#include <OpenMS/KERNEL/FeatureMap.h>
#include <OpenMS/KERNEL/MSSpectrum.h>
#include <OpenMS/KERNEL/MSExperiment.h>
#include <OpenMS/KERNEL/RichPeak1D.h>
START_TEST(FileHandler, "$Id$")
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace OpenMS;
using namespace std;
START_SECTION((static FileTypes::Type getTypeByFileName(const String &filename)))
FileHandler tmp;
TEST_EQUAL(tmp.getTypeByFileName("test.bla"), FileTypes::UNKNOWN)
TEST_EQUAL(tmp.getTypeByFileName("test.dta"), FileTypes::DTA)
TEST_EQUAL(tmp.getTypeByFileName("test.DTA2D"), FileTypes::DTA2D)
TEST_EQUAL(tmp.getTypeByFileName("test.MzData"), FileTypes::MZDATA)
TEST_EQUAL(tmp.getTypeByFileName("test.MZXML"), FileTypes::MZXML)
TEST_EQUAL(tmp.getTypeByFileName("test.featureXML"), FileTypes::FEATUREXML)
TEST_EQUAL(tmp.getTypeByFileName("test.idXML"), FileTypes::IDXML)
TEST_EQUAL(tmp.getTypeByFileName("test.consensusXML"), FileTypes::CONSENSUSXML)
TEST_EQUAL(tmp.getTypeByFileName("test.mGf"), FileTypes::MGF)
TEST_EQUAL(tmp.getTypeByFileName("test.ini"), FileTypes::INI)
TEST_EQUAL(tmp.getTypeByFileName("test.toPPas"), FileTypes::TOPPAS)
TEST_EQUAL(tmp.getTypeByFileName("test.TraFoXML"), FileTypes::TRANSFORMATIONXML)
TEST_EQUAL(tmp.getTypeByFileName("test.MzML"), FileTypes::MZML)
TEST_EQUAL(tmp.getTypeByFileName(OPENMS_GET_TEST_DATA_PATH("MzMLFile_6_uncompressed.mzML.bz2")), FileTypes::MZML)
TEST_EQUAL(tmp.getTypeByFileName(OPENMS_GET_TEST_DATA_PATH("MzMLFile_6_uncompressed.mzML.gz")), FileTypes::MZML)
TEST_EQUAL(tmp.getTypeByFileName("test.mS2"), FileTypes::MS2)
ExitCodes main_(int, const char **)
{
vector<ProteinIdentification> protein_identifications;
vector<PeptideIdentification> identifications;
PeptideIdentification peptide_identification;
DateTime date_time = DateTime::now();
String date_time_string = date_time.get();
peptide_identification.setIdentifier("In-silico_digestion" + date_time_string);
ProteinIdentification protein_identification;
protein_identifications.push_back(ProteinIdentification());
//-------------------------------------------------------------
// parsing parameters
//-------------------------------------------------------------
String inputfile_name = getStringOption_("in");
String outputfile_name = getStringOption_("out");
//input file type
FileHandler fh;
FileTypes::Type out_type = FileTypes::nameToType(getStringOption_("out_type"));
if (out_type == FileTypes::UNKNOWN)
{
out_type = fh.getTypeByFileName(outputfile_name);
writeDebug_(String("Output file type: ") + FileTypes::typeToName(out_type), 2);
}
if (out_type == FileTypes::UNKNOWN)
{
LOG_ERROR << ("Error: Could not determine output file type!") << std::endl;
return PARSE_ERROR;
}
Size min_size = getIntOption_("min_length");
Size max_size = getIntOption_("max_length");
Size missed_cleavages = getIntOption_("missed_cleavages");
bool has_FASTA_output = (out_type == FileTypes::FASTA);
//-------------------------------------------------------------
// reading input
//-------------------------------------------------------------
std::vector<FASTAFile::FASTAEntry> protein_data;
FASTAFile().load(inputfile_name, protein_data);
//-------------------------------------------------------------
// calculations
//-------------------------------------------------------------
// This should be updated if more cleavage enzymes are available
ProteinIdentification::SearchParameters search_parameters;
String enzyme = getStringOption_("enzyme");
EnzymaticDigestion digestor;
if (enzyme == "Trypsin")
{
digestor.setEnzyme(EnzymaticDigestion::ENZYME_TRYPSIN);
digestor.setMissedCleavages(missed_cleavages);
search_parameters.enzyme = ProteinIdentification::TRYPSIN;
}
else if (enzyme == "none")
{
search_parameters.enzyme = ProteinIdentification::NO_ENZYME;
}
else
{
LOG_ERROR << "Internal error in Digestor, when evaluating enzyme name! Please report this!" << std::endl;
return ILLEGAL_PARAMETERS;
}
vector<String> protein_accessions(1);
PeptideHit temp_peptide_hit;
protein_identifications[0].setSearchParameters(search_parameters);
protein_identifications[0].setDateTime(date_time);
protein_identifications[0].setSearchEngine("In-silico digestion");
protein_identifications[0].setIdentifier("In-silico_digestion" + date_time_string);
std::vector<FASTAFile::FASTAEntry> all_peptides;
Size dropped_bylength(0); // stats for removing candidates
for (Size i = 0; i < protein_data.size(); ++i)
{
if (!has_FASTA_output)
{
protein_accessions[0] = protein_data[i].identifier;
ProteinHit temp_protein_hit;
temp_protein_hit.setSequence(protein_data[i].sequence);
temp_protein_hit.setAccession(protein_accessions[0]);
protein_identifications[0].insertHit(temp_protein_hit);
temp_peptide_hit.setProteinAccessions(protein_accessions);
}
vector<AASequence> temp_peptides;
if (enzyme == "none")
{
temp_peptides.push_back(AASequence(protein_data[i].sequence));
}
else
{
digestor.digest(AASequence(protein_data[i].sequence), temp_peptides);
}
for (Size j = 0; j < temp_peptides.size(); ++j)
{
if ((temp_peptides[j].size() >= min_size) &&
(temp_peptides[j].size() <= max_size))
{
if (!has_FASTA_output)
{
temp_peptide_hit.setSequence(temp_peptides[j]);
peptide_identification.insertHit(temp_peptide_hit);
identifications.push_back(peptide_identification);
peptide_identification.setHits(std::vector<PeptideHit>()); // clear
}
else // for FASTA file output
{
FASTAFile::FASTAEntry pep(protein_data[i].identifier, protein_data[i].description, temp_peptides[j].toString());
all_peptides.push_back(pep);
}
}
else
{
++dropped_bylength;
}
}
}
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
if (has_FASTA_output)
{
FASTAFile().store(outputfile_name, all_peptides);
}
else
{
IdXMLFile().store(outputfile_name,
protein_identifications,
identifications);
}
Size pep_remaining_count = (has_FASTA_output ? all_peptides.size() : identifications.size());
LOG_INFO << "Statistics:\n"
