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//
// $Id$
//
//
// Original author: Darren Kessner <darren@proteowizard.org>
//
// Copyright 2008 Spielberg Family Center for Applied Proteomics
// Cedars-Sinai Medical Center, Los Angeles, California 90048
//
// Licensed under the Apache License, Version 2.0 (the "License");
// you may not use this file except in compliance with the License.
// You may obtain a copy of the License at
//
// http://www.apache.org/licenses/LICENSE-2.0
//
// Unless required by applicable law or agreed to in writing, software
// distributed under the License is distributed on an "AS IS" BASIS,
// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
// See the License for the specific language governing permissions and
// limitations under the License.
//
#include "pwiz_tools/common/FullReaderList.hpp"
#include "pwiz/data/msdata/MSDataFile.hpp"
#include "pwiz/data/msdata/MSDataMerger.hpp"
#include "pwiz/data/msdata/IO.hpp"
#include "pwiz/data/msdata/SpectrumInfo.hpp"
#include "pwiz/utility/misc/IterationListener.hpp"
#include "pwiz/utility/misc/IntegerSet.hpp"
#include "pwiz/analysis/spectrum_processing/SpectrumListFactory.hpp"
#include "pwiz/analysis/chromatogram_processing/ChromatogramListFactory.hpp"
#include "pwiz/Version.hpp"
#include "pwiz/data/msdata/Version.hpp"
#include "pwiz/analysis/Version.hpp"
#include "boost/program_options.hpp"
#include "boost/format.hpp"
#include "pwiz/utility/misc/Filesystem.hpp"
#include "pwiz/utility/misc/Std.hpp"
#include <boost/filesystem/detail/utf8_codecvt_facet.hpp>
using namespace pwiz::cv;
using namespace pwiz::data;
using namespace pwiz::msdata;
using namespace pwiz::analysis;
using namespace pwiz::util;
ostream* os_ = &cout;
/// Holds the results of the parseCommandLine function.
struct Config : public Reader::Config
{
vector<string> filenames;
vector<string> filters;
vector<string> chromatogramFilters;
string outputPath;
string extension;
string outputFile;
bool verbose;
MSDataFile::WriteConfig writeConfig;
string contactFilename;
bool merge;
IntegerSet runIndexSet;
Config()
: outputPath("."), verbose(false), merge(false)
{
simAsSpectra = false;
srmAsSpectra = false;
combineIonMobilitySpectra = false;
unknownInstrumentIsError = true;
}
string outputFilename(const string& inputFilename, const MSData& inputMSData) const;
};
string Config::outputFilename(const string& filename, const MSData& msd) const
{
string runId = msd.run.id;
// if necessary, adjust runId so it makes a suitable filename
if (!outputFile.empty())
{
runId = outputFile;
}
if (runId.empty())
runId = bfs::basename(filename);
else
{
string extension = bal::to_lower_copy(bfs::extension(runId));
if (extension == ".mzml" ||
extension == ".mzxml" ||
extension == ".xml" ||
extension == ".mgf" ||
extension == ".ms1" ||
extension == ".cms1" ||
extension == ".ms2" ||
extension == ".cms2" ||
extension == ".mz5")
runId = bfs::basename(runId);
}
// this list is for Windows; it's a superset of the POSIX list
string illegalFilename = "\\/*:?<>|\"";
for(char& c : runId)
if (illegalFilename.find(c) != string::npos)
c = '_';
bfs::path newFilename = runId + extension;
bfs::path fullPath = bfs::path(outputPath) / newFilename;
return fullPath.string();
}
ostream& operator<<(ostream& os, const Config& config)
{
os << "format: " << config.writeConfig << endl;
os << "outputPath: " << config.outputPath << endl;
os << "extension: " << config.extension << endl;
os << "contactFilename: " << config.contactFilename << endl;
os << "runIndexSet: " << config.runIndexSet << endl;
os << endl;
os << "spectrum list filters:\n ";
copy(config.filters.begin(), config.filters.end(), ostream_iterator<string>(os,"\n "));
os << endl;
os << "chromatogram list filters:\n ";
copy(config.chromatogramFilters.begin(), config.chromatogramFilters.end(), ostream_iterator<string>(os, "\n "));
os << endl;
os << "filenames:\n ";
copy(config.filenames.begin(), config.filenames.end(), ostream_iterator<string>(os,"\n "));
os << endl;
return os;
}
static double string_to_double( const std::string& str )
{
errno = 0;
const char* stringToConvert = str.c_str();
const char* endOfConversion = stringToConvert;
double value = STRTOD( stringToConvert, const_cast<char**>(&endOfConversion) );
if( value == 0.0 && stringToConvert == endOfConversion ) // error: conversion could not be performed
throw bad_lexical_cast(); // not a double
if (*endOfConversion)
throw bad_lexical_cast(); // started out as a double but became something else - like "10foo.raw"
return value;
}
/// Parses command line arguments to setup execution parameters, and
/// contructs help text. Inputs are the arguments to main. A filled
/// Config object is returned.
