refactor: Procedures are now just Generators (#1946)

CMakeLists.txt

@@ -291,8 +291,7 @@ set(BASIC_LINK_LIBS
     import
     neta
     analyser
-    procedure
-    procedureNodes
+    generator
     keywords
     expression
     items

src/CMakeLists.txt

@@ -4,13 +4,13 @@ add_subdirectory(classes)
 add_subdirectory(data)
 add_subdirectory(expression)
 add_subdirectory(items)
+add_subdirectory(generator)
 add_subdirectory(kernels)
 add_subdirectory(keywords)
 add_subdirectory(io)
 add_subdirectory(main)
 add_subdirectory(math)
 add_subdirectory(module)
-add_subdirectory(procedure)
 add_subdirectory(neta)
 
 if(GUI)

src/classes/configuration.cpp

@@ -55,23 +55,23 @@ std::string_view Configuration::name() const { return name_; }
 std::string_view Configuration::niceName() const { return niceName_; }
 
 // Return the current generator
-Procedure &Configuration::generator() { return generator_; }
+Generator &Configuration::generator() { return generator_; }
 
-// Create the Configuration according to its generator Procedure
-bool Configuration::generate(const ProcedureContext &procedureContext)
+// Create the Configuration according to its generator
+bool Configuration::generate(const GeneratorContext &generatorContext)
 {
     // Empty the current contents
     empty();
 
     // Generate the contents
     Messenger::print("\nExecuting generator procedure for Configuration '{}'...\n\n", niceName());
-    auto result = generator_.execute({procedureContext, this});
+    auto result = generator_.execute({generatorContext, this});
     if (!result)
         return Messenger::error("Failed to generate Configuration '{}'.\n", niceName());
     Messenger::print("\n");
 
     // Set-up Cells for the Box
-    cells_.generate(box_.get(), requestedCellDivisionLength_, procedureContext.potentialMap().range());
+    cells_.generate(box_.get(), requestedCellDivisionLength_, generatorContext.potentialMap().range());
 
     // Make sure all objects know about each other
     updateObjectRelationships();
@@ -92,15 +92,15 @@ bool Configuration::generate(const ProcedureContext &procedureContext)
 }
 
 // Initialise (generate or load) the basic contents of the Configuration
-bool Configuration::initialiseContent(const ProcedureContext &procedureContext)
+bool Configuration::initialiseContent(const GeneratorContext &generatorContext)
 {
     // Clear existing content
     empty();
 
     appliedSizeFactor_ = std::nullopt;
 
-    // Run the generator Procedure
-    if (!generate(procedureContext))
+    // Run the generator Generator
+    if (!generate(generatorContext))
         return false;
 
     updateAtomLocations(true);
@@ -110,10 +110,10 @@ bool Configuration::initialiseContent(const ProcedureContext &procedureContext)
         return false;
 
     // Create cell array
-    updateCells(procedureContext.potentialMap().range());
+    updateCells(generatorContext.potentialMap().range());
 
     // Apply size factor scaling if required
-    applySizeFactor(procedureContext.processPool(), procedureContext.potentialMap());
+    applySizeFactor(generatorContext.processPool(), generatorContext.potentialMap());
 
     return true;
 }

src/classes/configuration.h

@@ -11,14 +11,14 @@
 #include "classes/cellArray.h"
 #include "classes/molecule.h"
 #include "classes/siteStack.h"
+#include "generator/generator.h"
 #include "io/import/coordinates.h"
 #include "items/list.h"
 #include "kernels/potentials/base.h"
 #include "math/data1D.h"
 #include "math/histogram1D.h"
 #include "math/interpolator.h"
 #include "module/layer.h"
-#include "procedure/procedure.h"
 #include "templates/vector3.h"
 #include <deque>
 #include <map>
@@ -51,10 +51,10 @@ class Configuration : public Serialisable<const CoreData &>
     std::string name_;
     // Nice name (generated from name_) used for output files
     std::string niceName_;
-    // Procedure to generate the Configuration
-    Procedure generator_;
-    static constexpr double defaultTemperature_ = 300.0;
+    // Generator for the Configuration
+    Generator generator_;
     // Temperature of this configuration (K)
+    static constexpr double defaultTemperature_ = 300.0;
     double temperature_{defaultTemperature_};
 