<< " total #peptides after digestion: " << pep_remaining_count + dropped_bylength << "\n"
<< " removed #peptides (length restrictions): " << dropped_bylength << "\n"
<< " remaining #peptides: " << pep_remaining_count << std::endl;
return EXECUTION_OK;
}
ExitCodes main_(int, const char**) override
{
vector<ProteinIdentification> protein_identifications;
vector<PeptideIdentification> identifications;
PeptideIdentification peptide_identification;
DateTime date_time = DateTime::now();
String date_time_string = date_time.get();
peptide_identification.setIdentifier("In-silico_digestion" + date_time_string);
ProteinIdentification protein_identification;
protein_identifications.push_back(ProteinIdentification());
//-------------------------------------------------------------
// parsing parameters
//-------------------------------------------------------------
String inputfile_name = getStringOption_("in");
String outputfile_name = getStringOption_("out");
FASTAID FASTA_ID = getStringOption_("FASTA:ID") == "parent" ? PARENT : (getStringOption_("FASTA:ID") == "number" ? NUMBER : BOTH);
bool keep_FASTA_desc = (getStringOption_("FASTA:description") == "keep");
// output file type
FileHandler fh;
FileTypes::Type out_type = FileTypes::nameToType(getStringOption_("out_type"));
if (out_type == FileTypes::UNKNOWN)
{
out_type = fh.getTypeByFileName(outputfile_name);
writeDebug_(String("Output file type: ") + FileTypes::typeToName(out_type), 2);
}
if (out_type == FileTypes::UNKNOWN)
{
LOG_ERROR << ("Error: Could not determine output file type!") << std::endl;
return PARSE_ERROR;
}
Size min_size = getIntOption_("min_length");
Size max_size = getIntOption_("max_length");
Size missed_cleavages = getIntOption_("missed_cleavages");
bool has_FASTA_output = (out_type == FileTypes::FASTA);
//-------------------------------------------------------------
// reading input
//-------------------------------------------------------------
FASTAFile ff;
ff.readStart(inputfile_name);
if (has_FASTA_output) ff.writeStart(outputfile_name);
//-------------------------------------------------------------
// calculations
//-------------------------------------------------------------
// This should be updated if more cleavage enzymes are available
ProteinIdentification::SearchParameters search_parameters;
String enzyme = getStringOption_("enzyme");
ProteaseDigestion digestor;
digestor.setEnzyme(enzyme);
digestor.setMissedCleavages(missed_cleavages);
search_parameters.digestion_enzyme = *ProteaseDB::getInstance()->getEnzyme(enzyme);
PeptideHit temp_peptide_hit;
PeptideEvidence temp_pe;
protein_identifications[0].setSearchParameters(search_parameters);
protein_identifications[0].setDateTime(date_time);
protein_identifications[0].setSearchEngine("In-silico digestion");
protein_identifications[0].setIdentifier("In-silico_digestion" + date_time_string);
Size dropped_by_length(0); // stats for removing candidates
Size fasta_out_count(0);
FASTAFile::FASTAEntry fe;
while (ff.readNext(fe))
{
if (!has_FASTA_output)
{
ProteinHit temp_protein_hit;
temp_protein_hit.setSequence(fe.sequence);
temp_protein_hit.setAccession(fe.identifier);
protein_identifications[0].insertHit(temp_protein_hit);
temp_pe.setProteinAccession(fe.identifier);
temp_peptide_hit.setPeptideEvidences(vector<PeptideEvidence>(1, temp_pe));
}
vector<AASequence> current_digest;
if (enzyme == "none")
{
current_digest.push_back(AASequence::fromString(fe.sequence));
}
else
{
dropped_by_length += digestor.digest(AASequence::fromString(fe.sequence), current_digest, min_size, max_size);
}
String id = fe.identifier;
for (auto const& s : current_digest)
{
if (!has_FASTA_output)
{
temp_peptide_hit.setSequence(s);
peptide_identification.insertHit(temp_peptide_hit);
identifications.push_back(peptide_identification);
peptide_identification.setHits(std::vector<PeptideHit>()); // clear
}
else // for FASTA file output
{
++fasta_out_count;
switch (FASTA_ID)
{
case PARENT: break;
case NUMBER: id = String(fasta_out_count); break;
case BOTH: id = fe.identifier + "_" + String(fasta_out_count); break;
}
ff.writeNext(FASTAFile::FASTAEntry(id, keep_FASTA_desc ? fe.description : "", s.toString()));
}
}
}
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
if (has_FASTA_output)
{
ff.writeEnd();
}
else
{
IdXMLFile().store(outputfile_name,
protein_identifications,
identifications);
}
Size pep_remaining_count = (has_FASTA_output ? fasta_out_count : identifications.size());
LOG_INFO << "Statistics:\n"
<< " file: " << inputfile_name << "\n"
<< " total #peptides after digestion: " << pep_remaining_count + dropped_by_length << "\n"
<< " removed #peptides (length restrictions): " << dropped_by_length << "\n"
<< " remaining #peptides: " << pep_remaining_count << std::endl;
return EXECUTION_OK;
}
ExitCodes
main_(int, const char**)
{
//-------------------------------------------------------------
// general variables and data
//-------------------------------------------------------------
FileHandler fh;
vector<PeptideIdentification> peptide_identifications;
vector<ProteinIdentification> protein_identifications;
//-------------------------------------------------------------
// reading input
//-------------------------------------------------------------
const String in = getStringOption_("in");
ProgressLogger logger;
logger.setLogType(ProgressLogger::CMD);
logger.startProgress(0, 1, "Loading...");
if (File::isDirectory(in))
{
const String in_directory = File::absolutePath(in).ensureLastChar('/');
const String mz_file = getStringOption_("mz_file");
const bool ignore_proteins_per_peptide = getFlag_("ignore_proteins_per_peptide");
UInt i = 0;
FileHandler fh;
FileTypes::Type type;
MSExperiment<Peak1D> msexperiment;
// Note: we had issues with leading zeroes, so let us represent scan numbers as Int (next line used to be map<String, float> num_and_rt;) However, now String::toInt() might throw.
