Added the ability to display yaehmop input

Added a checkbox in each dialog to allow yaehmop input to be displayed. It pops up in a text box if the checkbox is checked.
psavery · Apr 1, 2018 · 140b268 · 140b268
1 parent 8838e9e
commit 140b268
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Showing 14 changed files with 196 additions and 73 deletions.
diff --git a/libavogadro/src/extensions/yaehmop/yaehmopbanddialog.cpp b/libavogadro/src/extensions/yaehmop/yaehmopbanddialog.cpp
@@ -38,13 +38,15 @@ namespace Avogadro {
 
   bool YaehmopBandDialog::getUserOptions(Molecule* mol, size_t& numKPoints,
                                          QString& kPointInfo,
+                                         bool& displayYaehmopInput,
                                          bool& displayBandData, bool& limitY,
                                          double& minY, double& maxY,
                                          bool& plotFermi, double& fermi,
                                          bool& zeroFermi,
                                          unsigned short& numDimensions)
   {
     m_ui->spin_numKPoints->setValue(numKPoints);
+    m_ui->cb_displayYaehmopInput->setChecked(displayYaehmopInput);
     m_ui->cb_displayBandData->setChecked(displayBandData);
     m_ui->cb_limitY->setChecked(limitY);
     m_ui->spin_minY->setValue(minY);
@@ -97,6 +99,7 @@ namespace Avogadro {
     numKPoints = numKPointsVal;
     kPointInfo = text;
     displayBandData = m_ui->cb_displayBandData->isChecked();
+    displayYaehmopInput = m_ui->cb_displayYaehmopInput->isChecked();
     limitY = m_ui->cb_limitY->isChecked();
     minY = m_ui->spin_minY->value();
     maxY = m_ui->spin_maxY->value();

diff --git a/libavogadro/src/extensions/yaehmop/yaehmopbanddialog.h b/libavogadro/src/extensions/yaehmop/yaehmopbanddialog.h
@@ -64,7 +64,8 @@ class YaehmopBandDialog : public QDialog
   // If the user checks the box to display band data, displayBandData
   // will be set to be true
   bool getUserOptions(Molecule* mol, size_t& numKPoints,
-                      QString& kPointInfo, bool& displayBandData,
+                      QString& kPointInfo, bool& displayYaehmopInput,
+                      bool& displayBandData,
                       bool& limitY, double& minY, double& maxY, bool& plotFermi,
                       double& fermi, bool& zeroFermi,
                       unsigned short& numDimensions);

diff --git a/libavogadro/src/extensions/yaehmop/yaehmopbanddialog.ui b/libavogadro/src/extensions/yaehmop/yaehmopbanddialog.ui
@@ -7,7 +7,7 @@
     <x>0</x>
     <y>0</y>
     <width>599</width>
-    <height>368</height>
+    <height>393</height>
    </rect>
   </property>
   <property name="windowTitle">
@@ -224,11 +224,19 @@ p, li { white-space: pre-wrap; }
      </property>
     </widget>
    </item>
+   <item row="3" column="2">
+    <widget class="QCheckBox" name="cb_displayYaehmopInput">
+     <property name="text">
+      <string>Display Yaehmop Input?</string>
+     </property>
+    </widget>
+   </item>
   </layout>
  </widget>
  <tabstops>
   <tabstop>spin_numKPoints</tabstop>
   <tabstop>edit_specialKPoints</tabstop>
+  <tabstop>cb_displayYaehmopInput</tabstop>
   <tabstop>cb_displayBandData</tabstop>
   <tabstop>cb_limitY</tabstop>
   <tabstop>spin_minY</tabstop>

diff --git a/libavogadro/src/extensions/yaehmop/yaehmopcoopdialog.cpp b/libavogadro/src/extensions/yaehmop/yaehmopcoopdialog.cpp
@@ -48,6 +48,7 @@ namespace Avogadro {
                                                  size_t& numKPoints,
                                                  QString& kPoints,
                                                  QString& coops,
+                                                 bool& displayYaehmopInput,
                                                  bool& displayData,
                                                  bool& useSmoothing,
                                                  double& stepE,
@@ -62,6 +63,7 @@ namespace Avogadro {
     m_ui->spin_numValElectrons->setValue(numValElectrons);
     m_ui->edit_kpoints->setText(kPoints);
     m_ui->edit_coops->setText(coops);
+    m_ui->cb_displayYaehmopInput->setChecked(displayYaehmopInput);
     m_ui->cb_displayData->setChecked(displayData);
     m_ui->cb_useSmoothing->setChecked(useSmoothing);
     m_ui->spin_energyStep->setValue(stepE);
@@ -242,6 +244,7 @@ namespace Avogadro {
     numKPoints = numKPointsVal;
     kPoints = lines.join("\n");
     coops = coopList.join("\n");
+    displayYaehmopInput = m_ui->cb_displayYaehmopInput->isChecked();
     displayData = m_ui->cb_displayData->isChecked();
     useSmoothing = m_ui->cb_useSmoothing->isChecked();
     if (useSmoothing) {

