diff --git a/doc/files/results_combine.ods b/doc/files/results_combine.ods new file mode 100644 index 0000000000000000000000000000000000000000..c7fc3ebdc81fa82ad9b8614d5a518e0cd71e6ee5 Binary files /dev/null and b/doc/files/results_combine.ods differ diff --git a/doc/files/results_phosphopeptide.ods b/doc/files/results_phosphopeptide.ods new file mode 100644 index 0000000000000000000000000000000000000000..fe6bf9d5508a50fdaf70291c27444a1009d6cf1f Binary files /dev/null and b/doc/files/results_phosphopeptide.ods differ diff --git a/src/fr/inra/pappso/xtandempipeline/output/MassChroQmlWriter.java b/src/fr/inra/pappso/xtandempipeline/output/MassChroQmlWriter.java index f20cfb84db0baf205ea22ae9962fde9b33802756..dd22bad71510e3e62422e29e697d256d18fd5bac 100644 --- a/src/fr/inra/pappso/xtandempipeline/output/MassChroQmlWriter.java +++ b/src/fr/inra/pappso/xtandempipeline/output/MassChroQmlWriter.java @@ -112,16 +112,20 @@ public class MassChroQmlWriter { writer.writeEmptyElement("quantification_result"); writer.writeAttribute("output_file", "XIC_result"); writer.writeAttribute("format", "tsv"); + writer.writeEmptyElement("quantification_result"); + writer.writeAttribute("output_file", "result.xml"); + writer.writeAttribute("format", "masschroqml"); + writer.writeAttribute("xic_traces", "false"); writer.writeEndElement();// quantification_results - // Element trace = doc.createElement("quantification_traces"); - writer.writeStartElement("quantification_traces"); - // Element peptides_traces = doc.createElement("peptide_traces"); - writer.writeEmptyElement("peptide_traces"); - writer.writeAttribute("peptide_ids", "pep0 pep1"); - writer.writeAttribute("output_dir", "peplist_xics_traces/"); - writer.writeAttribute("format", "tsv"); - writer.writeEndElement();// quantification_traces + // // Element trace = doc.createElement("quantification_traces"); + // writer.writeStartElement("quantification_traces"); + // // Element peptides_traces = doc.createElement("peptide_traces"); + // writer.writeEmptyElement("peptide_traces"); + // writer.writeAttribute("peptide_ids", "pep0 pep1"); + // writer.writeAttribute("output_dir", "peplist_xics_traces/"); + // writer.writeAttribute("format", "tsv"); + // writer.writeEndElement();// quantification_traces // Element quantify = doc.createElement("quantify"); writer.writeStartElement("quantify"); @@ -131,7 +135,8 @@ public class MassChroQmlWriter { // Element peptides_in_peptide_list = doc // .createElement("peptides_in_peptide_list"); writer.writeEmptyElement("peptides_in_peptide_list"); - writer.writeAttribute("mode", "real_or_mean"); + writer.writeAttribute("mode", "post_matching"); + writer.writeComment("prefer 'real_or_mean' mode on low resolution"); // ajout des labels isotopics dans la methode if (mods.size() > 0) { @@ -353,10 +358,12 @@ public class MassChroQmlWriter { // balise proteines String prot_id = this.getSubGroupGroupNumber(group, sg); + //TODO add all protein, not only one protein by subgroup // Element protein = doc.createElement("protein"); writer.writeEmptyElement("protein"); writer.writeAttribute("id", prot_id); + //TODO Use proteinID writer.writeAttribute("desc", top.get_description()); } } @@ -438,6 +445,8 @@ public class MassChroQmlWriter { .get(seqMod); writer.writeStartElement("peptide"); writer.writeAttribute("id", pepid); + //TODO Replace by peptideMassID + Peptide peptide = peptideList.get(0); // this.seq_to_element.put(seqMod, peptide); writer.writeAttribute("mh",