Config parseCommandLine(int argc, char** argv)
{
namespace po = boost::program_options;
ostringstream usage;
usage << "Usage: msconvert [options] [filemasks]\n"
<< "Convert mass spec data file formats.\n"
#ifndef _MSC_VER
<< "\n"
<< "Note: the use of mass spec vendor DLLs is not enabled in this \n"
<< "(non-MSVC) build, this means no Thermo, Bruker, Waters etc input.\n"
#endif
<< "\n"
<< "Return value: # of failed files.\n"
<< "\n";
Config config;
string filelistFilename;
string configFilename;
bool format_text = false;
bool format_mzML = false;
bool format_mzXML = false;
bool format_MGF = false;
bool format_MS1 = false;
bool format_CMS1 = false;
bool format_MS2 = false;
bool format_CMS2 = false;
bool format_mz5 = false;
bool precision_32 = false;
bool precision_64 = false;
bool mz_precision_32 = false;
bool mz_precision_64 = false;
bool intensity_precision_32 = false;
bool intensity_precision_64 = false;
bool noindex = false;
bool zlib = false;
bool gzip = false;
bool ms_numpress_all = false; // if true, use this numpress compression with default tolerance
double ms_numpress_linear = -1; // if >= 0, use this numpress linear compression with this tolerance
string ms_numpress_linear_str; // input as text, to help with the "msconvert --numpresslinear foo.raw" case
string ms_numpress_linear_default = (boost::format("%4.2g") % BinaryDataEncoder_default_numpressLinearErrorTolerance).str();
bool ms_numpress_pic = false; // if true, use this numpress Pic compression
double ms_numpress_slof = -1; // if >= 0, use this numpress slof compression with this tolerance
double ms_numpress_linear_abs_tolerance = -1; // if >= 0, use this numpress linear compression with this absolute Th tolerance
string ms_numpress_linear_abs_tolerance_str; // input as text
string ms_numpress_linear_abs_tolerance_str_default("-1"); // input as text
string ms_numpress_slof_str; // input as text, to help with the "msconvert --numpressslof foo.raw" case
string ms_numpress_slof_default = (boost::format("%4.2g") % BinaryDataEncoder_default_numpressSlofErrorTolerance).str();
string runIndexSet;
bool detailedHelp = false;
pair<int, int> consoleBounds = get_console_bounds(); // get platform-specific console bounds, or default values if an error occurs
po::options_description od_config("Options", consoleBounds.first);
od_config.add_options()
("filelist,f",
po::value<string>(&filelistFilename),
": specify text file containing filenames")
("outdir,o",
po::value<string>(&config.outputPath)->default_value(config.outputPath),
": set output directory ('-' for stdout) [.]")
("config,c",
po::value<string>(&configFilename),
": configuration file (optionName=value)")
("outfile",
po::value<string>(&config.outputFile)->default_value(config.outputFile),
": Override the name of output file.")
