate_references)
 sets whether all proteins containing a found peptide should be displayed More...
 
bool getRemovePrecursorNearPeaks () const
 return whether peaks near (15 amu) the precursor peak are removed More...
 
void setRemovePrecursorNearPeaks (bool remove_precursor_near_peaks)
 sets whether peaks near (15 amu) the precursor peak are removed More...
 
bool getMassTypeParent () const
 return the mass type of the parent (0 - monoisotopic, 1 - average mass) More...
 
void setMassTypeParent (bool mass_type_parent)
 sets the mass type of the parent (0 - monoisotopic, 1 - average mass) More...
 
bool getMassTypeFragment () const
 return the mass type of the fragments (0 - monoisotopic, 1 - average mass) More...
 
void setMassTypeFragment (bool mass_type_fragment)
 sets the mass type of the fragments (0 - monoisotopic, 1 - average mass) More...
 
bool getNormalizeXcorr () const
 returns whether normalized xcorr values are displayed More...
 
void setNormalizeXcorr (bool normalize_xcorr)
 sets whether normalized xcorr values are displayed More...
 
bool getResiduesInUpperCase () const
 returns whether residues are in upper case More...
 
void setResiduesInUpperCase (bool residues_in_upper_case)
 sets whether residues are in upper case More...
 
void addEnzymeInfo (std::vector< String > &enzyme_info)
 
const std::map< String, std::vector< String > > & getModifications () const
 return the modifications (the modification names map to the affected residues, the mass change and the type) More...
 
void handlePTMs (const String &modification_line, const String &modifications_filename, const bool monoisotopic)
 

Protected Member Functions

const std::map< String, std::vector< String > > & getEnzymeInfo_ () const
 returns the enzyme list More...
 
void setStandardEnzymeInfo_ ()
 returns some standard enzymes (used to initialize the enzyme list) More...
 

Protected Attributes

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 aa); doesn't cut before (list of aa); the attributes are tab-delimited More...
 
String database_
 database used More...
 
String snd_database_
 second database used More...
 
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) More...
 
String ion_series_weights_
 weights for the a-; b-; c-; d-; v-; w-; x-; y- and z-ion series; space delimited More...
 
String partial_sequence_
 space-delimited list of sequence parts that have to occur in the theoretical spectra More...
 
String sequence_header_filter_
 space-delimited list of sequences that have to occur or be absent (preceded by a tilde) in a protein header; to be considered More...
 
String protein_mass_filter_
 
float precursor_mass_tolerance_
 tolerance for matching a theoretical to an experimental peptide More...
 
float peak_mass_tolerance_
 tolerance for matching a theoretical to an experimental peak More...
 
float match_peak_tolerance_
 minimum distance between two experimental peaks More...
 
float ion_cutoff_percentage_
 cutoff of the ratio matching theoretical peaks/theoretical peaks More...
 
Size peptide_mass_unit_
 peptide mass unit (0 = amu; 1 = mmu; 2 = ppm) More...
 
Size output_lines_
 number of peptides to be displayed More...
 
Size enzyme_number_
 number of the enzyme used for cleavage More...
 
Size max_AA_per_mod_per_peptide_
 maximum number of amino acids containing the same modification in a peptide More...
 
Size max_mods_per_peptide_
 maximum number of modifications per peptide More...
 
Size nucleotide_reading_frame_
 
Size max_internal_cleavage_sites_
 maximum number of internal cleavage sites More...
 
Size match_peak_count_
 number of the top abundant peaks to match with theoretical one More...
 
Size match_peak_allowed_error_
 number of peaks that may lack this test More...
 
bool show_fragment_ions_
 whether to display fragment ions More...
 
bool print_duplicate_references_
 whether all proteins containing a found peptide should be displayed More...
 
bool remove_precursor_near_peaks_
 whether peaks near (15 amu) the precursor peak are removed More...
 
bool mass_type_parent_
 mass type of the parent peak (0 - monoisotopic; 1 - average) More...
 
bool mass_type_fragment_
 mass type of fragment peaks (0 - monoisotopic; 1 - average) More...
 
bool normalize_xcorr_
 whether to display normalized xcorr values More...
 
bool residues_in_upper_case_
 whether residues are in upper case More...
 
std::map< String, std::vector< String > > PTMname_residues_mass_type_
 the modification names map to the affected residues, the mass change and the type More...
 

