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// --------------------------------------------------------------------------
// OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2013.
//
// This software is released under a three-clause BSD license:
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above copyright
// notice, this list of conditions and the following disclaimer in the
// documentation and/or other materials provided with the distribution.
// * Neither the name of any author or any participating institution
// may be used to endorse or promote products derived from this software
// without specific prior written permission.
// For a full list of authors, refer to the file AUTHORS.
// --------------------------------------------------------------------------
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
// INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// --------------------------------------------------------------------------
// $Maintainer: Andreas Bertsch $
// $Authors: Martin Langwisch $
// --------------------------------------------------------------------------
#include <OpenMS/CONCEPT/ClassTest.h>
#include <OpenMS/FORMAT/InspectOutfile.h>
#include <OpenMS/FORMAT/TextFile.h>
using namespace OpenMS;
using namespace std;
/////////////////////////////////////////////////////////////
START_TEST(String, "$Id: InspectOutfile_test.C 10915 2013-04-04 20:14:57Z aiche $")
/////////////////////////////////////////////////////////////
String spectrum_file1 = OPENMS_GET_TEST_DATA_PATH("InspectOutfile_test_1.mzXML");
String spectrum_file2 = OPENMS_GET_TEST_DATA_PATH("InspectOutfile_test_2.mzXML");
//create input file (they contain absolute paths...)
String input_file_name;
NEW_TMP_FILE(input_file_name);
TextFile outfile_content;
outfile_content.push_back("#SpectrumFile Scan# Annotation Protein Charge MQScore CutScore IntenseBY BYPresent Unused p-value DeltaScore DeltaScoreOther RecordNumber DBFilePos SpecFilePos");
outfile_content.push_back(spectrum_file1 + " 4 N.EER.N Q9CQV8|1433B_MOUSE 1 -6889 1150 200 500 0 0.95000 0 0 1 287 270451");
outfile_content.push_back(spectrum_file1 + " 4 R.EKIE.K P68509|1433F_BOVIN 1 -1456 3388 300 667 0 0.01000 -1199 -1199 0 87 276369");
outfile_content.push_back(spectrum_file1 + " 4 E.KKLE.K P68509|1433F_BOVIN 1 -257 3820 450 333 0 0.00001 1199 1199 0 78 276369");
outfile_content.push_back(spectrum_file1 + " 25 D.DAIAE.L P68509|1433F_BOVIN 1 -6526 354 250 375 0 0.97500 -6269 -6269 0 205 276369");
outfile_content.push_back(spectrum_file1 + " 37 D.EAIAEL.D Q9CQV8|1433B_MOUSE 1 -2807 2464 350 300 0 0.98536 0 0 1 446 387302");
outfile_content.push_back(spectrum_file1 + " 49 D.KFLIK.N P68509|1433F_BOVIN 1 -5308 1813 250 375 0 0.98758 0 0 0 106 473207");
outfile_content.push_back(spectrum_file1 + " 120 N.EKKLEKVKA.Y P68509|1433F_BOVIN 2 -9115 -1187 185 125 0 0.96296 0 0 0 77 1062539");
outfile_content.push_back(spectrum_file1 + " 217 N.EDRNLL.S P68509|1433F_BOVIN 1 -11835 140 100 0 0 0.97143 0 0 0 41 1720635");
outfile_content.push_back(spectrum_file1 + " 249 A.LLDKF.L P68509|1433F_BOVIN 1 -4503 2554 300 250 0 0.99043 0 0 0 103 1943362");
outfile_content.push_back(spectrum_file1 + " 501 F.DEAIAELDTLNEE.S Q9CQV8|1433B_MOUSE 2 -7874 -1829 231 0 0 0.95652 0 0 1 452 3860094");
outfile_content.push_back(spectrum_file1 + " 667 K.LAEQAERYDDMAA.A Q9CQV8|1433B_MOUSE 2 -9787 -1362 77 125 0 0.96552 0 0 1 266 5279013");
outfile_content.push_back(spectrum_file1 + " 685 N.LTLWTSENQGDEGDAG.E Q9CQV8|1433B_MOUSE 2 -9056 -2174 125 0 0 0.96296 0 0 1 479 5448607");