("ext,e",
po::value<string>(&config.extension)->default_value(config.extension),
": set extension for output files [mzML|mzXML|mgf|txt"
#ifndef WITHOUT_MZ5
"|mz5"
#endif
"]")
("mzML",
po::value<bool>(&format_mzML)->zero_tokens(),
": write mzML format [default]")
("mzXML",
po::value<bool>(&format_mzXML)->zero_tokens(),
": write mzXML format")
#ifndef WITHOUT_MZ5
("mz5",
po::value<bool>(&format_mz5)->zero_tokens(),
": write mz5 format")
#endif
("mgf",
po::value<bool>(&format_MGF)->zero_tokens(),
": write Mascot generic format")
("text",
po::value<bool>(&format_text)->zero_tokens(),
": write ProteoWizard internal text format")
("ms1",
po::value<bool>(&format_MS1)->zero_tokens(),
": write MS1 format")
("cms1",
po::value<bool>(&format_CMS1)->zero_tokens(),
": write CMS1 format")
("ms2",
po::value<bool>(&format_MS2)->zero_tokens(),
": write MS2 format")
("cms2",
po::value<bool>(&format_CMS2)->zero_tokens(),
": write CMS2 format")
("verbose,v",
po::value<bool>(&config.verbose)->zero_tokens(),
": display detailed progress information")
("64",
po::value<bool>(&precision_64)->zero_tokens(),
": set default binary encoding to 64-bit precision [default]")
("32",
po::value<bool>(&precision_32)->zero_tokens(),
": set default binary encoding to 32-bit precision")
("mz64",
po::value<bool>(&mz_precision_64)->zero_tokens(),
": encode m/z values in 64-bit precision [default]")
("mz32",
po::value<bool>(&mz_precision_32)->zero_tokens(),
": encode m/z values in 32-bit precision")
("inten64",
po::value<bool>(&intensity_precision_64)->zero_tokens(),
": encode intensity values in 64-bit precision")
("inten32",
po::value<bool>(&intensity_precision_32)->zero_tokens(),
": encode intensity values in 32-bit precision [default]")
("noindex",
po::value<bool>(&noindex)->zero_tokens(),
": do not write index")
("contactInfo,i",
po::value<string>(&config.contactFilename),
": filename for contact info")
("zlib,z",
po::value<bool>(&zlib)->zero_tokens(),
": use zlib compression for binary data")
("numpressLinear",
po::value<std::string>(&ms_numpress_linear_str)->implicit_value(ms_numpress_linear_default),
": use numpress linear prediction compression for binary mz and rt data (relative accuracy loss will not exceed given tolerance arg, unless set to 0)")
("numpressLinearAbsTol",
po::value<std::string>(&ms_numpress_linear_abs_tolerance_str)->implicit_value(ms_numpress_linear_abs_tolerance_str_default),
": desired absolute tolerance for linear numpress prediction (e.g. use 1e-4 for a mass accuracy of 0.2 ppm at 500 m/z, default uses -1.0 for maximal accuracy). Note: setting this value may substantially reduce file size, this overrides relative accuracy tolerance.")
("numpressPic",
po::value<bool>(&ms_numpress_pic)->zero_tokens(),
": use numpress positive integer compression for binary intensities (absolute accuracy loss will not exceed 0.5)")
("numpressSlof",
po::value<std::string>(&ms_numpress_slof_str)->implicit_value(ms_numpress_slof_default),
": use numpress short logged float compression for binary intensities (relative accuracy loss will not exceed given tolerance arg, unless set to 0)")
("numpressAll,n",
po::value<bool>(&ms_numpress_all)->zero_tokens(),
": same as --numpressLinear --numpressSlof (see https://github.com/fickludd/ms-numpress for more info)")
("gzip,g",
po::value<bool>(&gzip)->zero_tokens(),
": gzip entire output file (adds .gz to filename)")
("filter",
po::value< vector<string> >(&config.filters),
": add a spectrum list filter")
("chromatogramFilter",
po::value< vector<string> >(&config.chromatogramFilters),
": add a chromatogram list filter")
("merge",
po::value<bool>(&config.merge)->zero_tokens(),
": create a single output file from multiple input files by merging file-level metadata and concatenating spectrum lists")
("runIndexSet",
po::value<string>(&runIndexSet),
": for multi-run sources, select only the specified run indices")
("simAsSpectra",
po::value<bool>(&config.simAsSpectra)->zero_tokens(),
": write selected ion monitoring as spectra, not chromatograms")
("srmAsSpectra",
po::value<bool>(&config.srmAsSpectra)->zero_tokens(),
": write selected reaction monitoring as spectra, not chromatograms")
("combineIonMobilitySpectra",
po::value<bool>(&config.combineIonMobilitySpectra)->zero_tokens(),
": write all drift bins/scans in a frame/block as one spectrum instead of individual spectra")
("acceptZeroLengthSpectra",
po::value<bool>(&config.acceptZeroLengthSpectra)->zero_tokens(),
": some vendor readers have an efficient way of filtering out empty spectra, but it takes more time to open the file")
("ignoreUnknownInstrumentError",
po::value<bool>(&config.unknownInstrumentIsError)->zero_tokens()->default_value(!config.unknownInstrumentIsError),
": if true, if an instrument cannot be determined from a vendor file, it will not be an error ")
("help",
po::value<bool>(&detailedHelp)->zero_tokens(),
": show this message, with extra detail on filter options")
;
// handle positional arguments
const char* label_args = "args";
po::options_description od_args;
od_args.add_options()(label_args, po::value< vector<string> >(), "");
po::positional_options_description pod_args;
pod_args.add(label_args, -1);
po::options_description od_parse;
od_parse.add(od_config).add(od_args);
// parse command line
po::variables_map vm;
po::store(po::command_line_parser(argc, (char**)argv).