Detailed Description

Sequest input file adapter.

Creates a sequest.params file for Sequest search from a peak list.

Constructor & Destructor Documentation

◆ SequestInfile() [1/2]

default constructor

◆ SequestInfile() [2/2]

SequestInfile ( const SequestInfile sequest_infile)

copy constructor

◆ ~SequestInfile()

virtual ~SequestInfile ( )
virtual

destructor

Member Function Documentation

◆ addEnzymeInfo()

void addEnzymeInfo ( std::vector< String > &  enzyme_info)

adds an enzyme to the list and sets is as used the vector consists of four strings: name, cut direction: 0 (N to C) / 1, cuts after (list of aa), doesn't cut before (list of aa)

◆ getDatabase()

const String& getDatabase ( ) const

returns the used database

◆ getEnzymeInfo_()

const std::map<String, std::vector<String> >& getEnzymeInfo_ ( ) const
protected

returns the enzyme list

◆ getEnzymeInfoAsString()

const String getEnzymeInfoAsString ( ) const

returns the enzyme list as a string

◆ getEnzymeName()

String getEnzymeName ( ) const

returns the enzyme used for cleavage

◆ getEnzymeNumber()

Size getEnzymeNumber ( ) const

returns the enzyme used for cleavage (by means of the number from a list of enzymes)

◆ getIonCutoffPercentage()

float getIonCutoffPercentage ( ) const

returns the the cutoff of the ratio matching theoretical peaks/theoretical peaks

◆ getIonSeriesWeights()

const String& getIonSeriesWeights ( ) const

returns the weights for the a-, b-, c-, d-, v-, w-, x-, y- and z-ion series

◆ getMassTypeFragment()

bool getMassTypeFragment ( ) const

return the mass type of the fragments (0 - monoisotopic, 1 - average mass)

◆ getMassTypeParent()

bool getMassTypeParent ( ) const

return the mass type of the parent (0 - monoisotopic, 1 - average mass)

◆ getMatchPeakAllowedError()

Size getMatchPeakAllowedError ( ) const

returns the number of top abundant peaks that are allowed not to match with a theoretical peak

◆ getMatchPeakCount()

Size getMatchPeakCount ( ) const

returns the number of top abundant peaks to match with theoretical ones

◆ getMatchPeakTolerance()

float getMatchPeakTolerance ( ) const

returns the match peak tolerance

◆ getMaxAAPerModPerPeptide()

Size getMaxAAPerModPerPeptide ( ) const

returns the maximum number of amino acids containing the same modification in a peptide

◆ getMaxInternalCleavageSites()

Size getMaxInternalCleavageSites ( ) const

returns the maximum number of internal cleavage sites

◆ getMaxModsPerPeptide()

Size getMaxModsPerPeptide ( ) const

returns the maximum number of modifications that are allowed in a peptide

◆ getModifications()

const std::map<String, std::vector<String> >& getModifications ( ) const

return the modifications (the modification names map to the affected residues, the mass change and the type)

◆ getNeutralLossesForIons()

const String& getNeutralLossesForIons ( ) const

returns whether neutral losses are considered for the a-, b- and y-ions

◆ getNormalizeXcorr()

bool getNormalizeXcorr ( ) const

returns whether normalized xcorr values are displayed

◆ getNucleotideReadingFrame()

Size getNucleotideReadingFrame ( ) const

returns the nucleotide reading frame

◆ getOutputLines()

Size getOutputLines ( ) const

return the number of peptides to be displayed

◆ getPartialSequence()

const String& getPartialSequence ( ) const

returns the partial sequences (space delimited) that have to occur in the theoretical spectra

