diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index 0410712ba83af5ff6444aa8d5c2065a6a8468cd7..d576d6d8cb8132e417cd284ce89f3cf7fd61bc92 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -13,10 +13,10 @@ SET(xtpcpp_RCCS xtpcpp.qrc)
#FIND_PACKAGE(Boost REQUIRED)
#INCLUDE_DIRECTORIES( ${Boost_INCLUDE_DIRS})
-FIND_PACKAGE( Qt5 COMPONENTS Core Gui Svg Xml REQUIRED )
+FIND_PACKAGE( Qt5 COMPONENTS Core Gui Svg Xml PrintSupport REQUIRED )
QT5_ADD_RESOURCES(xtpcpp_RCC_SRCS ${xtpcpp_RCCS})
-
+FIND_PACKAGE( QCustomPlot REQUIRED )
FIND_PACKAGE( Odsstream REQUIRED ) #ODSSTREAM_INCLUDE_DIR AND ODSSTREAM_LIBRARY
#SET (ODSSTREAM_DIR "/home/olivier/eclipse/git/cpp_libodsstream")
#SET (ODSSTREAM_INCLUDE_DIR "${ODSSTREAM_DIR}/src")
@@ -232,8 +232,8 @@ target_compile_definitions(xtpcpp PUBLIC ${QT_DEFINITIONS})
#COMPILE_DEFINITIONS "${QT_DEFINITIONS}"
#INCLUDE_DIRECTORIES "${QT_INCLUDE_DIR} ${QT_QTCORE_INCLUDE_DIR}"
)
-TARGET_LINK_LIBRARIES(xtpcpp ${PAPPSOMSPP_QT5_LIBRARY} ${Pwiz_LIBRARY} ${ODSSTREAM_QT5_LIBRARY}
-Qt5::Gui Qt5::Xml Qt5::Svg)
+TARGET_LINK_LIBRARIES(xtpcpp ${PAPPSOMSPP_QT5_LIBRARY} ${Pwiz_LIBRARY} ${ODSSTREAM_QT5_LIBRARY} ${QCustomPlot_LIBRARIES}
+Qt5::Gui Qt5::Xml Qt5::Svg Qt5::PrintSupport)
INSTALL(PROGRAMS ${CMAKE_CURRENT_BINARY_DIR}/xtpcpp DESTINATION bin)
diff --git a/src/gui/project_view/project_view.ui b/src/gui/project_view/project_view.ui
index 72e0934a4e3e5470419c79341164af5c41572097..92edffd522cfbd1880eafe7d1473ac673bc2ceca 100644
--- a/src/gui/project_view/project_view.ui
+++ b/src/gui/project_view/project_view.ui
@@ -24,7 +24,7 @@
<string/>
</property>
<property name="currentIndex">
- <number>2</number>
+ <number>0</number>
</property>
<widget class="QWidget" name="identifications">
<attribute name="title">
@@ -274,27 +274,6 @@
<item row="0" column="0">
<layout class="QFormLayout" name="formLayout_3"/>
</item>
- <item row="1" column="0">
- <widget class="QLabel" name="label_2">
- <property name="text">
- <string>mean</string>
- </property>
- </widget>
- </item>
- <item row="2" column="0">
- <widget class="QLabel" name="label_4">
- <property name="text">
- <string>median</string>
- </property>
- </widget>
- </item>
- <item row="3" column="0">
- <widget class="QLabel" name="label_5">
- <property name="text">
- <string>standard deviation</string>
- </property>
- </widget>
- </item>
<item row="0" column="1">
<widget class="QComboBox" name="precision_unit_combobox">
<item>
@@ -309,6 +288,13 @@
</item>
</widget>
</item>
+ <item row="1" column="0">
+ <widget class="QLabel" name="label_2">
+ <property name="text">
+ <string>mean</string>
+ </property>
+ </widget>
+ </item>
<item row="1" column="1">
<widget class="QLabel" name="mass_precision_mean_label">
<property name="text">
@@ -316,6 +302,13 @@
</property>
</widget>
</item>
+ <item row="2" column="0">
+ <widget class="QLabel" name="label_4">
+ <property name="text">
+ <string>median</string>
+ </property>
+ </widget>
+ </item>
<item row="2" column="1">
<widget class="QLabel" name="mass_precision_median_label">
<property name="text">
@@ -323,6 +316,13 @@
</property>
</widget>
</item>
+ <item row="3" column="0">
+ <widget class="QLabel" name="label_5">
+ <property name="text">
+ <string>standard deviation</string>
+ </property>
+ </widget>
+ </item>
<item row="3" column="1">
<widget class="QLabel" name="mass_precision_sd_label">
<property name="toolTip">
@@ -335,6 +335,9 @@
</item>
</layout>
</item>
+ <item>
+ <widget class="QCustomPlot" name="mass_histogram_widget" native="true"/>
+ </item>
</layout>
</item>
</layout>
@@ -355,6 +358,14 @@
</widget>
<widget class="QStatusBar" name="statusbar"/>
</widget>
+ <customwidgets>
+ <customwidget>
+ <class>QCustomPlot</class>
+ <extends>QWidget</extends>
+ <header>qcustomplot.h</header>
+ <container>1</container>
+ </customwidget>
+ </customwidgets>
<resources/>
<connections>
<connection>
diff --git a/src/gui/project_view/projectwindow.cpp b/src/gui/project_view/projectwindow.cpp
index bcbfed3087acec0b9b6896df02df1237bcbaaaff..76dd32d65db3f792f62da7b138df4d2c0bd28b7d 100644
--- a/src/gui/project_view/projectwindow.cpp
+++ b/src/gui/project_view/projectwindow.cpp
@@ -35,6 +35,8 @@
#include <numeric>
#include "../workerthread.h"
#include "../../core/labeling/labelingmethod.h"
+#include "../../../utils/utils.h"
+#include <qcustomplot.h>
@@ -281,6 +283,29 @@ void ProjectWindow::computeMassPrecision() {