options(od_parse).positional(pod_args).run(), vm);
po::notify(vm);
// negate unknownInstrumentIsError value since command-line parameter (ignoreUnknownInstrumentError) and the Config parameters use inverse semantics
config.unknownInstrumentIsError = !config.unknownInstrumentIsError;
if (!runIndexSet.empty())
config.runIndexSet.parse(runIndexSet);
// append options description to usage string
usage << od_config;
// extra usage
usage << SpectrumListFactory::usage(detailedHelp, "run this command with --help to see more detail", consoleBounds.first) << endl;
usage << "Examples:\n"
<< endl
<< "# convert data.RAW to data.mzML\n"
<< "msconvert data.RAW\n"
<< endl
<< "# convert data.RAW to data.mzXML\n"
<< "msconvert data.RAW --mzXML\n"
<< endl
<< "# put output file in my_output_dir\n"
<< "msconvert data.RAW -o my_output_dir\n"
<< endl
<< "# combining options to create a smaller mzML file, much like the old ReAdW converter program\n"
<< "msconvert data.RAW --32 --zlib --filter \"peakPicking true 1-\" --filter \"zeroSamples removeExtra\"\n"
<< endl
<< "# extract scan indices 5...10 and 20...25\n"
<< "msconvert data.RAW --filter \"index [5,10] [20,25]\"\n"
<< endl
<< "# extract MS1 scans only\n"
<< "msconvert data.RAW --filter \"msLevel 1\"\n"
<< endl
<< "# extract MS2 and MS3 scans only\n"
<< "msconvert data.RAW --filter \"msLevel 2-3\"\n"
<< endl
<< "# extract MSn scans for n>1\n"
<< "msconvert data.RAW --filter \"msLevel 2-\"\n"
<< endl
<< "# apply ETD precursor mass filter\n"
<< "msconvert data.RAW --filter ETDFilter\n"
<< endl
<< "# remove non-flanking zero value samples\n"
<< "msconvert data.RAW --filter \"zeroSamples removeExtra\"\n"
<< endl
<< "# remove non-flanking zero value samples in MS2 and MS3 only\n"
<< "msconvert data.RAW --filter \"zeroSamples removeExtra 2 3\"\n"
<< endl
<< "# add missing zero value samples (with 5 flanking zeros) in MS2 and MS3 only\n"
<< "msconvert data.RAW --filter \"zeroSamples addMissing=5 2 3\"\n"
<< endl
<< "# keep only HCD spectra from a decision tree data file\n"
<< "msconvert data.RAW --filter \"activation HCD\"\n"
<< endl
<< "# keep the top 42 peaks or samples (depending on whether spectra are centroid or profile):\n"
<< "msconvert data.RAW --filter \"threshold count 42 most-intense\"\n"
<< endl
<< "# multiple filters: select scan numbers and recalculate precursors\n"
<< "msconvert data.RAW --filter \"scanNumber [500,1000]\" --filter \"precursorRecalculation\"\n"
<< endl
<< "# multiple filters: apply peak picking and then keep the bottom 100 peaks:\n"
<< "msconvert data.RAW --filter \"peakPicking true 1-\" --filter \"threshold count 100 least-intense\"\n"
<< endl
<< "# multiple filters: apply peak picking and then keep all peaks that are at least 50% of the intensity of the base peak:\n"
<< "msconvert data.RAW --filter \"peakPicking true 1-\" --filter \"threshold bpi-relative .5 most-intense\"\n"
<< endl
<< "# use a configuration file\n"
<< "msconvert data.RAW -c config.txt\n"
<< endl
<< "# example configuration file\n"
<< "mzXML=true\n"
<< "zlib=true\n"
<< "filter=\"index [3,7]\"\n"
<< "filter=\"precursorRecalculation\"\n"
<< endl
<< endl
<< "Questions, comments, and bug reports:\n"
<< "https://github.com/ProteoWizard\n"
<< "support@proteowizard.org\n"
<< "\n"
<< "ProteoWizard release: " << pwiz::Version::str() << " (" << pwiz::Version::LastModified() << ")" << endl
<< "Build date: " << __DATE__ << " " << __TIME__ << endl;
if ((argc <= 1) || detailedHelp)
throw usage_exception(usage.str().c_str());
// parse config file if required
if (!configFilename.empty())
{
ifstream is(configFilename.c_str());
if (is)
{
*os_ << "Reading configuration file " << configFilename << "\n\n";
po::store(parse_config_file(is, od_config), vm);
po::notify(vm);
}
else
{
*os_ << "Unable to read configuration file " << configFilename << "\n\n";
}
}
// remember filenames from command line
