diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 09ceedc5b9522d4a23b34a4dfddbdb93f785b65d..870b442531f6c45e81c184d68121657d4ba30bd2 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -70,6 +70,7 @@ SET(CPP_FILES input/xpipsaxhandler.cpp input/xtandemsaxhandler.cpp output/masschroqml.cpp + output/ods/comparspectrasheet.cpp output/ods/infosheet.cpp output/ods/odsexport.cpp output/ods/peptidepossheet.cpp diff --git a/src/output/ods/comparspectrasheet.cpp b/src/output/ods/comparspectrasheet.cpp new file mode 100644 index 0000000000000000000000000000000000000000..f92a623035451ea1676a6362a0930c2a153424dc --- /dev/null +++ b/src/output/ods/comparspectrasheet.cpp @@ -0,0 +1,193 @@ +/** + * \file output/ods/comparspectrasheet.cpp + * \date 30/4/2017 + * \author Olivier Langella + * \brief ODS compar spectra sheet + */ + +/******************************************************************************* +* Copyright (c) 2017 Olivier Langella <olivier.langella@u-psud.fr>. +* +* This file is part of XTPcpp. +* +* XTPcpp is free software: you can redistribute it and/or modify +* it under the terms of the GNU General Public License as published by +* the Free Software Foundation, either version 3 of the License, or +* (at your option) any later version. +* +* XTPcpp is distributed in the hope that it will be useful, +* but WITHOUT ANY WARRANTY; without even the implied warranty of +* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +* GNU General Public License for more details. +* +* You should have received a copy of the GNU General Public License +* along with XTPcpp. If not, see <http://www.gnu.org/licenses/>. +* +* Contributors: +* Olivier Langella <olivier.langella@u-psud.fr> - initial API and implementation +******************************************************************************/ + +#include "comparspectrasheet.h" + +#include <tuple> +#include <pappsomspp/utils.h> +#include <QDebug> + + +ComparSpectraSheet::ComparSpectraSheet (OdsExport * p_ods_export, CalcWriterInterface * p_writer, const Project * p_project): _p_project(p_project) { + _p_ods_export = p_ods_export; + _p_writer = p_writer; + p_writer->writeSheet("compar spectra"); + + std::vector<IdentificationGroup *> identification_list = p_project->getIdentificationGroupList(); + for (IdentificationGroup * p_ident:identification_list) { + //writeHeaders(p_ident); + writeIdentificationGroup(p_ident); + } +} + + +void ComparSpectraSheet::writeHeaders(IdentificationGroup * p_ident) { + // Peptide ID Protein ID accession description Sequence Modifs Start Stop MH+ theo + + + //MS Sample : 20120906_balliau_extract_1_A01_urnb-1 + _msrun_list = p_ident->getMsRunSpList(); + if (_msrun_list.size() == 1) { + _p_writer->writeCell("sample"); + _p_writer->writeLine(); + _p_writer->writeCell(_msrun_list[0].get()->getSampleName()); + _p_writer->writeLine(); + } + + std::sort(_msrun_list.begin(), _msrun_list.end(), + [](MsRunSp & a, MsRunSp & b) + { + return a.get()->getXmlId() < b.get()->getXmlId(); + }); + + + _p_writer->writeLine(); + _p_writer->writeCell("Group ID"); + _p_writer->writeCell("Subgroup ID"); + //_p_writer->setCellAnnotation("MS sample name (MS run)"); + _p_writer->writeCell("Protein ID"); + _p_writer->writeCell("accession"); + _p_writer->writeCell("description"); + _p_writer->writeCell("Number of proteins"); + + for (MsRunSp & msrun_sp: _msrun_list) { + _p_writer->writeCell(msrun_sp.get()->getSampleName()); + } + + +} + +void ComparSpectraSheet::writeBestPeptideMatch(const ProteinMatch * p_protein_match,const PeptideMatch * p_peptide_match) { + + _p_writer->writeLine(); + + + unsigned int group_number = p_protein_match->getGrpProteinSp().get()->getGroupNumber(); + unsigned int subgroup_number = p_protein_match->getGrpProteinSp().get()->getSubGroupNumber(); + unsigned int rank_number = p_protein_match->getGrpProteinSp().get()->getRank(); + + _p_ods_export->setEvenOrOddStyle(group_number, _p_writer); + _p_writer->writeCell(pappso::Utils::getLexicalOrderedString(group_number)); + _p_ods_export->setEvenOrOddStyle(subgroup_number, _p_writer); + _p_writer->writeCell(pappso::Utils::getLexicalOrderedString(subgroup_number)); + _p_ods_export->setEvenOrOddStyle(rank_number, _p_writer); + _p_writer->writeCell(p_protein_match->getGrpProteinSp().get()->getGroupingId()); + _p_writer->clearTableCellStyleRef(); + _p_writer->writeCell(p_protein_match->getProteinXtpSp().get()->getAccession()); + _p_writer->writeCell(p_protein_match->getProteinXtpSp().get()->getDescription()); + + _p_writer->writeCell(p_protein_match->getGroupingGroupSp().get()->countProteinInSubgroup(subgroup_number)); + + for (MsRunSp & msrun_sp: _msrun_list) { + _p_writer->writeCell(msrun_sp.get()->getSampleName()); + } + + + + +} + +void ComparSpectraSheet::writeIdentificationGroup(IdentificationGroup * p_ident) { + qDebug() << "ComparSpectraSheet::writeIdentificationGroup