feat: Allow setting of temperature through button & update docs (#1855)

disorderedmaterials · Apr 16, 2024 · 2ef3002 · 2ef3002 · github-actions · Apr 16, 2024
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Showing 11 changed files with 26 additions and 14 deletions.
diff --git a/src/gui/configurationTab.cpp b/src/gui/configurationTab.cpp
@@ -10,6 +10,7 @@
 #include "gui/helpers/comboPopulator.h"
 #include "gui/keywordWidgets/producers.h"
 #include "main/dissolve.h"
+#include <QInputDialog>
 #include <QMessageBox>
 
 ConfigurationTab::ConfigurationTab(DissolveWindow *dissolveWindow, Dissolve &dissolve, MainTabsWidget *parent,
@@ -57,6 +58,8 @@ ConfigurationTab::ConfigurationTab(DissolveWindow *dissolveWindow, Dissolve &dis
     ui_.TargetedPotentialsFrame->setHidden(true);
     connect(ui_.ConfigurationButtonGroup, SIGNAL(buttonToggled(QAbstractButton *, bool)), this,
             SLOT(buttonGroupToggled(QAbstractButton *, bool)));
+    connect(ui_.TemperatureToolButton, SIGNAL(clicked(bool)), dissolveWindow_,
+            SLOT(on_ConfigurationAdjustTemperatureAction_triggered(bool)));
 }
 
 /*
@@ -129,14 +132,21 @@ void ConfigurationTab::updateDensityLabel()
     }
 }
 
+void ConfigurationTab::updateTemperatureLabel()
+{
+    if (!configuration_)
+        ui_.TemperatureLabel->setText("N/A");
+    else
+    {
+        ui_.TemperatureLabel->setText(QString::number(configuration_->temperature()).append(QString(" K")));
+    }
+}
+
 // Update controls in tab
 void ConfigurationTab::updateControls()
 {
     Locker refreshLocker(refreshLock_);
 
-    // Temperature
-    ui_.TemperatureLabel->setText(QString::number(configuration_->temperature()).append(QString(" K")));
-
     // Current Box
     const auto *box = configuration_->box();
     ui_.CurrentBoxTypeLabel->setText(QString::fromStdString(std::string(Box::boxTypes().keyword(box->type()))));
@@ -148,6 +158,7 @@ void ConfigurationTab::updateControls()
     boxInfo += QString("<b>&#x3B3;:</b>  %1&#xb0;").arg(box->axisAngles().z);
     ui_.CurrentBoxFrame->setToolTip(boxInfo);
     updateDensityLabel();
+    updateTemperatureLabel();
 
     // Populations
     ui_.AtomPopulationLabel->setText(QString::number(configuration_->nAtoms()));

diff --git a/src/gui/configurationTab.h b/src/gui/configurationTab.h
@@ -71,6 +71,8 @@ class ConfigurationTab : public QWidget, public MainTab
     private:
     // Update density label
     void updateDensityLabel();
+    // Update temperature label
+    void updateTemperatureLabel();
 
     public:
     // Update controls in tab

diff --git a/src/gui/configurationTab.ui b/src/gui/configurationTab.ui
@@ -337,7 +337,7 @@
           <item>
            <widget class="QToolButton" name="TemperatureToolButton">
             <property name="enabled">
-             <bool>false</bool>
+             <bool>true</bool>
             </property>
             <property name="text">
              <string>...</string>

diff --git a/src/procedure/nodes/temperature.cpp b/src/procedure/nodes/temperature.cpp
@@ -29,4 +29,4 @@ bool TemperatureProcedureNode::execute(const ProcedureContext &procedureContext)
     auto *cfg = procedureContext.configuration();
     cfg->setTemperature(temperature_.asDouble());
     return true;
-}
+}
diff --git a/src/procedure/nodes/temperature.h b/src/procedure/nodes/temperature.h
@@ -32,4 +32,4 @@ class TemperatureProcedureNode : public ProcedureNode
     public:
     // Execute node
     bool execute(const ProcedureContext &procedureContext) override;
-};
+};
diff --git a/web/docs/examples/argon/step3.md b/web/docs/examples/argon/step3.md
@@ -45,7 +45,7 @@ In the {{< node "Add" >}} node note how we have referenced the "rho" parameter f
 
 Finally, we need to set the correct temperature for the configuration.
 
-{{< action type="groups">}}Select the {{< node "Temperature" >}} node{{</action>}}
+{{< action type="mouse">}}On the configuration viewer toolbar, click the {{< gui-button icon="temperature" text="Temperature" >}} button{{</action>}}
 {{< action type="edit" text="Set the **Temperature** to 85 K to match that of the experimental measurement" />}}
 
 {{< tip >}}You can recreate a configuration at any time by clicking the {{< gui-button text="Generate" icon="repeat" >}} button, but bear in mind that other quantities calculated by modules may also need to be cleared. Remove all of this data to begin a 'clean' run with the **Clear Module Data** option in the **Simulation** menu.{{< /tip >}}

diff --git a/web/docs/examples/benzene/step2.md b/web/docs/examples/benzene/step2.md
@@ -23,7 +23,6 @@ In anticipation of some bad contacts:
 {{< action type="mouse">}}Drag the {{< node "SizeFactor" >}} node into the **Procedure** section to add it{{< /action >}}
 {{< action type="edit" text="Set the value for the _Size Factor_ to 10.0" />}}
 
-
 Finally, before we move on, we will have to reduce our pair potential range from the default of 15 &#8491; since this is larger than the half the maximum width of our simulation box.
 