if (vm.count(label_args))
{
config.filenames = vm[label_args].as< vector<string> >();
// expand the filenames by globbing to handle wildcards
vector<bfs::path> globbedFilenames;
for(const string& filename : config.filenames)
{
if (isHTTP(filename))
globbedFilenames.push_back(filename);
else if (expand_pathmask(bfs::path(filename), globbedFilenames) == 0)
cout << "[msconvert] no files found matching \"" << filename << "\"" << endl;
}
config.filenames.clear();
for(const bfs::path& filename : globbedFilenames)
config.filenames.push_back(filename.string());
}
// parse filelist if required
if (!filelistFilename.empty())
{
ifstream is(filelistFilename.c_str());
while (is)
{
string filename;
getline(is, filename);
if (is) config.filenames.push_back(filename);
}
}
// check stuff
if (ms_numpress_slof_str.length()) // was that a numerical arg to --numpressSlof, or a filename?
{
try
{
ms_numpress_slof = string_to_double(ms_numpress_slof_str);
}
catch(...) {
config.filenames.push_back(ms_numpress_slof_str); // actually that was a filename
ms_numpress_slof = BinaryDataEncoder_default_numpressSlofErrorTolerance;
}
}
if (ms_numpress_linear_abs_tolerance_str.length()) // this argument needs to be numerical
{
ms_numpress_linear_abs_tolerance = string_to_double(ms_numpress_linear_abs_tolerance_str);
}
if (ms_numpress_linear_str.length()) // was that a numerical arg to --numpressLinear, or a filename?
{
try
{
ms_numpress_linear = string_to_double(ms_numpress_linear_str);
}
catch(...) {
config.filenames.push_back(ms_numpress_linear_str); // actually that was a filename
ms_numpress_linear = BinaryDataEncoder_default_numpressLinearErrorTolerance;
}
}
if (config.filenames.empty())
throw user_error("[msconvert] No files specified.");
int count = format_text + format_mzML + format_mzXML + format_MGF + format_MS2 + format_CMS2 + format_mz5;
if (count > 1) throw user_error("[msconvert] Multiple format flags specified.");
if (format_text) config.writeConfig.format = MSDataFile::Format_Text;
if (format_mzML) config.writeConfig.format = MSDataFile::Format_mzML;
if (format_mzXML) config.writeConfig.format = MSDataFile::Format_mzXML;
if (format_MGF) config.writeConfig.format = MSDataFile::Format_MGF;
if (format_MS1) config.writeConfig.format = MSDataFile::Format_MS1;
if (format_CMS1) config.writeConfig.format = MSDataFile::Format_CMS1;
if (format_MS2) config.writeConfig.format = MSDataFile::Format_MS2;
if (format_CMS2) config.writeConfig.format = MSDataFile::Format_CMS2;
if (format_mz5) config.writeConfig.format = MSDataFile::Format_MZ5;
config.writeConfig.gzipped = gzip; // if true, file is written as .gz
if (config.extension.empty())
{
switch (config.writeConfig.format)
{
case MSDataFile::Format_Text:
config.extension = ".txt";
break;
case MSDataFile::Format_mzML:
config.extension = ".mzML";
break;
case MSDataFile::Format_mzXML:
config.extension = ".mzXML";
break;
case MSDataFile::Format_MGF:
config.extension = ".mgf";
break;
case MSDataFile::Format_MS1:
config.extension = ".ms1";
break;
case MSDataFile::Format_CMS1:
config.extension = ".cms1";
break;
case MSDataFile::Format_MS2:
config.extension = ".ms2";
break;
case MSDataFile::Format_CMS2:
config.extension = ".cms2";
break;
case MSDataFile::Format_MZ5:
#ifdef WITHOUT_MZ5
throw user_error("[msconvert] Not built with mz5 support.");
#endif
config.extension = ".mz5";
break;
default:
throw user_error("[msconvert] Unsupported format.");
}
if (config.writeConfig.gzipped)
{
config.extension += ".gz";
}
}
// precision defaults
config.writeConfig.binaryDataEncoderConfig.precision = BinaryDataEncoder::Precision_64;
config.writeConfig.binaryDataEncoderConfig.precisionOverrides[MS_m_z_array] = BinaryDataEncoder::Precision_64;
config.writeConfig.binaryDataEncoderConfig.precisionOverrides[MS_intensity_array] = BinaryDataEncoder::Precision_32;
// handle precision flags