begin"; + writeHeaders(p_ident); + + + std::vector<ProteinMatch *> protein_match_list; + + for (ProteinMatch * p_protein_match: p_ident->getProteinMatchList()) { + if (p_protein_match->getValidationState() < ValidationState::grouped) continue; + if (p_protein_match->getGrpProteinSp().get()->getRank() == 1) { + protein_match_list.push_back(p_protein_match); + } + } + + std::sort(protein_match_list.begin(), protein_match_list.end(), + [](const ProteinMatch * a, const ProteinMatch * b) + { + unsigned int agroup = a->getGrpProteinSp().get()->getGroupNumber(); + unsigned int asubgroup = a->getGrpProteinSp().get()->getSubGroupNumber(); + unsigned int arank = a->getGrpProteinSp().get()->getRank(); + unsigned int bgroup = b->getGrpProteinSp().get()->getGroupNumber(); + unsigned int bsubgroup = b->getGrpProteinSp().get()->getSubGroupNumber(); + unsigned int brank = b->getGrpProteinSp().get()->getRank(); + return std::tie(agroup, asubgroup, arank) < std::tie(bgroup, bsubgroup, brank); + }); + + for (ProteinMatch * p_protein_match : protein_match_list) { + + + std::vector<PeptideMatch *> peptide_match_list; + + for (auto & peptide_match: p_protein_match->getPeptideMatchList()) { + if (peptide_match->getValidationState() < ValidationState::grouped) continue; + peptide_match_list.push_back(peptide_match); + } + std::sort(peptide_match_list.begin(), peptide_match_list.end(), + [](const PeptideMatch * a, const PeptideMatch * b) + { + unsigned int arank = a->getGrpPeptideSp().get()->getRank(); + unsigned int aposition = a->getStart(); + unsigned int brank = b->getGrpPeptideSp().get()->getRank(); + unsigned int bposition = b->getStart(); + return std::tie(arank, aposition) < std::tie(brank, bposition); + }); + + const PeptideMatch * p_best_peptide_match = nullptr; + + for (auto & peptide_match:peptide_match_list) { + if (p_best_peptide_match == nullptr) { + p_best_peptide_match = peptide_match; + } + //change spectra : + unsigned int arank = p_best_peptide_match->getGrpPeptideSp().get()->getRank(); + unsigned int aposition = p_best_peptide_match->getStart(); + unsigned int brank = peptide_match->getGrpPeptideSp().get()->getRank(); + unsigned int bposition = peptide_match->getStart(); + + if (std::tie(arank, aposition) != std::tie(brank, bposition)) { + //write p_best_peptide_match + writeBestPeptideMatch(p_protein_match, p_best_peptide_match); + p_best_peptide_match = peptide_match; + } + else { + if (p_best_peptide_match->getEvalue()> peptide_match->getEvalue()) { + p_best_peptide_match = peptide_match; + } + } + } + + if (p_best_peptide_match != nullptr) { + writeBestPeptideMatch(p_protein_match, p_best_peptide_match); + + } + } + _p_writer->writeLine(); + _p_writer->writeLine(); + qDebug() << "PeptidePosSheet::writeIdentificationGroup end"; +} diff --git a/src/output/ods/comparspectrasheet.h b/src/output/ods/comparspectrasheet.h new file mode 100644 index 0000000000000000000000000000000000000000..cb974aab82eb0cd112e05abe4f577c4203e7aae6 --- /dev/null +++ b/src/output/ods/comparspectrasheet.h @@ -0,0 +1,54 @@ +/** + * \file output/ods/comparspectrasheet.h + * \date 30/4/2017 + * \author Olivier Langella + * \brief ODS compar spectra sheet + */ + +/******************************************************************************* +* Copyright (c) 2017 Olivier Langella <olivier.langella@u-psud.fr>. +* +* This file is part of XTPcpp. +* +* XTPcpp is free software: you can redistribute it and/or modify +* it under the terms of the GNU General Public License as published by +* the Free Software Foundation, either version 3 of the License, or +* (at your option) any later version. +* +* XTPcpp is distributed in the hope that it will be useful, +* but WITHOUT ANY WARRANTY; without even the implied warranty of +* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +* GNU General Public License for more details. +* +* You should have received a copy of the GNU General Public License +* along with XTPcpp. If not, see <http://www.gnu.org/licenses/>. +* +* Contributors: +* Olivier Langella <olivier.langella@u-psud.fr> - initial API and implementation +******************************************************************************/ + +#ifndef COMPARSPECTRASHEET_H +#define COMPARSPECTRASHEET_H + +#include "../../core/project.h" +#include <odsstream/calcwriterinterface.h> +#include "../../core/proteinmatch.h" +#include "odsexport.h" + +class ComparSpectraSheet +{ +public : + ComparSpectraSheet (OdsExport * p_ods_export, CalcWriterInterface * p_writer, const Project * p_project); +private : + void writeIdentificationGroup(IdentificationGroup * p_ident); + void writeHeaders(IdentificationGroup * p_ident); + void writeBestPeptideMatch(const ProteinMatch * p_protein_match, const PeptideMatch * p_peptide_match); + +private : + OdsExport * _p_ods_export; + const Project * _p_project; + CalcWriterInterface * _p_writer; + std::vector<MsRunSp> _msrun_list; +}; + +#endif // COMPARSPECTRASHEET_H