outfile_content.push_back(spectrum_file1 + " 736 Y.QEAFEIS.K Q9CQV8|1433B_MOUSE 1 -11507 478 0 250 0 0.98789 17 17 1 399 6018155");
outfile_content.push_back(spectrum_file1 + " 736 Y.KEAFEIS.K P68509|1433F_BOVIN 1 -11524 457 0 250 0 0.97059 -17 0 0 156 6018155");
outfile_content.push_back(spectrum_file1 + " 758 S.NEDRNLLSVAYKN.V P68509|1433F_BOVIN 2 -4841 -481 256 208 0 0.98948 0 0 0 43 6167475");
outfile_content.push_back(spectrum_file1 + " 764 L.LAKQAFDDAIAELDTLNED.S P68509|1433F_BOVIN 2 -4474 -560 140 250 0 0.99043 0 0 0 201 6208454");
outfile_content.push_back(spectrum_file1 + " 786 T.MDKSELV.Q Q9CQV8|1433B_MOUSE 1 -12849 -1629 48 167 0 0.97368 0 0 1 253 6399323");
outfile_content.push_back(spectrum_file1 + " 1045 S.VFYYEI.Q P68509|1433F_BOVIN 1 -15475 -2579 0 100 0 0.97500 0 0 0 184 9842931");
outfile_content.push_back(spectrum_file1 + " 1962 E.AFEIS.K P68509|1433F_BOVIN 1 -10496 -742 100 375 0 0.96774 0 0 0 159 19098337");
outfile_content.store(input_file_name);
String input_file_name2;
NEW_TMP_FILE(input_file_name2);
outfile_content.clear();
outfile_content.push_back("#SpectrumFile Scan# Annotation Protein Charge MQScore CutScore IntenseBY BYPresent Unused p-value DeltaScore DeltaScoreOther RecordNumber DBFilePos SpecFilePos");
outfile_content.push_back(spectrum_file1 + " N.EER.N Q9CQV8|1433B_MOUSE 1 -6889 1150 200 500 0 0.95000 0 0 1 287 270451");
outfile_content.store(input_file_name2);
InspectOutfile* ptr = 0;
InspectOutfile* nullPointer = 0;
START_SECTION(InspectOutfile())
ptr = new InspectOutfile();
TEST_NOT_EQUAL(ptr, nullPointer)
END_SECTION
START_SECTION(~InspectOutfile())
delete ptr;
END_SECTION
START_SECTION((InspectOutfile& operator=(const InspectOutfile &inspect_outfile)))
InspectOutfile inspect_outfile1;
InspectOutfile inspect_outfile2;
inspect_outfile2 = inspect_outfile1;
InspectOutfile inspect_outfile3;
inspect_outfile1 = InspectOutfile();
TEST_EQUAL( (inspect_outfile2 == inspect_outfile3 ), true)
END_SECTION
START_SECTION((InspectOutfile(const InspectOutfile &inspect_outfile)))
InspectOutfile inspect_outfile1;
InspectOutfile inspect_outfile2(inspect_outfile1);
InspectOutfile inspect_outfile3;
inspect_outfile1 = InspectOutfile();
TEST_EQUAL( (inspect_outfile2 == inspect_outfile3 ), true)
END_SECTION
START_SECTION((bool operator==(const InspectOutfile &inspect_outfile) const))
InspectOutfile inspect_outfile1;
InspectOutfile inspect_outfile2;
TEST_EQUAL(( inspect_outfile1 == inspect_outfile2 ), true)
END_SECTION
InspectOutfile file;
START_SECTION(std::vector< Size > load(const String& result_filename, std::vector< PeptideIdentification >& peptide_identifications, ProteinIdentification& protein_identification, const DoubleReal p_value_threshold, const String& database_filename = ""))
vector< PeptideIdentification > peptide_identifications;
ProteinIdentification protein_identification;
// test exceptions
TEST_EXCEPTION(Exception::IllegalArgument, file.load("", peptide_identifications, protein_identification, 2.0))
TEST_EXCEPTION(Exception::IllegalArgument, file.load("", peptide_identifications, protein_identification, -1.0))
TEST_EXCEPTION_WITH_MESSAGE(Exception::FileNotFound, file.load("a", peptide_identifications, protein_identification, 0.01), "the file 'a' could not be found")
TEST_EXCEPTION_WITH_MESSAGE(Exception::FileEmpty, file.load(OPENMS_GET_TEST_DATA_PATH("Inspect_empty_file.txt"), peptide_identifications, protein_identification, 0.01), OPENMS_GET_TEST_DATA_PATH_MESSAGE("the file '","Inspect_empty_file.txt","' is empty"))
peptide_identifications.clear();
protein_identification.setHits(vector< ProteinHit >());
file.load(input_file_name, peptide_identifications, protein_identification, 0.001);