◆ getPeakMassTolerance()

float getPeakMassTolerance ( ) const

returns the peak mass tolerance

◆ getPeptideMassUnit()

Size getPeptideMassUnit ( ) const

returns the peptide mass unit

◆ getPrecursorMassTolerance()

float getPrecursorMassTolerance ( ) const

returns the precursor mass tolerance

◆ getPrintDuplicateReferences()

bool getPrintDuplicateReferences ( ) const

returns whether all proteins containing a found peptide should be displayed

◆ getProteinMassFilter()

const String& getProteinMassFilter ( ) const

returns the protein mass filter (either min and max mass, or mass and tolerance value in percent)

◆ getRemovePrecursorNearPeaks()

bool getRemovePrecursorNearPeaks ( ) const

return whether peaks near (15 amu) the precursor peak are removed

◆ getResiduesInUpperCase()

bool getResiduesInUpperCase ( ) const

returns whether residues are in upper case

◆ getSequenceHeaderFilter()

const String& getSequenceHeaderFilter ( ) const

returns the sequences (space delimited) that have to occur, or be absent (preceded by a tilde) in the header of a protein to be considered

◆ getShowFragmentIons()

bool getShowFragmentIons ( ) const

returns whether fragment ions shall be displayed

◆ handlePTMs()

void handlePTMs ( const String modification_line,
const String modifications_filename,
const bool  monoisotopic 
)

retrieves the name, mass change, affected residues, type and position for all modifications from a string

Parameters
modification_line
modifications_filename
monoisotopic
Exceptions
Exception::FileNotFoundis thrown if the given file is not found
Exception::FileNotReadableis thrown if the given file could not be read
Exception::ParseErroris thrown if the given file could not be parsed

◆ operator=()

SequestInfile& operator= ( const SequestInfile sequest_infile)

assignment operator

◆ operator==()

bool operator== ( const SequestInfile sequest_infile) const

equality operator

◆ setDatabase()

void setDatabase ( const String database)

sets the used database

◆ setEnzyme()

Size setEnzyme ( const String enzyme_name)

sets the enzyme used for cleavage (by means of the number from a list of enzymes)

◆ setIonCutoffPercentage()

void setIonCutoffPercentage ( float  ion_cutoff_percentage)

sets the ion cutoff of the ratio matching theoretical peaks/theoretical peaks

◆ setIonSeriesWeights()

void setIonSeriesWeights ( const String ion_series_weights)

sets the weights for the a-, b-, c-, d-, v-, w-, x-, y- and z-ion series

◆ setMassTypeFragment()

void setMassTypeFragment ( bool  mass_type_fragment)

sets the mass type of the fragments (0 - monoisotopic, 1 - average mass)

◆ setMassTypeParent()

void setMassTypeParent ( bool  mass_type_parent)

sets the mass type of the parent (0 - monoisotopic, 1 - average mass)

◆ setMatchPeakAllowedError()

void setMatchPeakAllowedError ( Size  match_peak_allowed_error)

sets the number of top abundant peaks that are allowed not to match with a theoretical peak

◆ setMatchPeakCount()

void setMatchPeakCount ( Size  match_peak_count)

sets the number of top abundant peaks to with theoretical ones

◆ setMatchPeakTolerance()

void setMatchPeakTolerance ( float  match_peak_tolerance)

sets the match peak tolerance

◆ setMaxAAPerModPerPeptide()

void setMaxAAPerModPerPeptide ( Size  max_aa_per_mod_per_peptide)

sets the maximum number of amino acids containing the same modification in a peptide