map<Int, float> num_and_rt;
vector<String> NativeID;
// The mz-File (if given)
if (!mz_file.empty())
{
type = fh.getTypeByFileName(mz_file);
fh.loadExperiment(mz_file, msexperiment, type);
for (MSExperiment<Peak1D>::Iterator spectra_it = msexperiment.begin(); spectra_it != msexperiment.end(); ++spectra_it)
{
String(spectra_it->getNativeID()).split('=', NativeID);
try
{
num_and_rt[NativeID[1].toInt()] = spectra_it->getRT();
// cout << "num_and_rt: " << NativeID[1] << " = " << NativeID[1].toInt() << " : " << num_and_rt[NativeID[1].toInt()] << endl; // CG debuggging 2009-07-01
}
catch (Exception::ConversionError& e)
{
writeLog_(String("Error: Cannot read scan number as integer. '") + e.getMessage());
}
}
}
// Get list of the actual Sequest .out-Files
StringList in_files;
if (!File::fileList(in_directory, String("*.out"), in_files))
{
writeLog_(String("Error: No .out files found in '") + in_directory + "'. Aborting!");
}
// Now get to work ...
for (vector<String>::const_iterator in_files_it = in_files.begin(); in_files_it != in_files.end(); ++in_files_it)
{
vector<PeptideIdentification> peptide_ids_seq;
ProteinIdentification protein_id_seq;
vector<double> pvalues_seq;
vector<String> in_file_vec;
SequestOutfile sequest_outfile;
writeDebug_(String("Reading file ") + *in_files_it, 3);
try
{
sequest_outfile.load((String) (in_directory + *in_files_it), peptide_ids_seq, protein_id_seq, 1.0, pvalues_seq, "Sequest", ignore_proteins_per_peptide);
in_files_it->split('.', in_file_vec);
for (Size j = 0; j < peptide_ids_seq.size(); ++j)
{
// We have to explicitly set the identifiers, because the normal set ones are composed of search engine name and date, which is the same for a bunch of sequest out-files.
peptide_ids_seq[j].setIdentifier(*in_files_it + "_" + i);
Int scan_number = 0;
if (!mz_file.empty())
{
try
{
scan_number = in_file_vec[2].toInt();
peptide_ids_seq[j].setRT(num_and_rt[scan_number]);
}
catch (Exception::ConversionError& e)
{
writeLog_(String("Error: Cannot read scan number as integer. '") + e.getMessage());
}
catch (exception& e)
{
writeLog_(String("Error: Cannot read scan number as integer. '") + e.what());
}
//double real_mz = ( peptide_ids_seq[j].getMZ() - hydrogen_mass )/ (double)peptide_ids_seq[j].getHits()[0].getCharge(); // ???? semantics of mz
const double real_mz = peptide_ids_seq[j].getMZ() / (double) peptide_ids_seq[j].getHits()[0].getCharge();
peptide_ids_seq[j].setMZ(real_mz);
}
writeDebug_(String("scan: ") + String(scan_number) + String(" RT: ") + String(peptide_ids_seq[j].getRT()) + " MZ: " + String(peptide_ids_seq[j].getMZ()) + " Ident: " + peptide_ids_seq[j].getIdentifier(), 4);
peptide_identifications.push_back(peptide_ids_seq[j]);
}
protein_id_seq.setIdentifier(*in_files_it + "_" + i);
protein_identifications.push_back(protein_id_seq);
++i;
}
catch (Exception::ParseError& pe)
{
writeLog_(pe.getMessage() + String("(file: ") + *in_files_it + ")");
throw;
}
catch (...)
{
writeLog_(String("Error reading file: ") + *in_files_it);
throw;
}
}
writeDebug_("All files processed.", 3);
} // ! directory
else
{
FileTypes::Type in_type = fh.getType(in);
if (in_type == FileTypes::PEPXML)
{
String exp_name = getStringOption_("mz_file");
String orig_name = getStringOption_("mz_name");
bool use_precursor_data = getFlag_("use_precursor_data");
if (exp_name.empty())
{
PepXMLFile().load(in, protein_identifications,
peptide_identifications, orig_name);
}
else
{
MSExperiment<> exp;
fh.loadExperiment(exp_name, exp);
if (!orig_name.empty())
{
exp_name = orig_name;
}
PepXMLFile().load(in, protein_identifications,
peptide_identifications, exp_name, exp,
use_precursor_data);
}
}
else if (in_type == FileTypes::IDXML)
{
IdXMLFile().load(in, protein_identifications, peptide_identifications);
}
else if (in_type == FileTypes::MZIDENTML)
{
LOG_WARN << "Converting from mzid: you might experience loss of information depending on the capabilities of the target format." << endl;
MzIdentMLFile().load(in, protein_identifications, peptide_identifications);
}
else if (in_type == FileTypes::PROTXML)
{
protein_identifications.resize(1);
peptide_identifications.resize(1);
ProtXMLFile().load(in, protein_identifications[0],
peptide_identifications[0]);
}
else if (in_type == FileTypes::OMSSAXML)
{
protein_identifications.resize(1);
OMSSAXMLFile().load(in, protein_identifications[0],
peptide_identifications, true);
}
else if (in_type == FileTypes::MASCOTXML)
{
String scan_regex = getStringOption_("scan_regex");
String exp_name = getStringOption_("mz_file");
MascotXMLFile::RTMapping rt_mapping;
if (!exp_name.empty())
{
PeakMap exp;
// load only MS2 spectra:
fh.getOptions().addMSLevel(2);
fh.loadExperiment(exp_name, exp, FileTypes::MZML, log_type_);
MascotXMLFile::generateRTMapping(exp.begin(), exp.end(), rt_mapping);
}
protein_identifications.resize(1);
MascotXMLFile().load(in, protein_identifications[0],
peptide_identifications, rt_mapping, scan_regex);
}
else if (in_type == FileTypes::XML)
{
ProteinIdentification protein_id;
XTandemXMLFile().load(in, protein_id, peptide_identifications);
protein_id.setSearchEngineVersion("");
protein_id.setSearchEngine("XTandem");
protein_identifications.push_back(protein_id);
String exp_name = getStringOption_("mz_file");
if (!exp_name.empty())
{
PeakMap exp;
fh.getOptions().addMSLevel(2);