TEST_EQUAL(peptide_identifications.size(), 1)
if ( peptide_identifications.size() == 1 )
{
TEST_EQUAL(peptide_identifications[0].getHits().size(), 1)
TEST_STRING_EQUAL(peptide_identifications[0].getScoreType(), "Inspect")
TEST_REAL_SIMILAR(peptide_identifications[0].getSignificanceThreshold(), 0.001)
if( peptide_identifications[0].getHits().size() == 1)
{
TEST_REAL_SIMILAR(peptide_identifications[0].getHits()[0].getScore(), -257)
TEST_STRING_EQUAL(peptide_identifications[0].getHits()[0].getSequence().toString(), "KKLE")
TEST_EQUAL(peptide_identifications[0].getHits()[0].getAABefore(), 'E')
TEST_EQUAL(peptide_identifications[0].getHits()[0].getAAAfter(), 'K')
TEST_EQUAL(peptide_identifications[0].getHits()[0].getRank(), 1)
TEST_EQUAL(peptide_identifications[0].getHits()[0].getCharge(), 1)
TEST_EQUAL(peptide_identifications[0].getHits()[0].getProteinAccessions().size(), 1)
if ( peptide_identifications[0].getHits()[0].getProteinAccessions().size() == 1 )
{
TEST_STRING_EQUAL(peptide_identifications[0].getHits()[0].getProteinAccessions()[0], "P68509")
}
}
}
peptide_identifications.clear();
std::cout << "MARTIN" << std::endl;
file.load(input_file_name, peptide_identifications, protein_identification, 0.01);
std::cout << "MARTIN" << std::endl;
TEST_EQUAL(peptide_identifications.size(), 1)
if ( peptide_identifications.size() == 1 )
{
TEST_EQUAL(peptide_identifications[0].getHits().size(), 2)
TEST_STRING_EQUAL(peptide_identifications[0].getScoreType(), "Inspect")
TEST_REAL_SIMILAR(peptide_identifications[0].getSignificanceThreshold(), 0.01)
if( peptide_identifications[0].getHits().size() == 2 )
{
TEST_REAL_SIMILAR(peptide_identifications[0].getHits()[0].getScore(), -257)
TEST_STRING_EQUAL(peptide_identifications[0].getHits()[0].getSequence().toString(), "KKLE")
TEST_EQUAL(peptide_identifications[0].getHits()[0].getAABefore(), 'E')
TEST_EQUAL(peptide_identifications[0].getHits()[0].getAAAfter(), 'K')
TEST_EQUAL(peptide_identifications[0].getHits()[0].getRank(), 1)
TEST_EQUAL(peptide_identifications[0].getHits()[0].getCharge(), 1)
TEST_EQUAL(peptide_identifications[0].getHits()[0].getProteinAccessions().size(), 1)
if ( peptide_identifications[0].getHits()[0].getProteinAccessions().size() == 1 )
{
TEST_STRING_EQUAL(peptide_identifications[0].getHits()[0].getProteinAccessions()[0], "P68509")
}
TEST_REAL_SIMILAR(peptide_identifications[0].getHits()[1].getScore(), -1456)
TEST_STRING_EQUAL(peptide_identifications[0].getHits()[1].getSequence().toString(), "EKIE")
TEST_EQUAL(peptide_identifications[0].getHits()[1].getAABefore(), 'R')
TEST_EQUAL(peptide_identifications[0].getHits()[1].getAAAfter(), 'K')
TEST_EQUAL(peptide_identifications[0].getHits()[1].getRank(), 2)
TEST_EQUAL(peptide_identifications[0].getHits()[1].getCharge(), 1)
TEST_EQUAL(peptide_identifications[0].getHits()[1].getProteinAccessions().size(), 1)
if ( peptide_identifications[0].getHits()[0].getProteinAccessions().size() == 1 )
{
TEST_STRING_EQUAL(peptide_identifications[0].getHits()[0].getProteinAccessions()[0], "P68509")
}
}
}
peptide_identifications.clear();
protein_identification.setHits(vector< ProteinHit >());
TEST_EQUAL(file.load(input_file_name2, peptide_identifications, protein_identification, 0.01).size(), 1)
if ( file.load(input_file_name2, peptide_identifications, protein_identification, 0.01).size() == 1 )
{
TEST_EQUAL(file.load(input_file_name2, peptide_identifications, protein_identification, 0.01)[0], 2)
}
END_SECTION
START_SECTION(void generateTrieDB(const std::String& source_database_filename, const std::String& database_filename, const std::String& index_filename, bool append = false, const std::String species = ""))