◆ setMaxInternalCleavageSites()

void setMaxInternalCleavageSites ( Size  max_internal_cleavage_sites)

sets the maximum number of internal cleavage sites

◆ setMaxModsPerPeptide()

void setMaxModsPerPeptide ( Size  max_mods_per_peptide)

set the maximum number of modifications that are allowed in a peptide

◆ setNeutralLossesForIons()

void setNeutralLossesForIons ( const String neutral_losses_for_ions)

sets whether neutral losses are considered for the a-, b- and y-ions

◆ setNormalizeXcorr()

void setNormalizeXcorr ( bool  normalize_xcorr)

sets whether normalized xcorr values are displayed

◆ setNucleotideReadingFrame()

void setNucleotideReadingFrame ( Size  nucleotide_reading_frame)

sets the nucleotide reading frame: 0 The FASTA file contains amino acid codes. No translation is needed. This is the best and fastest case. 1 The DNA sequence is scanned left to right (forward direction). The amino acid code starts with the first DNA code. 2 The DNA sequence is scanned left to right (forward direction). The amino acid code starts with the second DNA code. 3 The DNA sequence is scanned left to right (forward direction). The amino acid code starts with the third DNA code. 4 The DNA sequence is scanned right to left (backward direction for the complementary strand). The amino acid code starts with the first DNA code. 5 The DNA sequence is scanned right to left (backward direction for the complementary strand). The amino acid code starts with the second DNA code. 6 The DNA sequence is scanned right to left (backward direction for the complementary strand). The amino acid code starts with the third DNA code. 7 Use each of the DNA translations of the codes 1, 2, 3. 8 Use each of the DNA translations of the codes 4, 5, 6. 9 Use each of the DNA translations of the codes 1, 2, 3, 4, 5, 6.

◆ setOutputLines()

void setOutputLines ( Size  output_lines)

sets the number of peptides to be displayed

◆ setPartialSequence()

void setPartialSequence ( const String partial_sequence)

sets the partial sequences (space delimited) that have to occur in the theoretical spectra

◆ setPeakMassTolerance()

void setPeakMassTolerance ( float  peak_mass_tolerance)

sets the peak mass tolerance

◆ setPeptideMassUnit()

void setPeptideMassUnit ( Size  peptide_mass_unit)

sets the peptide mass unit

◆ setPrecursorMassTolerance()

void setPrecursorMassTolerance ( float  precursor_mass_tolerance)

sets the precursor mass tolerance

◆ setPrintDuplicateReferences()

void setPrintDuplicateReferences ( bool  print_duplicate_references)

sets whether all proteins containing a found peptide should be displayed

◆ setProteinMassFilter()

void setProteinMassFilter ( const String protein_mass_filter)

sets the protein mass filter (either min and max mass, or mass and tolerance value in percent)

◆ setRemovePrecursorNearPeaks()

void setRemovePrecursorNearPeaks ( bool  remove_precursor_near_peaks)

sets whether peaks near (15 amu) the precursor peak are removed

◆ setResiduesInUpperCase()

void setResiduesInUpperCase ( bool  residues_in_upper_case)

sets whether residues are in upper case

◆ setSequenceHeaderFilter()

void setSequenceHeaderFilter ( const String sequence_header_filter)

sets the sequences (space delimited) that have to occur, or be absent (preceded by a tilde) in the header of a protein to be considered

◆ setShowFragmentIons()

void setShowFragmentIons ( bool  show_fragments)

sets whether fragment ions shall be displayed

◆ setStandardEnzymeInfo_()

void setStandardEnzymeInfo_ ( )
protected

returns some standard enzymes (used to initialize the enzyme list)

◆ store()

void store ( const String filename)

stores the experiment data in a Sequest input file that can be used as input for Sequest shell execution

Parameters
filenamethe name of the file in which the infile is stored into
Exceptions
Exception::UnableToCreateFileis thrown if the file could not be created

Member Data Documentation

◆ database_

String database_
protected

database used

◆ enzyme_info_

std::map<String, std::vector<String> > enzyme_info_
protected

an endline-delimited list of enzymes; each with cutting direction 0 (N to C) /1; cuts after (list of aa); doesn't cut before (list of aa); the attributes are tab-delimited

◆ enzyme_number_

Size enzyme_number_
protected

number of the enzyme used for cleavage

◆ ion_cutoff_percentage_

float ion_cutoff_percentage_
protected

cutoff of the ratio matching theoretical peaks/theoretical peaks

◆ ion_series_weights_

String ion_series_weights_
protected

weights for the a-; b-; c-; d-; v-; w-; x-; y- and z-ion series; space delimited

◆ mass_type_fragment_

bool mass_type_fragment_
protected

mass type of fragment peaks (0 - monoisotopic; 1 - average)