if (precision_32 && precision_64 ||
mz_precision_32 && mz_precision_64 ||
intensity_precision_32 && intensity_precision_64)
throw user_error("[msconvert] Incompatible precision flags.");
if (precision_32)
{
config.writeConfig.binaryDataEncoderConfig.precision
= config.writeConfig.binaryDataEncoderConfig.precisionOverrides[MS_m_z_array]
= config.writeConfig.binaryDataEncoderConfig.precisionOverrides[MS_intensity_array]
= BinaryDataEncoder::Precision_32;
}
else if (precision_64)
{
config.writeConfig.binaryDataEncoderConfig.precision
= config.writeConfig.binaryDataEncoderConfig.precisionOverrides[MS_m_z_array]
= config.writeConfig.binaryDataEncoderConfig.precisionOverrides[MS_intensity_array]
= BinaryDataEncoder::Precision_64;
}
if (mz_precision_32)
config.writeConfig.binaryDataEncoderConfig.precisionOverrides[MS_m_z_array] = BinaryDataEncoder::Precision_32;
if (mz_precision_64)
config.writeConfig.binaryDataEncoderConfig.precisionOverrides[MS_m_z_array] = BinaryDataEncoder::Precision_64;
if (intensity_precision_32)
config.writeConfig.binaryDataEncoderConfig.precisionOverrides[MS_intensity_array] = BinaryDataEncoder::Precision_32;
if (intensity_precision_64)
config.writeConfig.binaryDataEncoderConfig.precisionOverrides[MS_intensity_array] = BinaryDataEncoder::Precision_64;
// other flags
if (noindex)
config.writeConfig.indexed = false;
if (zlib)
config.writeConfig.binaryDataEncoderConfig.compression = BinaryDataEncoder::Compression_Zlib;
if ((ms_numpress_slof>=0) && ms_numpress_pic)
throw user_error("[msconvert] Incompatible compression flags 'numpressPic' and 'numpressSlof'.");
if (ms_numpress_all && ms_numpress_pic)
throw user_error("[msconvert] Incompatible compression flags 'numpressPic' and 'numpressAll'.");
if (ms_numpress_all) {
config.writeConfig.binaryDataEncoderConfig.numpressOverrides[MS_m_z_array] = BinaryDataEncoder::Numpress_Linear;
config.writeConfig.binaryDataEncoderConfig.numpressOverrides[MS_time_array] = BinaryDataEncoder::Numpress_Linear;
config.writeConfig.binaryDataEncoderConfig.numpressOverrides[MS_intensity_array] = BinaryDataEncoder::Numpress_Slof;
config.writeConfig.binaryDataEncoderConfig.numpressLinearErrorTolerance = BinaryDataEncoder_default_numpressLinearErrorTolerance;
config.writeConfig.binaryDataEncoderConfig.numpressSlofErrorTolerance = BinaryDataEncoder_default_numpressSlofErrorTolerance;
}
if (ms_numpress_pic)
{
config.writeConfig.binaryDataEncoderConfig.numpressOverrides[MS_intensity_array] = BinaryDataEncoder::Numpress_Pic;
}
if (ms_numpress_slof>=0)
{
config.writeConfig.binaryDataEncoderConfig.numpressOverrides[MS_intensity_array] = BinaryDataEncoder::Numpress_Slof;
config.writeConfig.binaryDataEncoderConfig.numpressSlofErrorTolerance = ms_numpress_slof;
}
if (ms_numpress_linear>=0)
{
config.writeConfig.binaryDataEncoderConfig.numpressOverrides[MS_m_z_array] = BinaryDataEncoder::Numpress_Linear;
config.writeConfig.binaryDataEncoderConfig.numpressOverrides[MS_time_array] = BinaryDataEncoder::Numpress_Linear;
config.writeConfig.binaryDataEncoderConfig.numpressLinearErrorTolerance = ms_numpress_linear;
}
if (ms_numpress_linear_abs_tolerance>=0)
{
config.writeConfig.binaryDataEncoderConfig.numpressOverrides[MS_m_z_array] = BinaryDataEncoder::Numpress_Linear;
config.writeConfig.binaryDataEncoderConfig.numpressOverrides[MS_time_array] = BinaryDataEncoder::Numpress_Linear;
config.writeConfig.binaryDataEncoderConfig.numpressLinearAbsMassAcc = ms_numpress_linear_abs_tolerance;
// this overrides any relative guarantees as the user specifically wants an absolute mass error guarantee
config.writeConfig.binaryDataEncoderConfig.numpressLinearErrorTolerance = 0;
}
return config;
}
void addContactInfo(MSData& msd, const string& contactFilename)
{
ifstream is(contactFilename.c_str());
if (!is)
{
cerr << "unable to read contact info: " << contactFilename << endl;