// test exceptions
// test file not found for input file
TEST_EXCEPTION_WITH_MESSAGE(Exception::FileNotFound, file.generateTrieDB("a", "", ""), "the file 'a' could not be found")
// test unable to create file
TEST_EXCEPTION(Exception::UnableToCreateFile, file.generateTrieDB(OPENMS_GET_TEST_DATA_PATH("Inspect_test.fasta"), OPENMS_GET_TEST_DATA_PATH("Inspect_unreadable_unwriteable.txt"), ""))
remove("InspectOutfile_test.trie");
remove("InspectOutfile_test.index");
// test the actual program
file.generateTrieDB(OPENMS_GET_TEST_DATA_PATH("Inspect_test.fasta"), "InspectOutfile_test.trie", "InspectOutfile_test.index");
TEST_FILE_EQUAL("InspectOutfile_test.trie", OPENMS_GET_TEST_DATA_PATH("Inspect_test.trie"))
TEST_FILE_EQUAL("InspectOutfile_test.index", OPENMS_GET_TEST_DATA_PATH("Inspect_test.index"))
remove("InspectOutfile_test.trie");
remove("InspectOutfile_test.index");
file.generateTrieDB(OPENMS_GET_TEST_DATA_PATH("Inspect_test2.fasta"), "InspectOutfile_test.trie", "InspectOutfile_test.index");
TEST_FILE_EQUAL("InspectOutfile_test.trie", OPENMS_GET_TEST_DATA_PATH("Inspect_test2.trie"))
TEST_FILE_EQUAL("InspectOutfile_test.index", OPENMS_GET_TEST_DATA_PATH("Inspect_test2.index"))
remove("InspectOutfile_test.trie");
remove("InspectOutfile_test.index");
END_SECTION
START_SECTION(void compressTrieDB(const String& database_filename, const String& index_filename, std::vector< Size >& wanted_records, const String& snd_database_filename, const String& snd_index_filename, bool append = false))
vector< Size > wanted_records(1, 0);
// test exceptions
remove("InspectOutfile_test.trie");
remove("InspectOutfile_test.index");
remove("InspectOutfile_test2.trie");
remove("InspectOutfile_test2.index");
// test for equal filenames
TEST_EXCEPTION_WITH_MESSAGE(Exception::ParseError, file.compressTrieDB(OPENMS_GET_TEST_DATA_PATH("Inspect_test.trie"), OPENMS_GET_TEST_DATA_PATH("Inspect_test.index"), wanted_records, OPENMS_GET_TEST_DATA_PATH("Inspect_test.trie"), ""), OPENMS_GET_TEST_DATA_PATH_MESSAGE("","Inspect_test.trie"," in: Same filename can not be used for original and second database!"))
TEST_EXCEPTION_WITH_MESSAGE(Exception::ParseError, file.compressTrieDB(OPENMS_GET_TEST_DATA_PATH("Inspect_test.trie"), OPENMS_GET_TEST_DATA_PATH("Inspect_test.index"), wanted_records, "", OPENMS_GET_TEST_DATA_PATH("Inspect_test.index")), OPENMS_GET_TEST_DATA_PATH_MESSAGE("","Inspect_test.index"," in: Same filename can not be used for original and second database!"))
// test file not found for input files (using empty filenames)
TEST_EXCEPTION_WITH_MESSAGE(Exception::FileNotFound, file.compressTrieDB("a", "", wanted_records, "InspectOutfile_test.trie", "InspectOutfile_test.index"), "the file 'a' could not be found")
TEST_EXCEPTION_WITH_MESSAGE(Exception::FileNotFound, file.compressTrieDB(OPENMS_GET_TEST_DATA_PATH("Inspect_test.trie"), "b", wanted_records, "InspectOutfile_test.trie", "InspectOutfile_test.index"), "the file 'b' could not be found")
// test for unable to create file
TEST_EXCEPTION(Exception::UnableToCreateFile, file.compressTrieDB(OPENMS_GET_TEST_DATA_PATH("Inspect_test.trie"), OPENMS_GET_TEST_DATA_PATH("Inspect_test.index"), wanted_records, OPENMS_GET_TEST_DATA_PATH("Inspect_unreadable_unwriteable.txt"), "", true))
// test for parse error
TEST_EXCEPTION_WITH_MESSAGE(Exception::ParseError, file.compressTrieDB(OPENMS_GET_TEST_DATA_PATH("Inspect_test.trie"), OPENMS_GET_TEST_DATA_PATH("Inspect_empty_file.txt"), wanted_records, "InspectOutfile_test.trie", "InspectOutfile_test.index", true),OPENMS_GET_TEST_DATA_PATH_MESSAGE("", "Inspect_empty_file.txt"," in: index file is too short!"))
