diff --git a/src/output/ods/spectrasheet.cpp b/src/output/ods/spectrasheet.cpp index c260028ca98c9eac00e4a481c81d0993079512d5..e5ef76946f0bdbf4e8aefaa0f94d3114097767b9 100644 --- a/src/output/ods/spectrasheet.cpp +++ b/src/output/ods/spectrasheet.cpp @@ -34,7 +34,8 @@ SpectraSheet::SpectraSheet(OdsExport *p_ods_export, CalcWriterInterface *p_writer, - const Project *p_project, const QString &sheet_name) + const Project *p_project, + const QString &sheet_name) : _p_project(p_project) { _p_ods_export = p_ods_export; @@ -113,6 +114,7 @@ SpectraSheet::writeHeaders(IdentificationGroup *p_ident) _p_writer->writeCell("Best E-value"); _p_writer->writeCell("Best hyperscore"); writeCellHeader(PeptideListColumn::delta_mhplus); + writeCellHeader(PeptideListColumn::delta_ppm); } void @@ -160,6 +162,7 @@ SpectraSheet::writeBestPeptideEvidence( p_peptide_evidence->getParam(PeptideEvidenceParam::tandem_hyperscore) .toDouble()); _p_writer->writeCell(p_peptide_evidence->getDeltaMass()); + _p_writer->writeCell(p_peptide_evidence->getPpmDeltaMass()); } void @@ -175,7 +178,8 @@ SpectraSheet::writeIdentificationGroup(IdentificationGroup *p_ident) group_pair.second.get()->getPeptideEvidenceList(); std::sort( - peptide_evidence_list.begin(), peptide_evidence_list.end(), + peptide_evidence_list.begin(), + peptide_evidence_list.end(), [](const PeptideEvidence *a, const PeptideEvidence *b) { unsigned int arank = a->getGrpPeptideSp().get()->getRank(); unsigned int ascan = a->getScan(); @@ -204,8 +208,8 @@ SpectraSheet::writeIdentificationGroup(IdentificationGroup *p_ident) if(std::tie(arank, p_best_peptide_evidence->getMsRunP()->getSampleName(), ascan) != - std::tie(brank, peptide_evidence->getMsRunP()->getSampleName(), - bscan)) + std::tie( + brank, peptide_evidence->getMsRunP()->getSampleName(), bscan)) { // write p_best_peptide_match writeBestPeptideEvidence(group_pair.second.get(),