fh.loadExperiment(exp_name, exp, FileTypes::MZML, log_type_);
for (vector<PeptideIdentification>::iterator it = peptide_identifications.begin(); it != peptide_identifications.end(); ++it)
{
UInt id = (Int)it->getMetaValue("spectrum_id");
--id; // native IDs were written 1-based
if (id < exp.size())
{
it->setRT(exp[id].getRT());
double pre_mz(0.0);
if (!exp[id].getPrecursors().empty()) pre_mz = exp[id].getPrecursors()[0].getMZ();
it->setMZ(pre_mz);
it->removeMetaValue("spectrum_id");
}
else
{
LOG_ERROR << "XTandem xml: Error: id '" << id << "' not found in peak map!" << endl;
}
}
}
}
else
{
writeLog_("Unknown input file type given. Aborting!");
printUsage_();
return ILLEGAL_PARAMETERS;
}
}
logger.endProgress();
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
const String out = getStringOption_("out");
FileTypes::Type out_type = FileTypes::nameToType(getStringOption_("out_type"));
if (out_type == FileTypes::UNKNOWN)
{
out_type = fh.getTypeByFileName(out);
}
if (out_type == FileTypes::UNKNOWN)
{
writeLog_("Error: Could not determine output file type!");
return PARSE_ERROR;
}
logger.startProgress(0, 1, "Storing...");
if (out_type == FileTypes::PEPXML)
{
bool peptideprophet_analyzed = getFlag_("peptideprophet_analyzed");
String mz_file = getStringOption_("mz_file");
String mz_name = getStringOption_("mz_name");
PepXMLFile().store(out, protein_identifications, peptide_identifications, mz_file, mz_name, peptideprophet_analyzed);
}
else if (out_type == FileTypes::IDXML)
{
IdXMLFile().store(out, protein_identifications, peptide_identifications);
}
else if (out_type == FileTypes::MZIDENTML)
{
MzIdentMLFile().store(out, protein_identifications, peptide_identifications);
}
else if (out_type == FileTypes::FASTA)
{
Size count = 0;
ofstream fasta(out.c_str(), ios::out);
for (Size i = 0; i < peptide_identifications.size(); ++i)
{
for (Size l = 0; l < peptide_identifications[i].getHits().size(); ++l)
{
const PeptideHit& hit = peptide_identifications[i].getHits()[l];
fasta << ">" << hit.getSequence().toUnmodifiedString() << "|" << count++
<< "|" << hit.getSequence().toString() << endl;
String seq = hit.getSequence().toUnmodifiedString();
// FASTA files should have at most 60 characters of sequence info per line
for (Size j = 0; j < seq.size(); j += 60)
{
Size k = min(j + 60, seq.size());
fasta << string(seq[j], seq[k]) << endl;
}
}
}
}
else
{
writeLog_("Unsupported output file type given. Aborting!");
printUsage_();
return ILLEGAL_PARAMETERS;
}
logger.endProgress();
return EXECUTION_OK;
}
ExitCodes main_(int , const char**)
{
String out_meta = getStringOption_("out");
String out_cached = out_meta + ".cached";
bool convert_back = getFlag_("convert_back");
FileHandler fh;
//input file type
String in = getStringOption_("in");
String in_cached = in + ".cached";
FileTypes::Type in_type = FileTypes::nameToType(getStringOption_("in_type"));
if (in_type == FileTypes::UNKNOWN)
{
in_type = fh.getType(in);
writeDebug_(String("Input file type: ") + FileTypes::typeToName(in_type), 2);
}
if (in_type == FileTypes::UNKNOWN)
{
writeLog_("Error: Could not determine input file type!");
return PARSE_ERROR;
}
//output file names and types
String out = getStringOption_("out");
FileTypes::Type out_type = FileTypes::nameToType(getStringOption_("out_type"));
if (out_type == FileTypes::UNKNOWN)
{
out_type = fh.getTypeByFileName(out);
}
if (out_type == FileTypes::UNKNOWN)
{
writeLog_("Error: Could not determine output file type!");
return PARSE_ERROR;
}
if (in_type == FileTypes::SQMASS && out_type == FileTypes::MZML)
{
MapType exp;
SqMassFile sqfile;
MzMLFile f;
sqfile.load(in, exp);
f.store(out, exp);
return EXECUTION_OK;
}
else if (in_type == FileTypes::MZML && out_type == FileTypes::SQMASS)
{
MzMLFile f;
SqMassFile sqfile;
MapType exp;
f.load(in, exp);
sqfile.store(out, exp);
return EXECUTION_OK;
}
if (!convert_back)
{
MapType exp;
CachedmzML cacher;
MzMLFile f;
cacher.setLogType(log_type_);
f.setLogType(log_type_);
f.load(in,exp);
cacher.writeMemdump(exp, out_cached);
cacher.writeMetadata(exp, out_meta, true);
}
else
{
MzMLFile f;
MapType meta_exp;
CachedmzML cacher;
MapType exp_reading;
cacher.setLogType(log_type_);
f.setLogType(log_type_);
f.load(in,meta_exp);
cacher.readMemdump(exp_reading, in_cached);
std::cout << " read back, got " << exp_reading.size() << " spectra " << exp_reading.getChromatograms().size() << " chromats " << std::endl;
{
for (Size i=0; i<meta_exp.size(); ++i)
{
for (Size j = 0; j < meta_exp[i].getDataProcessing().size(); j++)
{
if (meta_exp[i].getDataProcessing()[j]->metaValueExists("cached_data"))
{
meta_exp[i].getDataProcessing()[j]->removeMetaValue("cached_data");
}
}
}
for (Size i=0; i < meta_exp.getNrChromatograms(); ++i)
{
for (Size j = 0; j < meta_exp.getChromatogram(i).getDataProcessing().size(); j++)
{
if (meta_exp.getChromatogram(i).getDataProcessing()[j]->metaValueExists("cached_data"))
{
meta_exp.getChromatogram(i).getDataProcessing()[j]->removeMetaValue("cached_data");
}
}
}
}
if (meta_exp.size() != exp_reading.size())
{
std::cerr << " Both experiments need to have the same size!";
}
for (Size i=0; i<exp_reading.size(); ++i)
{
for (Size j = 0; j < exp_reading[i].size(); j++)
{
meta_exp[i].push_back(exp_reading[i][j]);
}
}
std::vector<MSChromatogram<ChromatogramPeak> > chromatograms = exp_reading.getChromatograms();
