require 'ms/sequest/srf' require 'ms/mass' # These are for outputting formats used in MS/MS Search engines module Ms module Sequest class Srf # Writes an MGF file to given filename or base_name + '.mgf' if no # filename given. # # This mimicks the output of merge.pl from mascot The only difference is # that this does not include the "\r\n" that is found after the peak # lists, instead, it uses "\n" throughout the file (thinking that this # is preferable to mixing newline styles!) def to_mgf(filename=nil) filename = if filename ; filename else base_name + '.mgf' end h_plus = Ms::Mass::MASCOT_H_PLUS File.open(filename, 'wb') do |out| dta_files.zip(index) do |dta, i_ar| chrg = dta.charge out.print "BEGIN IONS\n" out.print "TITLE=#{[base_name, *i_ar].push('dta').join('.')}\n" out.print "CHARGE=#{chrg}+\n" out.print "PEPMASS=#{(dta.mh+((chrg-1)*h_plus))/chrg}\n" peak_ar = dta.peaks.unpack('e*') (0...(peak_ar.size)).step(2) do |i| out.print( peak_ar[i,2].join(' '), "\n") end out.print "END IONS\n" out.print "\n" end end end # not given an out_folder, will make one with the basename # compress may be: :zip, :tgz, or nil (no compression) # :zip requires gem rubyzip to be installed and is *very* bloated # as it writes out all the files first! # :tgz requires gem archive-tar-minitar to be installed def to_dta_files(out_folder=nil, compress=nil) outdir = if out_folder ; out_folder else base_name end case compress when :tgz begin require 'archive/tar/minitar' rescue LoadError abort "need gem 'archive-tar-minitar' installed' for tgz compression!\n#{$!}" end require 'archive/targz' # my own simplified interface! require 'zlib' names = index.map do |i_ar| [outdir, '/', [base_name, *i_ar].join('.'), '.dta'].join('') end #Archive::Targz.archive_as_files(outdir + '.tgz', names, dta_file_data) tgz = Zlib::GzipWriter.new(File.open(outdir + '.tgz', 'wb')) Archive::Tar::Minitar::Output.open(tgz) do |outp| dta_files.each_with_index do |dta_file, i| Archive::Tar::Minitar.pack_as_file(names[i], dta_file.to_dta_file_data, outp) end end when :zip begin require 'zip/zipfilesystem' rescue LoadError abort "need gem 'rubyzip' installed' for zip compression!\n#{$!}" end #begin ; require 'zip/zipfilesystem' ; rescue LoadError, "need gem 'rubyzip' installed' for zip compression!\n#{$!}" ; end Zip::ZipFile.open(outdir + ".zip", Zip::ZipFile::CREATE) do |zfs| dta_files.zip(index) do |dta,i_ar| #zfs.mkdir(outdir) zfs.get_output_stream(outdir + '/' + [base_name, *i_ar].join('.') + '.dta') do |out| dta.write_dta_file(out) #zfs.commit end end end else # no compression FileUtils.mkpath(outdir) Dir.chdir(outdir) do dta_files.zip(index) do |dta,i_ar| File.open([base_name, *i_ar].join('.') << '.dta', 'wb') do |out| dta.write_dta_file(out) end end end end end end # Srf end # Sequest end # Ms