first code using new msrunretentiontime API

CMakeLists.txt

@@ -48,7 +48,7 @@ else ()
 endif ()
 
 #depending on libpappsomspp version :
-SET(LIBPAPPSOMSPP_VERSION "0.6.0-1")
+SET(LIBPAPPSOMSPP_VERSION "0.6.1-1")
 configure_file (${CMAKE_SOURCE_DIR}/debian/control.cmake ${CMAKE_SOURCE_DIR}/debian/control  @ONLY)
 
 
@@ -58,7 +58,7 @@ SET(BUILD_SYSTEM_NAME "${CMAKE_SYSTEM}")
 
 SET(XTPCPP_VERSION_MAJOR "0")
 SET(XTPCPP_VERSION_MINOR "2")
-SET(XTPCPP_VERSION_PATCH "37")
+SET(XTPCPP_VERSION_PATCH "38")
 SET(XTPCPP_VERSION "${XTPCPP_VERSION_MAJOR}.${XTPCPP_VERSION_MINOR}.${XTPCPP_VERSION_PATCH}")
 
 # Set the CMAKE_PREFIX_PATH for the find_library fonction when using non

src/CMakeLists.txt

@@ -56,6 +56,7 @@ ELSE (PAPPSOMSPP_WIDGET_QT5_FOUND)
   MESSAGE("did you apt-get install libpappsomspp-widget-dev ?")
 ENDIF (PAPPSOMSPP_WIDGET_QT5_FOUND)
 
+MESSAGE("PAPPSOms++ library : ${PAPPSOMSPP_QT5_LIBRARY}")
 
 set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/cmake_modules)
 

src/gui/export/export_masschroq_dialog/exportmasschroqdialog.cpp

@@ -36,6 +36,8 @@
 #include <QSettings>
 #include <QMessageBox>
 #include <QFileDialog>
+#include <pappsomspp/msrun/alignment/msrunretentiontime.h>
+#include <pappsomspp/msfile/msfileaccessor.h>
 
 ExportMasschroqDialog::ExportMasschroqDialog(QWidget *parent)
   : QDialog(parent), ui(new Ui::ExportMasschroqDialog)
@@ -261,3 +263,31 @@ ExportMasschroqDialog::doBrowseMsrunDirectory()
                << parent.absolutePath();
     }
 }
+
+
+void
+ExportMasschroqDialog::doFindBestMsrunForAlignment()
+{
+  for(IdentificationDataSourceSp p_ident_data_source :
+      mp_project->getIdentificationDataSourceStore()
+        .getIdentificationDataSourceList())
+    {
+      MsRunSp msrun_sp = p_ident_data_source->getMsRunSp();
+
+      if(msrun_sp->findMsRunFile())
+        {
+          // msrun_sp->checkMsRunStatistics();
+          pappso::MsRunReaderSPtr reader = msrun_sp->getMsRunReaderSPtr();
+          pappso::MsRunRetentionTime<QString> msrun_retention_time(reader);
+        }
+      else
+        {
+          ui->warningDirectoryLabel->setText(
+            tr("%1 not found : Please choose the directory to look for this MS "
+               "run file.")
+              .arg(msrun_sp.get()->getFileName()));
+          ui->directorySelectWidget->setHidden(false);
+          break;
+        }
+    }
+}

src/gui/export/export_masschroq_dialog/exportmasschroqdialog.h

@@ -50,6 +50,7 @@ class ExportMasschroqDialog : public QDialog
   protected slots:
   void doCheckMsrunFilepath();
   void doBrowseMsrunDirectory();
+  void doFindBestMsrunForAlignment();
 
   public:
   explicit ExportMasschroqDialog(QWidget *parent);

src/utils/peptideevidencestore.h

@@ -29,8 +29,7 @@
  *implementation
  ******************************************************************************/
 
-#ifndef PEPTIDEEVIDENCESTORE_H
-#define PEPTIDEEVIDENCESTORE_H
+#pragma once
 
 #include <memory>
 #include <vector>
@@ -70,7 +69,8 @@ class PeptideEvidenceStore
    */
   void getSameXicPeptideEvidenceList(
     std::vector<const PeptideEvidence *> &peptide_evidence_list,
-    const MsRun *p_msrun, const PeptideXtp *p_peptide,
+    const MsRun *p_msrun,
+    const PeptideXtp *p_peptide,
     unsigned int charge) const;
 
   private:
@@ -79,5 +79,3 @@ class PeptideEvidenceStore
   std::multimap<unsigned int, std::shared_ptr<PeptideEvidence>>
     _multimap_scan_evidence;
 };
-
-#endif // PEPTIDEEVIDENCESTORE_H