return;
}
Contact contact;
IO::read(is, contact);
msd.fileDescription.contacts.push_back(contact);
}
class UserFeedbackIterationListener : public IterationListener
{
std::streamoff longestMessage;
public:
UserFeedbackIterationListener()
{
longestMessage = 0;
}
virtual Status update(const UpdateMessage& updateMessage)
{
stringstream updateString;
if (updateMessage.message.empty())
updateString << updateMessage.iterationIndex + 1 << "/" << updateMessage.iterationCount;
else
updateString << updateMessage.message << ": " << updateMessage.iterationIndex + 1 << "/" << updateMessage.iterationCount;
longestMessage = max(longestMessage, (std::streamoff) updateString.tellp());
updateString << string(longestMessage - updateString.tellp(), ' '); // add whitespace to erase all of the previous line
*os_ << updateString.str() << "\r" << flush;
// spectrum and chromatogram lists both iterate; put them on different lines
if (updateMessage.iterationIndex+1 == updateMessage.iterationCount)
*os_ << endl;
return Status_Ok;
}
};
void calculateSourceFilePtrSHA1(const SourceFilePtr& sourceFilePtr)
{
calculateSourceFileSHA1(*sourceFilePtr);
}
/// Combines multiple input files into a single MSData object. Called
/// when the --merge argument is present on the command line.
int mergeFiles(const vector<string>& filenames, const Config& config, const ReaderList& readers)
{
vector<MSDataPtr> msdList;
int failedFileCount = 0;
ReaderList::Config readerConfig(config);
// Each file is read in separately in MSData objects in the msdList list.
for(const string& filename : filenames)
{
try
{
*os_ << "processing file: " << filename << endl;
readers.read(filename, msdList, readerConfig);
}
catch (exception& e)
{
++failedFileCount;
cerr << "Error reading file " << filename << ":\n" << e.what() << endl;
}
}
// handle progress updates if requested
IterationListenerRegistry iterationListenerRegistry;
// update on the first spectrum, the last spectrum, the 100th spectrum, the 200th spectrum, etc.
const size_t iterationPeriod = 100;
iterationListenerRegistry.addListener(IterationListenerPtr(new UserFeedbackIterationListener), iterationPeriod);
IterationListenerRegistry* pILR = config.verbose ? &iterationListenerRegistry : 0;
if (!config.runIndexSet.empty())
{
vector<MSDataPtr> msdListFiltered;
for (int i = 0; i < msdList.size(); ++i)
if (config.runIndexSet.contains(i))
msdListFiltered.push_back(msdList[i]);
msdList.swap(msdListFiltered);
if (msdList.empty())
throw user_error("[msconvert] No runs correspond to the specified indices");
}
// MSDataMerger handles combining all files in msdList into a single MSDataFile object.
try
{
MSDataMerger msd(msdList);
*os_ << "calculating source file checksums" << endl;
calculateSHA1Checksums(msd);
if (!config.contactFilename.empty())
addContactInfo(msd, config.contactFilename);
SpectrumListFactory::wrap(msd, config.filters, pILR);
ChromatogramListFactory::wrap(msd, config.chromatogramFilters, pILR);
string outputFilename = config.outputFilename("merged-spectra", msd);
*os_ << "writing output file: " << outputFilename << endl;
if (config.outputPath == "-")
MSDataFile::write(msd, cout, config.writeConfig);
else
MSDataFile::write(msd, outputFilename, config.writeConfig, pILR);
}
catch (exception& e)
{
failedFileCount = (int)filenames.size();
cerr << "Error merging files: " << e.what() << endl;
}
return failedFileCount;
}
/// Handles the reading of a single input file. Called once for each
/// input file when the --merge arguement is absent.
void processFile(const string& filename, const Config& config, const ReaderList& readers)
{
// read in data file
*os_ << "processing file: " << filename << endl;
// handle progress updates if requested
IterationListenerRegistry iterationListenerRegistry;
// update on the first spectrum, the last spectrum, the 100th spectrum, the 200th spectrum, etc.