remove("InspectOutfile_test.trie");
remove("InspectOutfile_test.index");
wanted_records.clear();
// test the actual program
bool append = true;
wanted_records.push_back(0);
file.compressTrieDB(OPENMS_GET_TEST_DATA_PATH("Inspect_test.trie"), OPENMS_GET_TEST_DATA_PATH("Inspect_test.index"), wanted_records, "InspectOutfile_test.trie", "InspectOutfile_test.index", append);
wanted_records.clear();
file.compressTrieDB(OPENMS_GET_TEST_DATA_PATH("Inspect_test2.trie"), OPENMS_GET_TEST_DATA_PATH("Inspect_test2.index"), wanted_records, "InspectOutfile_test.trie", "InspectOutfile_test.index", append);
wanted_records.clear();
wanted_records.push_back(1);
file.compressTrieDB(OPENMS_GET_TEST_DATA_PATH("Inspect_test.trie"), OPENMS_GET_TEST_DATA_PATH("Inspect_test.index"), wanted_records, "InspectOutfile_test.trie", "InspectOutfile_test.index", append);
wanted_records.clear();
wanted_records.push_back(0);
wanted_records.push_back(3);
file.compressTrieDB("InspectOutfile_test.trie", "InspectOutfile_test.index", wanted_records, "InspectOutfile_test2.trie", "InspectOutfile_test2.index");
remove("InspectOutfile_test.trie");
remove("InspectOutfile_test.index");
TEST_FILE_EQUAL("InspectOutfile_test2.trie", OPENMS_GET_TEST_DATA_PATH("Inspect_test.trie"))
TEST_FILE_EQUAL("InspectOutfile_test2.index", OPENMS_GET_TEST_DATA_PATH("Inspect_test.index"))
remove("InspectOutfile_test2.trie");
remove("InspectOutfile_test2.index");
END_SECTION
START_SECTION(std::vector< Size > getSequences(const String& database_filename, const std::map< Size, Size >& wanted_records, std::vector< String >& sequences))
map< Size, Size > rn_position_map;
rn_position_map[0] = 0;
rn_position_map[1] = 1;
vector< String > sequences, found_sequences;
// test exceptions
TEST_EXCEPTION_WITH_MESSAGE(Exception::FileNotFound, file.getSequences("a", rn_position_map, found_sequences), "the file 'a' could not be found")
found_sequences.clear();
// test actual program
sequences.push_back("GDREQLLQRARLAEQAERYDDMASAMKAVTELNEPLSNEDRNLLSVAYKNVVGARRSSWRVISSIEQKTMADGNEKKLEKVKAYREKIEKELETVCNDVLALLDKFLIKNCNDFQYESKVFYLKMKGDYYRYLAEVASGEKKNSVVEASEAAYKEAFEISKEHMQPTHPIRLGLALNFSVFYYEIQNAPEQACLLAKQAFDDAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTSDQQDEEAGEGN");
sequences.push_back("SAPPSLLVLYFGKKELRAMKVLILACLVALALARELEELNVPGEIVESLSSSEESITRINKKIEKFQSEEQQQTEDELQDKIHPFAQTQSLVYPFPGPIPNSLPQNIPPLTQTPVVVPP");
file.getSequences(OPENMS_GET_TEST_DATA_PATH("Inspect_test.trie"), rn_position_map, found_sequences);
if ( found_sequences.size() == 1 )
{
TEST_STRING_EQUAL(found_sequences.front(), sequences.front())
file.getSequences(OPENMS_GET_TEST_DATA_PATH("Inspect_test2.trie"), rn_position_map, found_sequences);
TEST_EQUAL((sequences == found_sequences), true)
}
rn_position_map.clear();
sequences.clear();
found_sequences.clear();
END_SECTION
START_SECTION(void getACAndACType(String line, String& accession, String& accession_type))
String accession, accession_type;
file.getACAndACType(">sp|P02666|CASB_BOVIN Beta-casein precursor - Bos taurus (Bovine).", accession, accession_type);
TEST_STRING_EQUAL(accession, "P02666")
TEST_STRING_EQUAL(accession_type, "SwissProt")
file.getACAndACType(">tr|Q5EEQ7|Q5EEQ7_BOVIN Beta-casein (Fragment) - Bos taurus (Bovine).", accession, accession_type);
TEST_STRING_EQUAL(accession, "Q5EEQ7")
TEST_STRING_EQUAL(accession_type, "SwissProt")
file.getACAndACType("gi|110174602|gb|DQ660451.1|", accession, accession_type);
TEST_STRING_EQUAL("DQ660451.1", accession)
TEST_STRING_EQUAL("GenBank", accession_type)
file.getACAndACType("gi|1655698|emb|Y07752|VCPHEROPH", accession, accession_type);