◆ mass_type_parent_

bool mass_type_parent_
protected

mass type of the parent peak (0 - monoisotopic; 1 - average)

◆ match_peak_allowed_error_

Size match_peak_allowed_error_
protected

number of peaks that may lack this test

◆ match_peak_count_

Size match_peak_count_
protected

number of the top abundant peaks to match with theoretical one

◆ match_peak_tolerance_

float match_peak_tolerance_
protected

minimum distance between two experimental peaks

◆ max_AA_per_mod_per_peptide_

Size max_AA_per_mod_per_peptide_
protected

maximum number of amino acids containing the same modification in a peptide

◆ max_internal_cleavage_sites_

Size max_internal_cleavage_sites_
protected

maximum number of internal cleavage sites

0 The FASTA file contains amino acid codes. No translation is needed. This is the best and fastest case. 1 The DNA sequence is scanned left to right (forward direction). The amino acid code starts with the first DNA code. 2 The DNA sequence is scanned left to right (forward direction). The amino acid code starts with the second DNA code. 3 The DNA sequence is scanned left to right (forward direction). The amino acid code starts with the third DNA code. 4 The DNA sequence is scanned right to left (backward direction for the complementary strand). The amino acid code starts with the first DNA code. 5 The DNA sequence is scanned right to left (backward direction for the complementary strand). The amino acid code starts with the second DNA code. 6 The DNA sequence is scanned right to left (backward direction for the complementary strand). The amino acid code starts with the third DNA code. 7 Use each of the DNA translations of the codes 1; 2; 3. 8 Use each of the DNA translations of the codes 4; 5; 6. 9 Use each of the DNA translations of the codes 1; 2; 3; 4; 5; 6.

◆ max_mods_per_peptide_

Size max_mods_per_peptide_
protected

maximum number of modifications per peptide

◆ neutral_losses_for_ions_

String neutral_losses_for_ions_
protected

whether neutral losses are considered for the a-; b- and y-ions (e.g. 011 for b- and y-ions)

◆ normalize_xcorr_

bool normalize_xcorr_
protected

whether to display normalized xcorr values

◆ nucleotide_reading_frame_

Size nucleotide_reading_frame_
protected

nucleotide reading frame:

◆ output_lines_

Size output_lines_
protected

number of peptides to be displayed

◆ partial_sequence_

String partial_sequence_
protected

space-delimited list of sequence parts that have to occur in the theoretical spectra

◆ peak_mass_tolerance_

float peak_mass_tolerance_
protected

tolerance for matching a theoretical to an experimental peak

◆ peptide_mass_unit_

Size peptide_mass_unit_
protected

peptide mass unit (0 = amu; 1 = mmu; 2 = ppm)

◆ precursor_mass_tolerance_

float precursor_mass_tolerance_
protected

tolerance for matching a theoretical to an experimental peptide

◆ print_duplicate_references_

bool print_duplicate_references_
protected

whether all proteins containing a found peptide should be displayed

◆ protein_mass_filter_

String protein_mass_filter_
protected

◆ PTMname_residues_mass_type_

std::map<String, std::vector<String> > PTMname_residues_mass_type_
protected

the modification names map to the affected residues, the mass change and the type

◆ remove_precursor_near_peaks_

bool remove_precursor_near_peaks_
protected

whether peaks near (15 amu) the precursor peak are removed

◆ residues_in_upper_case_

bool residues_in_upper_case_
protected

whether residues are in upper case

◆ sequence_header_filter_

String sequence_header_filter_
protected

space-delimited list of sequences that have to occur or be absent (preceded by a tilde) in a protein header; to be considered

◆ show_fragment_ions_

bool show_fragment_ions_
protected

whether to display fragment ions

◆ snd_database_

String snd_database_
protected

second database used