ui->mass_precision_mean_label->setText(QString::number(mean,'f',10));
ui->mass_precision_median_label->setText(QString::number(median,'f',10));
ui->mass_precision_sd_label->setText(QString::number(sd,'f',10));
+
+
+ std::vector< std::pair<pappso::pappso_double, size_t >> histogram = Utils::getHistogram(delta_list, 100);
+ // generate some data:
+ QVector<double> x, y;
+ for (std::pair<pappso::pappso_double, size_t > & mass_pair: histogram)
+ {
+ x.push_back(mass_pair.first);
+ y.push_back(mass_pair.second);
+ }
+
+ QCPGraph * p_graph = ui->mass_histogram_widget->addGraph();
+ //p_graph->setName("raw xic");
+ //QPen pen;
+ //pen.setColor(getNewColors());
+ //graph()->setPen(pen);
+ //graph()->setName(lineNames.at(i-QCPGraph::lsNone));
+ p_graph->setLineStyle(QCPGraph::LineStyle::lsStepCenter);
+ //p_graph->setScatterStyle(QCPScatterStyle(QCPScatterStyle::ssDisc, 2.0));
+ p_graph->setData(x,y);
+ p_graph->rescaleAxes(true);
+ ui->mass_histogram_widget->rescaleAxes();
+ ui->mass_histogram_widget->replot();
}
catch (pappso::PappsoException exception_pappso) {
ui->mass_precision_mean_label->setText("0");
diff --git a/src/utils/utils.cpp b/src/utils/utils.cpp
index 52a4a80255d9de4e2160c938315234956ee552e8..32aaeb9dff1273adb98c4195ff9c7b1e22e47d56 100644
--- a/src/utils/utils.cpp
+++ b/src/utils/utils.cpp
@@ -1,6 +1,7 @@
#include "utils.h"
#include <pappsomspp/exception/exceptionnotfound.h>
#include <pappsomspp/mass_range.h>
+#include <cmath>
const QUrl Utils::getOlsUrl(QString psimod_accession) {
@@ -9,7 +10,7 @@ const QUrl Utils::getOlsUrl(QString psimod_accession) {
return url;
}
-const QString Utils::getXmlDouble(pappso::pappso_double number){
+const QString Utils::getXmlDouble(pappso::pappso_double number) {
return QString::number(number,'g',6);
}
@@ -37,20 +38,32 @@ const QString Utils::getDatabaseName(ExternalDatabase database) {
}
-std::vector<size_t> Utils::getHistogram(std::vector<pappso::pappso_double> data_values, unsigned int number_of_class) {
-
-
- std::vector<size_t> histogram(number_of_class);
-
- std::sort(data_values.begin(), data_values.end());
- pappso::pappso_double min = *data_values.begin();
- pappso::pappso_double max = *(data_values.end()-1);
- pappso::pappso_double offset = (max-min)/ (pappso::pappso_double) number_of_class;
-
- for (pappso::pappso_double value :data_values) {
- histogram[(value /offset )] = value;
+std::vector<std::pair<pappso::pappso_double, size_t>> Utils::getHistogram(std::vector<pappso::pappso_double> data_values, unsigned int number_of_class) {
+ std::vector<std::pair<pappso::pappso_double, size_t>> histogram(number_of_class);
+ try {
+ qDebug() << "Utils::getHistogram begin";
+
+ std::sort(data_values.begin(), data_values.end());
+ pappso::pappso_double min = *data_values.begin();
+ pappso::pappso_double max = *(data_values.end()-1);
+ pappso::pappso_double total = std::abs(max-min);
+ pappso::pappso_double offset = (total/ (pappso::pappso_double) number_of_class);
+ qDebug() << "Utils::getHistogram number_of_class offset=" << offset;
+ for (unsigned int i= 0; i < histogram.size(); i++) {
+ histogram[i] = std::pair<pappso::pappso_double, size_t> {(min + (offset * i) + (offset/2)), 0};
+ }
+ qDebug() << "Utils::getHistogram data_values";
+ for (pappso::pappso_double value :data_values) {
+ qDebug() << "Utils::getHistogram value=" << value;
+ unsigned int i = std::abs((min+(min-value))/offset );
+ qDebug() << "Utils::getHistogram i=" << i << " size=" << histogram.size();
+ histogram.at(i).second++;
+ }
}
-
+ catch (std::exception exception_std) {
+ throw pappso::PappsoException(QObject::tr("Utils::getHistogram error %1").arg(exception_std.what()));
+ }
+ qDebug() << "Utils::getHistogram end";
return histogram;
}
diff --git a/src/utils/utils.h b/src/utils/utils.h
index 2c17e8f21aa4328e03454f1c5cb329c2a27227b5..09e85186294c6cd6304ecac07d5ac882af11f25d 100644
--- a/src/utils/utils.h
+++ b/src/utils/utils.h
@@ -35,7 +35,7 @@ public:
static const QString getDatabaseName(ExternalDatabase database);
static const QString getXmlDouble(pappso::pappso_double number);
static pappso::AaModificationP guessAaModificationPbyMonoisotopicMassDelta(pappso::mz mass);
- static std::vector<size_t> getHistogram(std::vector<pappso::pappso_double> data_values, unsigned int number_of_class);
+ static std::vector<std::pair<pappso::pappso_double, size_t>> getHistogram(std::vector<pappso::pappso_double> data_values, unsigned int number_of_class);
};