std::vector<MSChromatogram<ChromatogramPeak> > old_chromatograms = meta_exp.getChromatograms();
for (Size i=0; i<chromatograms.size(); ++i)
{
for (Size j = 0; j < chromatograms[i].size(); j++)
{
old_chromatograms[i].push_back(chromatograms[i][j]);
}
}
meta_exp.setChromatograms(old_chromatograms);
f.store(out_meta,meta_exp);
}
return EXECUTION_OK;
}
ExitCodes main_(int, const char**)
{
//-------------------------------------------------------------
// parameter handling
//-------------------------------------------------------------
//input file names
String in = getStringOption_("in");
//input file type
FileHandler fh;
FileTypes::Type in_type = FileTypes::nameToType(getStringOption_("in_type"));
if (in_type == FileTypes::UNKNOWN)
{
in_type = fh.getType(in);
writeDebug_(String("Input file type: ") + FileTypes::typeToName(in_type), 2);
}
if (in_type == FileTypes::UNKNOWN)
{
writeLog_("Error: Could not determine input file type!");
return PARSE_ERROR;
}
//output file names and types
String out = getStringOption_("out");
FileTypes::Type out_type = FileTypes::nameToType(getStringOption_("out_type"));
if (out_type == FileTypes::UNKNOWN)
{
out_type = fh.getTypeByFileName(out);
}
if (out_type == FileTypes::UNKNOWN)
{
writeLog_("Error: Could not determine output file type!");
return PARSE_ERROR;
}
bool TIC_DTA2D = getFlag_("TIC_DTA2D");
writeDebug_(String("Output file type: ") + FileTypes::typeToName(out_type), 1);
//-------------------------------------------------------------
// reading input
//-------------------------------------------------------------
typedef MSExperiment<Peak1D> MSExperimentType;
MSExperimentType exp;
typedef MSExperimentType::SpectrumType SpectrumType;
typedef FeatureMap<> FeatureMapType;
FeatureMapType fm;
ConsensusMap cm;
writeDebug_(String("Loading input file"), 1);
if (in_type == FileTypes::CONSENSUSXML)
{
ConsensusXMLFile().load(in, cm);
cm.sortByPosition();
if ((out_type != FileTypes::FEATUREXML) &&
(out_type != FileTypes::CONSENSUSXML))
{
// You you will lose information and waste memory. Enough reasons to issue a warning!
writeLog_("Warning: Converting consensus features to peaks. You will lose information!");
exp.set2DData(cm);
}
}
else if (in_type == FileTypes::EDTA)
{
EDTAFile().load(in, cm);
cm.sortByPosition();
if ((out_type != FileTypes::FEATUREXML) &&
(out_type != FileTypes::CONSENSUSXML))
{
// You you will lose information and waste memory. Enough reasons to issue a warning!
writeLog_("Warning: Converting consensus features to peaks. You will lose information!");
exp.set2DData(cm);
}
}
else if (in_type == FileTypes::FEATUREXML ||
in_type == FileTypes::TSV ||
in_type == FileTypes::PEPLIST ||
in_type == FileTypes::KROENIK)
{
fh.loadFeatures(in, fm, in_type);
fm.sortByPosition();
if ((out_type != FileTypes::FEATUREXML) &&
(out_type != FileTypes::CONSENSUSXML))
{
// You will lose information and waste memory. Enough reasons to issue a warning!
writeLog_("Warning: Converting features to peaks. You will lose information! Mass traces are added, if present as 'num_of_masstraces' and 'masstrace_intensity_<X>' (X>=0) meta values.");
exp.set2DData<true>(fm);
}
}
else
{
fh.loadExperiment(in, exp, in_type, log_type_);
}
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
writeDebug_(String("Writing output file"), 1);
if (out_type == FileTypes::MZML)
{
//add data processing entry
addDataProcessing_(exp, getProcessingInfo_(DataProcessing::
CONVERSION_MZML));
MzMLFile f;
f.setLogType(log_type_);
ChromatogramTools().convertSpectraToChromatograms(exp, true);
f.store(out, exp);
}
else if (out_type == FileTypes::MZDATA)
{
//annotate output with data processing info
addDataProcessing_(exp, getProcessingInfo_(DataProcessing::
CONVERSION_MZDATA));
MzDataFile f;
f.setLogType(log_type_);
ChromatogramTools().convertChromatogramsToSpectra<MSExperimentType>(exp);
f.store(out, exp);
}
else if (out_type == FileTypes::MZXML)
{
//annotate output with data processing info
addDataProcessing_(exp, getProcessingInfo_(DataProcessing::
CONVERSION_MZXML));
MzXMLFile f;
f.setLogType(log_type_);
ChromatogramTools().convertChromatogramsToSpectra<MSExperimentType>(exp);
f.store(out, exp);
}
else if (out_type == FileTypes::DTA2D)
{
//add data processing entry
addDataProcessing_(exp, getProcessingInfo_(DataProcessing::
FORMAT_CONVERSION));
DTA2DFile f;
f.setLogType(log_type_);
ChromatogramTools().convertChromatogramsToSpectra<MSExperimentType>(exp);
if (TIC_DTA2D)
{
// store the total ion chromatogram (TIC)
f.storeTIC(out, exp);
}
else
{
// store entire experiment
f.store(out, exp);
}
}
else if (out_type == FileTypes::MGF)
{
//add data processing entry
addDataProcessing_(exp, getProcessingInfo_(DataProcessing::
FORMAT_CONVERSION));
MascotGenericFile f;
f.setLogType(log_type_);
f.store(out, exp);
}
else if (out_type == FileTypes::FEATUREXML)
{
if ((in_type == FileTypes::FEATUREXML) || (in_type == FileTypes::TSV) ||
(in_type == FileTypes::PEPLIST) || (in_type == FileTypes::KROENIK))
{
fm.applyMemberFunction(&UniqueIdInterface::setUniqueId);
}
else if (in_type == FileTypes::CONSENSUSXML || in_type == FileTypes::EDTA)
{
ConsensusMap::convert(cm, true, fm);
}
else // not loaded as feature map or consensus map
{
// The feature specific information is only defaulted. Enough reasons to issue a warning!