     public:
@@ -64,12 +64,12 @@ class Configuration : public Serialisable<const CoreData &>
     std::string_view name() const;
     // Return nice name of the Configuration
     std::string_view niceName() const;
-    // Return the current generator
-    Procedure &generator();
-    // Create the Configuration according to its generator Procedure
-    bool generate(const ProcedureContext &procedureContext);
+    // Return the generator for the Configuration
+    Generator &generator();
+    // Create the Configuration according to its generator
+    bool generate(const GeneratorContext &generatorContext);
     // Initialise (generate or load) the basic contents of the Configuration
-    bool initialiseContent(const ProcedureContext &procedureContext);
+    bool initialiseContent(const GeneratorContext &generatorContext);
     // Set configuration temperature
     void setTemperature(double t);
     // Return configuration temperature

src/procedure/nodes/CMakeLists.txt → src/generator/CMakeLists.txt

@@ -1,68 +1,71 @@
 add_library(
-  procedureNodes
+  generator
   add.cpp
-  addPair.cpp
-  box.cpp
-  context.cpp
-  coordinateSets.cpp
-  copy.cpp
-  customRegion.cpp
-  cylindricalGlobalPotential.cpp
-  cylindricalRegion.cpp
-  generalRegion.cpp
-  importCoordinates.cpp
-  iterateSelection.cpp
-  node.cpp
-  parameters.cpp
-  pick.cpp
-  pickBase.cpp
-  pickProximity.cpp
-  pickRegion.cpp
-  regionBase.cpp
-  regionalGlobalPotential.cpp
-  registry.cpp
-  remove.cpp
-  restraintPotential.cpp
-  rotateFragment.cpp
-  runLayer.cpp
-  select.cpp
-  sequence.cpp
-  sphericalGlobalPotential.cpp
-  sizeFactor.cpp
-  temperature.cpp
-  transmute.cpp
   add.h
+  addPair.cpp
   addPair.h
+  box.cpp
   box.h
+  context.cpp
   context.h
+  coordinateSets.cpp
   coordinateSets.h
+  copy.cpp
   copy.h
+  customRegion.cpp
   customRegion.h
+  cylindricalGlobalPotential.cpp
   cylindricalGlobalPotential.h
+  cylindricalRegion.cpp
   cylindricalRegion.h
+  generalRegion.cpp
   generalRegion.h
+  generator.cpp
+  generator.h
+  importCoordinates.cpp
   importCoordinates.h
+  iterateSelection.cpp
   iterateSelection.h
+  node.cpp
   node.h
+  nodeValue.cpp
+  nodeValue.h
+  parameters.cpp
   parameters.h
-  pick.h
+  pickBase.cpp
   pickBase.h
+  pick.cpp
+  pick.h
+  pickProximity.cpp
   pickProximity.h
+  pickRegion.cpp
   pickRegion.h
-  regionBase.h
+  regionalGlobalPotential.cpp
   regionalGlobalPotential.h
+  regionBase.cpp
+  regionBase.h
+  registry.cpp
   registry.h
+  remove.cpp
   remove.h
+  restraintPotential.cpp
   restraintPotential.h
+  rotateFragment.cpp
   rotateFragment.h
-  runLayer.h
+  select.cpp
   select.h
+  sequence.cpp
   sequence.h
-  sphericalGlobalPotential.h
+  sizeFactor.cpp
   sizeFactor.h
+  sphericalGlobalPotential.cpp
+  sphericalGlobalPotential.h
+  temperature.cpp
   temperature.h
+  transmute.cpp
   transmute.h
 )
 
-target_include_directories(procedureNodes PRIVATE ${PROJECT_SOURCE_DIR}/src)
-target_link_libraries(procedureNodes PRIVATE base)
+target_include_directories(generator PRIVATE ${PROJECT_SOURCE_DIR}/src)
+
+target_link_libraries(generator PRIVATE base)