feat: TemperatureSchedule module (#1892)

src/gui/main.qrc

@@ -92,6 +92,7 @@
     <file>icons/modules/NeutronSQ.svg</file>
     <file>icons/modules/GeometryOptimisation.svg</file>
     <file>icons/modules/Compare.svg</file>
+    <file>icons/modules/TemperatureSchedule.svg</file>
   </qresource>
   <qresource prefix="general">
     <file>icons/ff.svg</file>

src/module/module.cpp

@@ -48,6 +48,7 @@ EnumOptions<ModuleTypes::ModuleType> moduleTypes_("ModuleType", {{ModuleTypes::A
                                                                  {ModuleTypes::SDF, "SDF"},
                                                                  {ModuleTypes::SiteRDF, "SiteRDF"},
                                                                  {ModuleTypes::SQ, "SQ"},
+                                                                 {ModuleTypes::TemperatureSchedule, "TemperatureSchedule"},
                                                                  {ModuleTypes::Test, "Test"},
                                                                  {ModuleTypes::XRaySQ, "XRaySQ"}});
 

src/module/types.h

@@ -45,6 +45,7 @@ enum ModuleType
     SiteRDF,
     Skeleton,
     SQ,
+    TemperatureSchedule,
     Test,
     XRaySQ
 };

src/modules/energy/process.cpp

@@ -35,7 +35,7 @@ Module::ExecutionResult EnergyModule::process(ModuleContext &moduleContext)
 
     // Print parameter summary
     if (test_)
-        Messenger::print("Energy: Production energies will be tested against analytical equivaltnes.\n");
+        Messenger::print("Energy: Production energies will be tested against analytical equivalents.\n");
 
     Messenger::print("\n");
 

src/modules/registry.cpp

@@ -35,6 +35,7 @@
 #include "modules/sdf/sdf.h"
 #include "modules/siteRDF/siteRDF.h"
 #include "modules/sq/sq.h"
+#include "modules/temperatureSchedule/temperatureSchedule.h"
 #include "modules/test/test.h"
 #include "modules/xRaySQ/xRaySQ.h"
 
@@ -88,6 +89,8 @@ ModuleRegistry::ModuleRegistry()
     registerProducer<SDFModule>(ModuleTypes::SDF, "Calculate spatial density functions around oriented sites", "Analysis");
     registerProducer<SiteRDFModule>(ModuleTypes::SiteRDF, "Calculate radial distribution functions between sites", "Analysis");
     registerProducer<SQModule>(ModuleTypes::SQ, "Transform g(r) into unweighted S(Q)", "Correlation Functions");
+    registerProducer<TemperatureScheduleModule>(ModuleTypes::TemperatureSchedule,
+                                                "Adjust the temperature of a configuration during a simulation", "Evolution");
     registerProducer<TestModule>(ModuleTypes::Test, "Development Module");
     registerProducer<XRaySQModule>(ModuleTypes::XRaySQ, "Calculate x-ray-weighted S(Q)", "Correlation Functions");
 }

src/modules/temperatureSchedule/CMakeLists.txt

@@ -0,0 +1 @@
+dissolve_add_module(temperatureSchedule.h temperatureSchedule)

src/modules/temperatureSchedule/process.cpp

@@ -0,0 +1,32 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "classes/configuration.h"
+#include "modules/temperatureSchedule/temperatureSchedule.h"
+
+// Run main processing
+Module::ExecutionResult TemperatureScheduleModule::process(ModuleContext &moduleContext)
+{
+    // Check for zero Configuration targets
+    if (!targetConfiguration_)
+    {
+        Messenger::error("No configuration target set for module '{}'.\n", name());
+        return ExecutionResult::Failed;
+    }
+
+    // Get the current configuration temperature
+    auto currentT = targetConfiguration_->temperature();
+
+    // Get difference with tergat temperature
+    auto diffT = targetTemperature_ - currentT;
+
+    // Get move amount
+    auto deltaT = DissolveMath::sgn(diffT) * std::min(fabs(diffT), rate_);
+
+    Messenger::print("Difference between current and target temperatures is {} K.\n", fabs(diffT));
+    Messenger::print("New temperature will be {} K (rate max = {} K / iteration).\n", currentT + deltaT, rate_);
+
+    targetConfiguration_->setTemperature(currentT + deltaT);
+
+    return ExecutionResult::Success;
+}

src/modules/temperatureSchedule/temperatureSchedule.cpp

@@ -0,0 +1,17 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "modules/temperatureSchedule/temperatureSchedule.h"
+#include "keywords/configuration.h"
+#include "keywords/double.h"
+
+TemperatureScheduleModule::TemperatureScheduleModule() : Module(ModuleTypes::TemperatureSchedule)
+{
+    keywords_.addTarget<ConfigurationKeyword>("Configuration", "Set target configuration for the module", targetConfiguration_);
+
+    keywords_.setOrganisation("Options", "Schedule", "Control rate of temperature change on the target configuration.");
+    keywords_.add<DoubleKeyword>("TargetTemperature", "Target temperature, in Kelvin, to move towards", targetTemperature_,
+                                 0.0);
+    keywords_.add<DoubleKeyword>(
+        "Rate", "Rate of temperature change, in Kelvin per iteration, to move towards target temperature", rate_, 0.0);
+}

src/modules/temperatureSchedule/temperatureSchedule.h

@@ -0,0 +1,32 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#pragma once
+
+#include "module/module.h"
+
+// TemperatureSchedule Module
+class TemperatureScheduleModule : public Module
+{
+    public:
+    TemperatureScheduleModule();
+    ~TemperatureScheduleModule() override = default;
+
+    /*
+     * Definition
+     */
+    private:
+    // Target configuration
+    Configuration *targetConfiguration_{nullptr};
+    // Target temperature
+    double targetTemperature_{300.0};
+    // Rate of change, Kelvin per iteration
+    double rate_{1.0};
+
+    /*
+     * Processing
+     */
+    private:
+    // Run main processing
+    Module::ExecutionResult process(ModuleContext &moduleContext) override;
+};

web/docs/userguide/modules/evolution/temperatureschedule/_index.md

@@ -0,0 +1,23 @@
+---
+title: TemperatureSchedule (Module)
+linkTitle: TemperatureSchedule
+description: Control the temperature of a configuration
+---
+
+## Overview
+
+The `TemperatureSchedule` module gives the ability to control the temperature of a configuration, adjusting its towards some target temperature at a predefined maximum rate per iteration of the module.
+
+### Targets
+
+|Keyword|Arguments|Default|Description|
+|:------|:--:|:-----:|-----------|
+|`Configuration`|`Configuration`|--|{{< required-label >}}Target configuration on which to operate.|
+
+### Schedule
+
+|Keyword|Arguments|Default|Description|
+|:------|:--:|:-----:|-----------|
+|`Rate`|`double`|`1.0`|Maximal absolute change to add or subtract from the configuration's current temperature each time the module runs in order to move it towards the target temperature. If the difference between the target and current temperatures is less than the defined rate, the configuration temperature is set to the target temperature.|
+|`TargetTemperature`|`double`|`300.0`|Target temperature for the configuration.|
+