writeLog_("Warning: Converting peaks to features will lead to incomplete features!");
fm.clear();
fm.reserve(exp.getSize());
typedef FeatureMapType::FeatureType FeatureType;
FeatureType feature;
feature.setQuality(0, 1); // override default
feature.setQuality(1, 1); // override default
feature.setOverallQuality(1); // override default
for (MSExperimentType::ConstIterator spec_iter = exp.begin();
spec_iter != exp.end();
++spec_iter
)
{
feature.setRT(spec_iter->getRT());
for (SpectrumType::ConstIterator peak1_iter = spec_iter->begin();
peak1_iter != spec_iter->end();
++peak1_iter
)
{
feature.setMZ(peak1_iter->getMZ());
feature.setIntensity(peak1_iter->getIntensity());
feature.setUniqueId();
fm.push_back(feature);
}
}
fm.updateRanges();
}
addDataProcessing_(fm, getProcessingInfo_(DataProcessing::
FORMAT_CONVERSION));
FeatureXMLFile().store(out, fm);
}
else if (out_type == FileTypes::CONSENSUSXML)
{
if ((in_type == FileTypes::FEATUREXML) || (in_type == FileTypes::TSV) ||
(in_type == FileTypes::PEPLIST) || (in_type == FileTypes::KROENIK))
{
fm.applyMemberFunction(&UniqueIdInterface::setUniqueId);
ConsensusMap::convert(0, fm, cm);
}
// nothing to do for consensus input
else if (in_type == FileTypes::CONSENSUSXML || in_type == FileTypes::EDTA)
{
}
else // experimental data
{
ConsensusMap::convert(0, exp, cm, exp.size());
}
addDataProcessing_(cm, getProcessingInfo_(DataProcessing::
FORMAT_CONVERSION));
ConsensusXMLFile().store(out, cm);
}
else if (out_type == FileTypes::EDTA)
{
if (fm.size() > 0 && cm.size() > 0)
{
LOG_ERROR << "Internal error: cannot decide on container (Consensus or Feature)! This is a bug. Please report it!";
return INTERNAL_ERROR;
}
if (fm.size() > 0) EDTAFile().store(out, fm);
else if (cm.size() > 0) EDTAFile().store(out, cm);
}
else
{
writeLog_("Unknown output file type given. Aborting!");
printUsage_();
return ILLEGAL_PARAMETERS;
}
return EXECUTION_OK;
}
ExitCodes main_(int, const char**) override
{
vector<ProteinIdentification> protein_identifications;
vector<PeptideIdentification> identifications;
PeptideIdentification peptide_identification;
DateTime date_time = DateTime::now();
String date_time_string = date_time.get();
peptide_identification.setIdentifier("In-silico_digestion" + date_time_string);
ProteinIdentification protein_identification;
protein_identifications.push_back(ProteinIdentification());
//-------------------------------------------------------------
// parsing parameters
//-------------------------------------------------------------
String inputfile_name = getStringOption_("in");
String outputfile_name = getStringOption_("out");
// output file type
FileHandler fh;
FileTypes::Type out_type = FileTypes::nameToType(getStringOption_("out_type"));
if (out_type == FileTypes::UNKNOWN)
{
out_type = fh.getTypeByFileName(outputfile_name);
writeDebug_(String("Output file type: ") + FileTypes::typeToName(out_type), 2);
}
if (out_type == FileTypes::UNKNOWN)
{
LOG_ERROR << ("Error: Could not determine output file type!") << std::endl;
return PARSE_ERROR;
}
Size min_size = getIntOption_("min_length");
Size max_size = getIntOption_("max_length");
Size missed_cleavages = getIntOption_("missed_cleavages");
bool has_FASTA_output = (out_type == FileTypes::FASTA);
//-------------------------------------------------------------
// reading input
//-------------------------------------------------------------
std::vector<FASTAFile::FASTAEntry> protein_data;
FASTAFile().load(inputfile_name, protein_data);
//-------------------------------------------------------------
// calculations
//-------------------------------------------------------------
// This should be updated if more cleavage enzymes are available
ProteinIdentification::SearchParameters search_parameters;
String enzyme = getStringOption_("enzyme");
ProteaseDigestion digestor;
digestor.setEnzyme(enzyme);
digestor.setMissedCleavages(missed_cleavages);
search_parameters.digestion_enzyme = *ProteaseDB::getInstance()->getEnzyme(enzyme);
PeptideHit temp_peptide_hit;
PeptideEvidence temp_pe;
protein_identifications[0].setSearchParameters(search_parameters);
protein_identifications[0].setDateTime(date_time);
protein_identifications[0].setSearchEngine("In-silico digestion");
protein_identifications[0].setIdentifier("In-silico_digestion" + date_time_string);
std::vector<FASTAFile::FASTAEntry> all_peptides;
Size dropped_bylength(0); // stats for removing candidates
for (Size i = 0; i < protein_data.size(); ++i)
{
if (!has_FASTA_output)
{
ProteinHit temp_protein_hit;
temp_protein_hit.setSequence(protein_data[i].sequence);
temp_protein_hit.setAccession(protein_data[i].identifier);
protein_identifications[0].insertHit(temp_protein_hit);
temp_pe.setProteinAccession(protein_data[i].identifier);
temp_peptide_hit.setPeptideEvidences(vector<PeptideEvidence>(1, temp_pe));
}
vector<AASequence> temp_peptides;
if (enzyme == "none")