diff --git a/libavogadro/src/extensions/yaehmop/yaehmopcoopdialog.h b/libavogadro/src/extensions/yaehmop/yaehmopcoopdialog.h
@@ -75,7 +75,7 @@ class YaehmopCOOPDialog : public QDialog
   bool getUserOptions(YaehmopExtension* yext,
                       size_t& numValElectrons, size_t& numKPoints,
                       QString& kPoints, QString& projections,
-                      bool& displayData,
+                      bool& displayYaehmopInput, bool& displayData,
                       bool& useSmoothing, double& stepE,
                       double& broadening, bool& limitY,
                       double& minY, double& maxY, bool& zeroFermi,

diff --git a/libavogadro/src/extensions/yaehmop/yaehmopcoopdialog.ui b/libavogadro/src/extensions/yaehmop/yaehmopcoopdialog.ui
@@ -7,14 +7,14 @@
     <x>0</x>
     <y>0</y>
     <width>566</width>
-    <height>559</height>
+    <height>568</height>
    </rect>
   </property>
   <property name="windowTitle">
    <string>Yaehmop Crystal COOP</string>
   </property>
   <layout class="QGridLayout" name="gridLayout">
-   <item row="18" column="2">
+   <item row="19" column="2">
     <widget class="QLabel" name="label_6">
      <property name="toolTip">
       <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;The number of periodic dimensions.&lt;/p&gt;&lt;p&gt;&lt;br/&gt;&lt;/p&gt;&lt;p&gt;If this is set to 1, the material will be periodic only along the A vector of the crystal.&lt;/p&gt;&lt;p&gt;&lt;br/&gt;&lt;/p&gt;&lt;p&gt;If this is set to 2, the material will be periodic along both the A and B vectors of the crystal.&lt;/p&gt;&lt;p&gt;&lt;br/&gt;&lt;/p&gt;&lt;p&gt;If this is set to 3, the material will be periodic along the A, B, and C vectors of the crystal.&lt;/p&gt;&lt;p&gt;&lt;br/&gt;&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
@@ -27,7 +27,7 @@
      </property>
     </widget>
    </item>
-   <item row="18" column="3">
+   <item row="19" column="3">
     <widget class="QSpinBox" name="spin_numDim">
      <property name="toolTip">
       <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;The number of periodic dimensions.&lt;/p&gt;&lt;p&gt;&lt;br/&gt;&lt;/p&gt;&lt;p&gt;If this is set to 1, the material will be periodic only along the A vector of the crystal.&lt;/p&gt;&lt;p&gt;&lt;br/&gt;&lt;/p&gt;&lt;p&gt;If this is set to 2, the material will be periodic along both the A and B vectors of the crystal.&lt;/p&gt;&lt;p&gt;&lt;br/&gt;&lt;/p&gt;&lt;p&gt;If this is set to 3, the material will be periodic along the A, B, and C vectors of the crystal.&lt;/p&gt;&lt;p&gt;&lt;br/&gt;&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
@@ -60,7 +60,7 @@
      </property>
     </widget>
    </item>
-   <item row="9" column="2" colspan="2">
+   <item row="10" column="2" colspan="2">
     <widget class="QCheckBox" name="cb_displayData">
      <property name="toolTip">
       <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Whether or not to display the density of states data in a&lt;/p&gt;&lt;p&gt;pop-up box after the calculation finishes.&lt;/p&gt;&lt;p&gt;&lt;br/&gt;&lt;/p&gt;&lt;p&gt;Data may be copied and pasted into a separate file.&lt;/p&gt;&lt;p&gt;Default: off&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
@@ -98,16 +98,6 @@ p, li { white-space: pre-wrap; }
      </property>
     </widget>
    </item>
-   <item row="9" column="0" colspan="2">
-    <widget class="QPushButton" name="push_viewOrbitalNumbers">
-     <property name="toolTip">
-      <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Display the numberings for the different orbitals in this system.&lt;/p&gt;&lt;p&gt;&lt;br/&gt;&lt;/p&gt;&lt;p&gt;Warning: if you set a parameters file to be one that includes unoccupied orbitals, these orbital numberings may be off, and you may need to number them manually.&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
-     </property>
-     <property name="text">
-      <string>View Orbital Numbers...</string>
-     </property>
-    </widget>
-   </item>
    <item row="0" column="0" colspan="2">
     <widget class="QLabel" name="label">
      <property name="layoutDirection">
@@ -131,7 +121,7 @@ p, li { white-space: pre-wrap; }
      </property>
     </widget>
    </item>
-   <item row="12" column="2" colspan="2">
+   <item row="13" column="2" colspan="2">
     <widget class="QDoubleSpinBox" name="spin_energyStep">
      <property name="toolTip">
       <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;The energy step size for Gaussian smoothing. &lt;/p&gt;&lt;p&gt;Default: 0.1&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