 {{< action type="tabs">}} Go to the {{< gui-tab type="ff" text="Forcefield" >}} tab, {{<gui-button text="Pair Potentials">}} section{{< /action >}}

diff --git a/web/docs/examples/cu-btc/step3.md b/web/docs/examples/cu-btc/step3.md
@@ -6,7 +6,7 @@ weight: 1
 
 ### Create a Configuration
 
-When importing the original CIF file a configuration was automatically created, so in this example we're ready to go.  It might be instructive to look at the nodes in the generator, specifcally the {< node "Add" >}} node for the framework species. If you look at its control parameters you will see that the **BoxAction** parameter is `Set`, meaning that the configuration's box is set from that defined in the species.
+When importing the original CIF file a configuration was automatically created, so in this example we're ready to go.  It might be instructive to look at the nodes in the generator, specifcally the {{< node "Add" >}} node for the framework species. If you look at its control parameters you will see that the **BoxAction** parameter is `Set`, meaning that the configuration's box is set from that defined in the species.
 
 ### Set up Layers
 

diff --git a/web/docs/examples/emim-oac/step4.md b/web/docs/examples/emim-oac/step4.md
@@ -23,7 +23,7 @@ We need to adjust our pair potential range which is currently set to 15 &#8491;
 The final thing to do is change the temperature (our experimental data was measured at 323 K) and set a size factor for our box - since we have rings in our cation we need to apply a size factor during the initial equilibration to help prevent occurrences of interlocking rings.
 
 {{< action type="tabs">}}Go to the {{< gui-tab type="configuration" text="Bulk" >}} configuration tab{{< /action >}}
-{{< action type="groups">}}Click the {{< node "Temperature">}} node{{< /action >}}
+{{< action type="mouse">}}On the configuration viewer toolbar, click the {{< gui-button icon="temperature" text="Temperature" >}} button{{</action>}}
 {{< action type="edit" >}}Set the **Temperature** to `323.0`{{< /action >}}
 {{< action type="groups">}}Click the {{< gui-button icon="palette" text="Show Avaliable Nodes">}} button{{< /action >}}
 {{< action type="mouse">}}Drag the {{<node "SizeFactor">}} node into the Node list{{< /action >}}

diff --git a/web/docs/examples/silica/step5.md b/web/docs/examples/silica/step5.md
@@ -7,10 +7,9 @@ type: docs
 To ensure that our silicon and oxygen atoms are well mixed and distributed we're going to "cook" the box at a high temperature to start with.
 
 {{< action type="tabs">}} Go to the {{<gui-tab text="Bulk" type="configuration">}} configuration tab {{</action >}}
-{{< action type="edit">}}Select the {{<node "Temperature">}} node {{</action>}}
+{{< action type="mouse">}}On the configuration viewer toolbar, click the {{< gui-button icon="temperature" text="Temperature" >}} button{{</action>}}
 {{< action type="edit" text="Change the **Temperature** to 2000.0" />}}
 
-
 Now we'll run for 250 steps:
 
 {{< action type="menu" text="Simulation &#8680; Run For..." />}}
@@ -25,8 +24,9 @@ You can open the {{< module "NeutronSQ" >}} module in the _RDF / Neutron S(Q)_ l
 We'll now reset the temperature of the box to 298 K and run a second equilibration.
 
 {{< action type="tabs">}} Go to the {{<gui-tab text="Bulk" type="configuration">}} configuration tab {{</action >}}
-{{< action type="edit">}}Select the {{<node "Temperature">}} node {{</action>}}
+{{< action type="mouse">}}On the configuration viewer toolbar, click the {{< gui-button icon="temperature" text="Temperature" >}} button{{</action>}}
 {{< action type="edit" text="Change the **Temperature** to 298.0" />}}
+
 {{< action type="menu" text="Simulation &#8680; Run For..." />}}
 {{< step >}}Set the number of steps to 250 and click {{< gui-button text="OK" >}}{{< /step >}}
 

diff --git a/web/docs/examples/water/step2.md b/web/docs/examples/water/step2.md
@@ -19,7 +19,7 @@ One thousand water molecules should have a cubic box size of just over 31 &#8491
 
 Before we proceed we'll tweak the temperature of the configuration.
 
-{{< action type="mouse">}}Select the {{<node "Temperature">}} node{{</action>}}
+{{< action type="mouse">}}On the configuration viewer toolbar, click the {{< gui-button icon="temperature" text="Temperature" >}} button{{</action>}}
 {{< action type="edit" text="Set the **Temperature** to 298 K" />}}
 
 {{< cimage src="../waterbox.png" caption="Initial, randomised water box containing 1000 molecules" >}}