{
temp_peptides.push_back(AASequence::fromString(protein_data[i].sequence));
}
else
{
vector<AASequence> current_digest;
digestor.digest(AASequence::fromString(protein_data[i].sequence), current_digest);
// keep peptides that match length restrictions (and count those that don't match)
std::copy_if(current_digest.begin(), current_digest.end(), std::back_inserter(temp_peptides),
[&dropped_bylength, &min_size, &max_size](const AASequence& s) -> bool
{
bool valid_length = (s.size() >= min_size && s.size() <= max_size);
if (!valid_length)
{
++dropped_bylength;
return false;
}
return true;
});
}
for (auto s : temp_peptides)
{
if (!has_FASTA_output)
{
temp_peptide_hit.setSequence(s);
peptide_identification.insertHit(temp_peptide_hit);
identifications.push_back(peptide_identification);
peptide_identification.setHits(std::vector<PeptideHit>()); // clear
}
else // for FASTA file output
{
FASTAFile::FASTAEntry pep(protein_data[i].identifier, protein_data[i].description, s.toString());
all_peptides.push_back(pep);
}
}
}
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
if (has_FASTA_output)
{
FASTAFile().store(outputfile_name, all_peptides);
}
else
{
IdXMLFile().store(outputfile_name,
protein_identifications,
identifications);
}
Size pep_remaining_count = (has_FASTA_output ? all_peptides.size() : identifications.size());
LOG_INFO << "Statistics:\n"
<< " total #peptides after digestion: " << pep_remaining_count + dropped_bylength << "\n"
<< " removed #peptides (length restrictions): " << dropped_bylength << "\n"
<< " remaining #peptides: " << pep_remaining_count << std::endl;
return EXECUTION_OK;
}
ExitCodes main_(int, const char**)
{
//-------------------------------------------------------------
// parameter handling
//-------------------------------------------------------------
//input file names
String in = getStringOption_("in");
bool write_mzML_index = getFlag_("write_mzML_index");
//input file type
FileHandler fh;
FileTypes::Type in_type = FileTypes::nameToType(getStringOption_("in_type"));
if (in_type == FileTypes::UNKNOWN)
{
in_type = fh.getType(in);
writeDebug_(String("Input file type: ") + FileTypes::typeToName(in_type), 2);
}
if (in_type == FileTypes::UNKNOWN)
{
writeLog_("Error: Could not determine input file type!");
return PARSE_ERROR;
}
//output file names and types
String out = getStringOption_("out");
FileTypes::Type out_type = FileTypes::nameToType(getStringOption_("out_type"));
if (out_type == FileTypes::UNKNOWN)
{
out_type = fh.getTypeByFileName(out);
}
if (out_type == FileTypes::UNKNOWN)
{
writeLog_("Error: Could not determine output file type!");
return PARSE_ERROR;
}
bool TIC_DTA2D = getFlag_("TIC_DTA2D");
bool process_lowmemory = getFlag_("process_lowmemory");
writeDebug_(String("Output file type: ") + FileTypes::typeToName(out_type), 1);
String uid_postprocessing = getStringOption_("UID_postprocessing");
//-------------------------------------------------------------
// reading input
//-------------------------------------------------------------
typedef MSExperiment<Peak1D> MSExperimentType;
MSExperimentType exp;
typedef MSExperimentType::SpectrumType SpectrumType;
typedef FeatureMap FeatureMapType;
FeatureMapType fm;
ConsensusMap cm;
writeDebug_(String("Loading input file"), 1);
if (in_type == FileTypes::CONSENSUSXML)
{
ConsensusXMLFile().load(in, cm);
cm.sortByPosition();
if ((out_type != FileTypes::FEATUREXML) &&
(out_type != FileTypes::CONSENSUSXML))
{
// You you will lose information and waste memory. Enough reasons to issue a warning!
writeLog_("Warning: Converting consensus features to peaks. You will lose information!");
exp.set2DData(cm);
}
}
else if (in_type == FileTypes::EDTA)
{
EDTAFile().load(in, cm);
cm.sortByPosition();
if ((out_type != FileTypes::FEATUREXML) &&
(out_type != FileTypes::CONSENSUSXML))
{
// You you will lose information and waste memory. Enough reasons to issue a warning!
writeLog_("Warning: Converting consensus features to peaks. You will lose information!");
exp.set2DData(cm);
}
}
else if (in_type == FileTypes::FEATUREXML ||
in_type == FileTypes::TSV ||
in_type == FileTypes::PEPLIST ||
in_type == FileTypes::KROENIK)
{
fh.loadFeatures(in, fm, in_type);
fm.sortByPosition();
if ((out_type != FileTypes::FEATUREXML) &&
(out_type != FileTypes::CONSENSUSXML))
{
// You will lose information and waste memory. Enough reasons to issue a warning!
writeLog_("Warning: Converting features to peaks. You will lose information! Mass traces are added, if present as 'num_of_masstraces' and 'masstrace_intensity_<X>' (X>=0) meta values.");
exp.set2DData<true>(fm);
}
}
else if (process_lowmemory)
{
// Special switch for the low memory options:
// We can transform the complete experiment directly without first
// loading the complete data into memory. PlainMSDataWritingConsumer will
// write out mzML to disk as they are read from the input.