TEST_STRING_EQUAL(accession, "Y07752")
TEST_STRING_EQUAL(accession_type, "EMBL")
file.getACAndACType("gi|10038695|dbj|BAB12730|", accession, accession_type);
TEST_STRING_EQUAL(accession, "BAB12730")
TEST_STRING_EQUAL(accession_type, "DDBJ")
file.getACAndACType("gi|9628804|ref|NP_043835|", accession, accession_type);
TEST_STRING_EQUAL(accession, "NP_043835")
TEST_STRING_EQUAL(accession_type, "NCBI")
file.getACAndACType("gi|21362794|sp|P58858.0|", accession, accession_type);
TEST_STRING_EQUAL(accession, "P58858.0")
TEST_STRING_EQUAL(accession_type, "SwissProt")
file.getACAndACType("gi|21362794|tr|P58858.0|", accession, accession_type);
TEST_STRING_EQUAL(accession, "P58858.0")
TEST_STRING_EQUAL(accession_type, "SwissProt")
file.getACAndACType("gi|1619818|gnl|PID|d1013471|", accession, accession_type);
TEST_STRING_EQUAL(accession, "d1013471")
TEST_STRING_EQUAL(accession_type, "PID")
file.getACAndACType("Q30DX2 Gamma-gliadin/LMW-glutenin chimera Ch7 (Fragment).", accession, accession_type);
TEST_STRING_EQUAL(accession, "Q30DX2")
TEST_STRING_EQUAL(accession_type, "SwissProt")
file.getACAndACType(">P68509|1433F_BOVIN", accession, accession_type);
TEST_STRING_EQUAL(accession, "P68509")
TEST_STRING_EQUAL(accession_type, "SwissProt")
file.getACAndACType(">ACBLA (P68509) F_BOVIN", accession, accession_type);
TEST_STRING_EQUAL(accession, "P68509")
TEST_STRING_EQUAL(accession_type, "SwissProt")
END_SECTION
START_SECTION(void getPrecursorRTandMZ(const vector< pair< String, vector< pair < Size, Size > > > >& files_and_peptide_identification_with_scan_number, std::vector< PeptideIdentification >& ids))
vector< pair< String, vector< pair< Size, Size > > > > files_and_peptide_identification_with_scan_number;
vector< PeptideIdentification > ids, ids_found;
// test exceptions
files_and_peptide_identification_with_scan_number.push_back(make_pair(spectrum_file1, vector< pair< Size, Size > >(1, make_pair(0, 10))));
TEST_EXCEPTION_WITH_MESSAGE(Exception::ParseError, file.getPrecursorRTandMZ(files_and_peptide_identification_with_scan_number, ids_found), OPENMS_GET_TEST_DATA_PATH_MESSAGE("","InspectOutfile_test_1.mzXML"," in: Not enought scans in file! (4 available, should be at least 10)"))
files_and_peptide_identification_with_scan_number.clear();
ids.clear();
ids_found.clear();
files_and_peptide_identification_with_scan_number.push_back(make_pair(spectrum_file1, vector< pair < Size, Size > >(1, make_pair(0, 4))));
files_and_peptide_identification_with_scan_number.push_back(make_pair(spectrum_file2, vector< pair < Size, Size > >(1, make_pair(1, 4))));
ids_found.push_back(PeptideIdentification());
ids_found.push_back(PeptideIdentification());
ids.push_back(PeptideIdentification());
ids.back().setMetaValue("RT", -1);
ids.back().setMetaValue("MZ", 123.456);
ids.push_back(PeptideIdentification());
ids.back().setMetaValue("RT", 180);
ids.back().setMetaValue("MZ", 123.456);
file.getPrecursorRTandMZ(files_and_peptide_identification_with_scan_number, ids_found);
TEST_REAL_SIMILAR(ids_found.front().getMetaValue("RT"), ids.front().getMetaValue("RT"));
TEST_REAL_SIMILAR(ids_found.front().getMetaValue("MZ"), ids.front().getMetaValue("MZ"));
TEST_REAL_SIMILAR(ids_found.back().getMetaValue("RT"), ids.back().getMetaValue("RT"));
TEST_REAL_SIMILAR(ids_found.back().getMetaValue("MZ"), ids.back().getMetaValue("MZ"));
END_SECTION
START_SECTION(void getLabels(const String& source_database_filename, String& ac_label, String& sequence_start_label, String& sequence_end_label, String& comment_label, String& species_label))