//const size_t iterationPeriod = 100;
iterationListenerRegistry.addListenerWithTimer(IterationListenerPtr(new UserFeedbackIterationListener), 0.5);
IterationListenerRegistry* pILR = config.verbose ? &iterationListenerRegistry : 0;
ReaderList::Config readerConfig(config);
readerConfig.iterationListenerRegistry = pILR;
vector<MSDataPtr> msdList;
readers.read(filename, msdList, readerConfig);
if (!config.runIndexSet.empty())
{
vector<MSDataPtr> msdListFiltered;
for (int i = 0; i < msdList.size(); ++i)
if (config.runIndexSet.contains(i))
msdListFiltered.push_back(msdList[i]);
msdList.swap(msdListFiltered);
if (msdList.empty())
throw user_error("[msconvert] No runs correspond to the specified indices");
}
for (size_t i=0; i < msdList.size(); ++i)
{
MSData& msd = *msdList[i];
try
{
// calculate SHA1 checksums
calculateSHA1Checksums(msd);
// process the data
if (!config.contactFilename.empty())
addContactInfo(msd, config.contactFilename);
SpectrumListFactory::wrap(msd, config.filters, pILR);
ChromatogramListFactory::wrap(msd, config.chromatogramFilters, pILR);
// write out the new data file
string outputFilename = config.outputFilename(filename, msd);
*os_ << "writing output file: " << outputFilename << endl;
if (config.outputPath == "-")
MSDataFile::write(msd, cout, config.writeConfig, pILR);
else
{
// String compare of filenames is case-sensitive, which is a problem on Windows. bfs::equivalent() fixes this.
if (!isHTTP(filename) && (filename == outputFilename || bfs::equivalent(filename, outputFilename)))
{
throw user_error("[msconvert] Output filepath is the same as input filepath");
}
MSDataFile::write(msd, outputFilename, config.writeConfig, pILR);
}
}
catch (exception& e)
{
cerr << "Error writing run " << (i+1) << " in " << bfs::path(filename).leaf() << ":\n" << e.what() << endl;
}
}
*os_ << endl;
}
/// Handles the high level logic of msconvert. Constructs the output
/// directory, reads files into memory and writes them out consistent
/// with the options in the supplied Config.
int go(const Config& config)
{
*os_ << config;
if (!bfs::exists(config.outputPath))
boost::filesystem::create_directories(config.outputPath);
FullReaderList readers;
int failedFileCount = 0;
if (config.merge)
failedFileCount = mergeFiles(config.filenames, config, readers);
else
{
for (vector<string>::const_iterator it=config.filenames.begin();
it!=config.filenames.end(); ++it)
{
try
{
processFile(*it, config, readers);
}
catch (exception& e)
{
failedFileCount++;
*os_ << e.what() << endl;
*os_ << "Error processing file " << *it << "\n\n";
}
}
}
return failedFileCount;
}
int main(int argc, char* argv[])
{
bnw::args args(argc, argv);
std::locale global_loc = std::locale();
std::locale loc(global_loc, new bfs::detail::utf8_codecvt_facet);
bfs::path::imbue(loc);
cout.imbue(loc);
cerr.imbue(loc);
try
{
Config config = parseCommandLine(argc, argv);
// if redirecting conversion to cout, use cerr for all console output
if (config.outputPath == "-")
os_ = &cerr;
return go(config);
}
catch (usage_exception& e)
{
cerr << e.what() << endl;
return 0;
}
catch (user_error& e)
{
cerr << e.what() << endl;
return 1;
}
catch (boost::program_options::error& e)
{
cerr << "Invalid command-line: " << e.what() << endl;
return 1;
}
catch (exception& e)
{
cerr << e.what() << endl;
}
catch (...)
{
cerr << "[" << argv[0] << "] Caught unknown exception.\n";
}
cerr << "Please report this error to support@proteowizard.org.\n"
<< "Attach the command output and this version information in your report:\n"
<< "\n"
<< "ProteoWizard release: " << pwiz::Version::str() << " (" << pwiz::Version::LastModified() << ")" << endl
<< "Build date: " << __DATE__ << " " << __TIME__ << endl;
return 1;
}
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