if (in_type == FileTypes::MZML && out_type == FileTypes::MZML)
{
PlainMSDataWritingConsumer consumer(out);
consumer.getOptions().setWriteIndex(write_mzML_index);
consumer.addDataProcessing(getProcessingInfo_(DataProcessing::CONVERSION_MZML));
MzMLFile mzmlfile;
mzmlfile.setLogType(log_type_);
mzmlfile.transform(in, &consumer);
return EXECUTION_OK;
}
else if (in_type == FileTypes::MZXML && out_type == FileTypes::MZML)
{
PlainMSDataWritingConsumer consumer(out);
consumer.getOptions().setWriteIndex(write_mzML_index);
consumer.addDataProcessing(getProcessingInfo_(DataProcessing::CONVERSION_MZML));
MzXMLFile mzxmlfile;
mzxmlfile.setLogType(log_type_);
mzxmlfile.transform(in, &consumer);
return EXECUTION_OK;
}
else
{
throw Exception::IllegalArgument(__FILE__, __LINE__, __PRETTY_FUNCTION__,
"Process_lowmemory option can only be used with mzML / mzXML input and mzML output data types.");
}
}
else
{
fh.loadExperiment(in, exp, in_type, log_type_);
}
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
writeDebug_(String("Writing output file"), 1);
if (out_type == FileTypes::MZML)
{
//add data processing entry
addDataProcessing_(exp, getProcessingInfo_(DataProcessing::
CONVERSION_MZML));
MzMLFile f;
f.setLogType(log_type_);
f.getOptions().setWriteIndex(write_mzML_index);
ChromatogramTools().convertSpectraToChromatograms(exp, true);
f.store(out, exp);
}
else if (out_type == FileTypes::MZDATA)
{
//annotate output with data processing info
addDataProcessing_(exp, getProcessingInfo_(DataProcessing::
CONVERSION_MZDATA));
MzDataFile f;
f.setLogType(log_type_);
ChromatogramTools().convertChromatogramsToSpectra<MSExperimentType>(exp);
f.store(out, exp);
}
else if (out_type == FileTypes::MZXML)
{
//annotate output with data processing info
addDataProcessing_(exp, getProcessingInfo_(DataProcessing::
CONVERSION_MZXML));
MzXMLFile f;
f.setLogType(log_type_);
ChromatogramTools().convertChromatogramsToSpectra<MSExperimentType>(exp);
f.store(out, exp);
}
else if (out_type == FileTypes::DTA2D)
{
//add data processing entry
addDataProcessing_(exp, getProcessingInfo_(DataProcessing::
FORMAT_CONVERSION));
DTA2DFile f;
f.setLogType(log_type_);
ChromatogramTools().convertChromatogramsToSpectra<MSExperimentType>(exp);
if (TIC_DTA2D)
{
// store the total ion chromatogram (TIC)
f.storeTIC(out, exp);
}
else
{
// store entire experiment
f.store(out, exp);
}
}
else if (out_type == FileTypes::MGF)
{
//add data processing entry
addDataProcessing_(exp, getProcessingInfo_(DataProcessing::
FORMAT_CONVERSION));
MascotGenericFile f;
f.setLogType(log_type_);
f.store(out, exp, getFlag_("MGF_compact"));
}
else if (out_type == FileTypes::FEATUREXML)
{
if ((in_type == FileTypes::FEATUREXML) || (in_type == FileTypes::TSV) ||
(in_type == FileTypes::PEPLIST) || (in_type == FileTypes::KROENIK))
{
if (uid_postprocessing == "ensure")
{
fm.applyMemberFunction(&UniqueIdInterface::ensureUniqueId);
} else if (uid_postprocessing == "reassign")
{
fm.applyMemberFunction(&UniqueIdInterface::setUniqueId);
}
}
else if (in_type == FileTypes::CONSENSUSXML || in_type == FileTypes::EDTA)
{
MapConversion::convert(cm, true, fm);
}
else // not loaded as feature map or consensus map
{
// The feature specific information is only defaulted. Enough reasons to issue a warning!
writeLog_("Warning: Converting peaks to features will lead to incomplete features!");
fm.clear();
fm.reserve(exp.getSize());
typedef FeatureMapType::FeatureType FeatureType;
FeatureType feature;
feature.setQuality(0, 1); // override default
feature.setQuality(1, 1); // override default
feature.setOverallQuality(1); // override default
for (MSExperimentType::ConstIterator spec_iter = exp.begin();
spec_iter != exp.end();
++spec_iter
)
{
feature.setRT(spec_iter->getRT());
for (SpectrumType::ConstIterator peak1_iter = spec_iter->begin();
peak1_iter != spec_iter->end();
++peak1_iter
)
{
feature.setMZ(peak1_iter->getMZ());
feature.setIntensity(peak1_iter->getIntensity());
feature.setUniqueId();
fm.push_back(feature);
}
}
fm.updateRanges();
}
addDataProcessing_(fm, getProcessingInfo_(DataProcessing::
FORMAT_CONVERSION));
FeatureXMLFile().store(out, fm);
}
else if (out_type == FileTypes::CONSENSUSXML)
{
if ((in_type == FileTypes::FEATUREXML) || (in_type == FileTypes::TSV) ||
(in_type == FileTypes::PEPLIST) || (in_type == FileTypes::KROENIK))
{
if (uid_postprocessing == "ensure")
{
fm.applyMemberFunction(&UniqueIdInterface::ensureUniqueId);
} else if (uid_postprocessing == "reassign")
{
fm.applyMemberFunction(&UniqueIdInterface::setUniqueId);
}
MapConversion::convert(0, fm, cm);
}
// nothing to do for consensus input
else if (in_type == FileTypes::CONSENSUSXML || in_type == FileTypes::EDTA)
{
}
else // experimental data
{
MapConversion::convert(0, exp, cm, exp.size());
}
addDataProcessing_(cm, getProcessingInfo_(DataProcessing::
FORMAT_CONVERSION));
ConsensusXMLFile().store(out, cm);
}
else if (out_type == FileTypes::EDTA)
{
if (fm.size() > 0 && cm.size() > 0)
{
LOG_ERROR << "Internal error: cannot decide on container (Consensus or Feature)! This is a bug. Please report it!";
return INTERNAL_ERROR;
}
if (fm.size() > 0) EDTAFile().store(out, fm);
else if (cm.size() > 0) EDTAFile().store(out, cm);
}
else if (out_type == FileTypes::CSV)
{
// as ibspectra is currently the only csv/text based format we assume
// that out_type == FileTypes::CSV means ibspectra, if more formats
// are added we need a more intelligent strategy to decide which
// conversion is requested
// IBSpectra selected as output type
if (in_type != FileTypes::CONSENSUSXML)
{
LOG_ERROR << "Incompatible input data: FileConverter can only convert consensusXML files to ibspectra format.";
return INCOMPATIBLE_INPUT_DATA;
}
IBSpectraFile ibfile;
ibfile.store(out, cm);
}
else
{
writeLog_("Unknown output file type given. Aborting!");
printUsage_();
return ILLEGAL_PARAMETERS;
}
return EXECUTION_OK;
}