String ac_label, sequence_start_label, sequence_end_label, comment_label, species_label;
// test exceptions
TEST_EXCEPTION_WITH_MESSAGE(Exception::FileNotFound, file.getLabels("a", ac_label, sequence_start_label, sequence_end_label, comment_label, species_label), "the file 'a' could not be found")
TEST_EXCEPTION_WITH_MESSAGE(Exception::ParseError, file.getLabels(OPENMS_GET_TEST_DATA_PATH("Inspect_test1.fasta"), ac_label, sequence_start_label, sequence_end_label, comment_label, species_label), OPENMS_GET_TEST_DATA_PATH_MESSAGE("","Inspect_test1.fasta"," in: database has unknown file format (neither trie nor FASTA nor swissprot)"))
// test the actual program
file.getLabels(OPENMS_GET_TEST_DATA_PATH("Inspect_test.fasta"), ac_label, sequence_start_label, sequence_end_label, comment_label, species_label);
TEST_STRING_EQUAL(ac_label, ">")
TEST_STRING_EQUAL(sequence_start_label, ">")
TEST_STRING_EQUAL(sequence_end_label, ">")
TEST_STRING_EQUAL(comment_label, ";")
TEST_STRING_EQUAL(species_label, ">")
END_SECTION
START_SECTION(vector< Size > getWantedRecords(const String& result_filename, DoubleReal p_value_threshold))
// test exceptions
TEST_EXCEPTION(Exception::IllegalArgument, file.getWantedRecords("", 2.0))
TEST_EXCEPTION(Exception::IllegalArgument, file.getWantedRecords("", -1.0))
TEST_EXCEPTION_WITH_MESSAGE(Exception::FileNotFound, file.getWantedRecords("a", 0.01), "the file 'a' could not be found")
TEST_EXCEPTION_WITH_MESSAGE(Exception::FileEmpty, file.getWantedRecords(OPENMS_GET_TEST_DATA_PATH("Inspect_empty_file.txt"), 0.01), OPENMS_GET_TEST_DATA_PATH_MESSAGE("the file '","Inspect_empty_file.txt","' is empty"))
// test the actual program
vector< Size > wanted_records = file.getWantedRecords(input_file_name, 0.01);
TEST_EQUAL (wanted_records.size(), 1)
if ( !wanted_records.empty() ) TEST_EQUAL (wanted_records.front(), 0)
END_SECTION
START_SECTION(template< typename PeakT > void getExperiment(MSExperiment< PeakT >& exp, String& type, const String& in_filename))
MSExperiment< > exp;
String type;
// test the actual program
file.getExperiment(exp, type, OPENMS_GET_TEST_DATA_PATH("../TOPP/Inspect.mzXML"));
TEST_STRING_EQUAL(type, "mzXML")
file.getExperiment(exp, type, OPENMS_GET_TEST_DATA_PATH("../TOPP/Inspect.mzData"));
TEST_STRING_EQUAL(type, "mzData")
END_SECTION
START_SECTION(bool getSearchEngineAndVersion(const String& cmd_output, ProteinIdentification& protein_identification) )
ProteinIdentification protein_identification;
protein_identification.setHits(vector< ProteinHit >());
String output = "\
InsPecT vesrion 20060907\
Interpretation of Peptides with Post-translational Modifications.\
Copyright 2006, The Regents of the University of California\
[See Docs directory for usage manual and copyright information]\
\
\
Sample command-line:\
Inspect.exe -i Foo.in -o Foo.txt -e ErrorsFoo.txt\
Command-line arguments:\
-i InputFileName: Path to a config file specifying search parameters.\
-o OutputFileName: Output file for match results. If not\
specified, output goes to stdout.\
-e ErrorFileName: Output file for errors and warnings, if any. If not\
specified, any errors go to Inspect.err; if there are no errors.\
or warnings reported, this file will be erased at end of run.\
-r ResourceDir: Directory for resource files (such \
as AminoAcidMasses.txt). Defaults to current directory. \
Consult the documentation (Inspect.html) for further details.\
";
// test the actual program
TEST_EQUAL(file.getSearchEngineAndVersion(output, protein_identification), true);