@@ -191,7 +181,7 @@ p, li { white-space: pre-wrap; }
      </property>
     </widget>
    </item>
-   <item row="12" column="0" colspan="2">
+   <item row="13" column="0" colspan="2">
     <widget class="QLabel" name="label_3">
      <property name="text">
       <string>Energy step size:</string>
@@ -201,7 +191,7 @@ p, li { white-space: pre-wrap; }
      </property>
     </widget>
    </item>
-   <item row="10" column="2" colspan="2">
+   <item row="11" column="2" colspan="2">
     <widget class="QCheckBox" name="cb_useSmoothing">
      <property name="toolTip">
       <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Whether or not to use Gaussian smoothing to smooth the data.&lt;/p&gt;&lt;p&gt;&lt;br/&gt;&lt;/p&gt;&lt;p&gt;Smoothing is typically performed for density of states data.&lt;/p&gt;&lt;p&gt;Default: on&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
@@ -214,7 +204,7 @@ p, li { white-space: pre-wrap; }
      </property>
     </widget>
    </item>
-   <item row="13" column="2" colspan="2">
+   <item row="14" column="2" colspan="2">
     <widget class="QDoubleSpinBox" name="spin_broadening">
      <property name="toolTip">
       <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Gaussian broadening for Gaussian smoothing. The Gaussian broadening is the standard deviation.&lt;/p&gt;&lt;p&gt;Default: 0.1&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
@@ -239,7 +229,7 @@ p, li { white-space: pre-wrap; }
      </property>
     </widget>
    </item>
-   <item row="13" column="0" colspan="2">
+   <item row="14" column="0" colspan="2">
     <widget class="QLabel" name="label_4">
      <property name="text">
       <string>Gaussian broadening:</string>
@@ -249,7 +239,7 @@ p, li { white-space: pre-wrap; }
      </property>
     </widget>
    </item>
-   <item row="14" column="2" colspan="2">
+   <item row="15" column="2" colspan="2">
     <widget class="QCheckBox" name="cb_limitY">
      <property name="toolTip">
       <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Limit the y-range?&lt;/p&gt;&lt;p&gt;&lt;br/&gt;&lt;/p&gt;&lt;p&gt;Default: off&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
@@ -259,7 +249,7 @@ p, li { white-space: pre-wrap; }
      </property>
     </widget>
    </item>
-   <item row="17" column="2" colspan="2">
+   <item row="18" column="2" colspan="2">
     <widget class="QDoubleSpinBox" name="spin_maxY">
      <property name="enabled">
       <bool>false</bool>
@@ -281,7 +271,7 @@ p, li { white-space: pre-wrap; }
      </property>
     </widget>
    </item>
-   <item row="17" column="0" colspan="2">
+   <item row="18" column="0" colspan="2">
     <widget class="QDoubleSpinBox" name="spin_minY">
      <property name="enabled">
       <bool>false</bool>
@@ -303,7 +293,7 @@ p, li { white-space: pre-wrap; }
      </property>
     </widget>
    </item>
-   <item row="19" column="0" colspan="4">
+   <item row="20" column="0" colspan="4">
     <widget class="QDialogButtonBox" name="buttonBox">
      <property name="orientation">
       <enum>Qt::Horizontal</enum>
@@ -313,6 +303,23 @@ p, li { white-space: pre-wrap; }
      </property>
     </widget>
    </item>
+   <item row="9" column="2">
+    <widget class="QCheckBox" name="cb_displayYaehmopInput">
+     <property name="text">
+      <string>Display Yaehmop Input?</string>
+     </property>
+    </widget>
+   </item>
+   <item row="9" column="0" colspan="2">
+    <widget class="QPushButton" name="push_viewOrbitalNumbers">
+     <property name="toolTip">
+      <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Display the numberings for the different orbitals in this system.&lt;/p&gt;&lt;p&gt;&lt;br/&gt;&lt;/p&gt;&lt;p&gt;Warning: if you set a parameters file to be one that includes unoccupied orbitals, these orbital numberings may be off, and you may need to number them manually.&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
+     </property>
+     <property name="text">
+      <string>View Orbital Numbers...</string>
+     </property>
+    </widget>
+   </item>
   </layout>
  </widget>
  <tabstops>
@@ -322,6 +329,7 @@ p, li { white-space: pre-wrap; }
   <tabstop>push_viewAtomNumbers</tabstop>
   <tabstop>cb_zeroFermi</tabstop>
   <tabstop>push_viewOrbitalNumbers</tabstop>
+  <tabstop>cb_displayYaehmopInput</tabstop>
   <tabstop>cb_displayData</tabstop>
   <tabstop>cb_useSmoothing</tabstop>
   <tabstop>spin_energyStep</tabstop>