TEST_STRING_EQUAL(protein_identification.getSearchEngine(), "InsPecT");
TEST_STRING_EQUAL(protein_identification.getSearchEngineVersion(), "20060907");
output = "\
InsPecT version 20100331\
Interpretation of Peptides with Post-translational Modifications.\
Copyright 2007,2008,2009 The Regents of the University of California\
[See Docs directory for usage manual and copyright information]\
\
\
Sample command-line:\
Inspect.exe -i Foo.in -o Foo.txt -e ErrorsFoo.txt\
Command-line arguments:\
-i InputFileName: Path to a config file specifying search parameters.\
-o OutputFileName: Output file for match results. If not\
specified, output goes to stdout.\
-e ErrorFileName: Output file for errors and warnings, if any. If not\
specified, any errors go to Inspect.err; if there are no errors.\
or warnings reported, this file will be erased at end of run.\
-r ResourceDir: Directory for resource files (such\
as AminoAcidMasses.txt). Defaults to current directory.\
-a AminoAcidMassesFile: Specify a file containing non-standard amino acid masses.\
Consult the documentation (Inspect.html) for further details.";
// test the actual program
TEST_EQUAL(file.getSearchEngineAndVersion(output, protein_identification), true);
TEST_STRING_EQUAL(protein_identification.getSearchEngine(), "InsPecT");
TEST_STRING_EQUAL(protein_identification.getSearchEngineVersion(), "20100331");
END_SECTION
START_SECTION(void readOutHeader(const String& filename, const String& header_line, Int& spectrum_file_column, Int& scan_column, Int& peptide_column, Int& protein_column, Int& charge_column, Int& MQ_score_column, Int& p_value_column, Int& record_number_column, Int& DB_file_pos_column, Int& spec_file_pos_column, Size &number_of_columns))
String header_line = "#SpectrumFile Scan# Annotation Protein Charge MQScore Length TotalPRMScore MedianPRMScore FractionY FractionB Intensity NTT p-value F-Score DeltaScore DeltaScoreOther RecordNumber DBFilePos ";
Int spectrum_file_column, scan_column, peptide_column, protein_column, charge_column, MQ_score_column, p_value_column, record_number_column, DB_file_pos_column, spec_file_pos_column;
Size number_of_columns;
// test exceptions
TEST_EXCEPTION_WITH_MESSAGE(Exception::ParseError, file.readOutHeader("dummy_testfile", header_line, spectrum_file_column, scan_column, peptide_column, protein_column, charge_column, MQ_score_column, p_value_column, record_number_column, DB_file_pos_column, spec_file_pos_column, number_of_columns), "dummy_testfile in: at least one of the columns '#SpectrumFile', 'Scan#', 'Annotation', 'Protein', 'Charge', 'MQScore', 'p-value', 'RecordNumber', 'DBFilePos' or 'SpecFilePos' is missing!")
// test the actual program
header_line = "#SpectrumFile Scan# Annotation Protein Charge MQScore Length TotalPRMScore MedianPRMScore FractionY FractionB Intensity NTT p-value F-Score DeltaScore DeltaScoreOther RecordNumber DBFilePos SpecFilePos";
file.readOutHeader("dummy_testfile", header_line, spectrum_file_column, scan_column, peptide_column, protein_column, charge_column, MQ_score_column, p_value_column, record_number_column, DB_file_pos_column, spec_file_pos_column, number_of_columns);
TEST_EQUAL(spectrum_file_column, 0)
TEST_EQUAL(scan_column, 1)
TEST_EQUAL(peptide_column, 2)
TEST_EQUAL(protein_column, 3)
TEST_EQUAL(charge_column, 4)
TEST_EQUAL(MQ_score_column, 5)
TEST_EQUAL(p_value_column, 13)
TEST_EQUAL(record_number_column, 17)
TEST_EQUAL(DB_file_pos_column, 18)
TEST_EQUAL(spec_file_pos_column, 19)
TEST_EQUAL(number_of_columns, 20)
END_SECTION
END_TEST
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