Info class to name and generate the densityfitting module

Similar to the trajectoryanalysismodules, use an info class to name and
generate the densityfitting module.

Naming of related mdp options based on the module name.

Change-Id: Iaaffb28bba3633421040f3f9bf5eb6463398f731

diff --git a/src/gromacs/applied_forces/densityfitting.cpp b/src/gromacs/applied_forces/densityfitting.cpp
index 8a4825ff3e9f46653140f53b37b08f2441d7773a..b18486d714f8275fa32e36bfc00d2cdc21ae2ed0 100644 (file)
--- a/src/gromacs/applied_forces/densityfitting.cpp
+++ b/src/gromacs/applied_forces/densityfitting.cpp
@@ -84,7 +84,7 @@ class DensityFittingOptions : public IMdpOptionProvider
          */
         void buildMdpOutput(KeyValueTreeObjectBuilder *builder) const override
         {
-            builder->addValue<bool>(inputSectionName_ + "-" + c_activeTag_,
+            builder->addValue<bool>(DensityFittingModuleInfo::name_ + "-" + c_activeTag_,
                                     active_);
         }
 
@@ -93,7 +93,7 @@ class DensityFittingOptions : public IMdpOptionProvider
          */
         void initMdpOptions(IOptionsContainerWithSections *options) override
         {
-            auto section = options->addSection(OptionSection(inputSectionName_.c_str()));
+            auto section = options->addSection(OptionSection(DensityFittingModuleInfo::name_.c_str()));
             section.addOption(
                     BooleanOption(c_activeTag_.c_str()).store(&active_));
         }
@@ -114,7 +114,6 @@ class DensityFittingOptions : public IMdpOptionProvider
 
     private:
         //! The name of the density-fitting module
-        const std::string     inputSectionName_ = "density-guided-simulation";
 
         const std::string     c_activeTag_             = "active";
         bool                  active_                  = false;
@@ -166,9 +165,11 @@ class DensityFitting final : public IMDModule,
 
 }   // namespace
 
-std::unique_ptr<IMDModule> createDensityFittingModule()
+std::unique_ptr<IMDModule> DensityFittingModuleInfo::create()
 {
     return std::unique_ptr<IMDModule>(new DensityFitting());
 }
 
+const std::string DensityFittingModuleInfo::name_ = "density-guided-simulation";
+
 } // namespace gmx

diff --git a/src/gromacs/applied_forces/densityfitting.h b/src/gromacs/applied_forces/densityfitting.h
index 9360dfc042abbf93b358838e63d78284fb498fa2..5be641f3157098ca0382cc6c15fdbb685854dc3a 100644 (file)
--- a/src/gromacs/applied_forces/densityfitting.h
+++ b/src/gromacs/applied_forces/densityfitting.h
@@ -36,19 +36,29 @@
 #define GMX_APPLIED_FORCES_DENSITYFITTING_H
 
 #include <memory>
+#include <string>
 
 namespace gmx
 {
 
 class IMDModule;
 
-/*! \brief
- * Creates a module for applying forces to fit a given density.
+/*! \libinternal \brief Information about the density fitting module.
  *
- * Fitting an all-atom structure into an experimental cryo-EM density map is a
- * typical application.
+ * Provides name and method to create a density fitting module.
  */
-std::unique_ptr<IMDModule> createDensityFittingModule();
+struct DensityFittingModuleInfo
+{
+    /*! \brief
+     * Creates a module for applying forces to fit a given density.
+     *
+     * Fitting an all-atom structure into an experimental cryo-EM density map is a
+     * typical application.
+     */
+    static std::unique_ptr<IMDModule> create();
+    //! The name of the module
+    static const std::string          name_;
+};
 
 } // namespace gmx
 

diff --git a/src/gromacs/applied_forces/tests/densityfitting.cpp b/src/gromacs/applied_forces/tests/densityfitting.cpp
index 7956f844f0122988fe1c9bde5f2deeacd6c8c126..0791ca8aad6005e25942d109f4f9c09510d82c45 100644 (file)
--- a/src/gromacs/applied_forces/tests/densityfitting.cpp
+++ b/src/gromacs/applied_forces/tests/densityfitting.cpp
@@ -73,7 +73,7 @@ namespace
 
 TEST(DensityFittingTest, Options)
 {
-    auto densityFittingModule(gmx::createDensityFittingModule());
+    auto densityFittingModule(gmx::DensityFittingModuleInfo::create());
 
     // Prepare MDP inputs
     gmx::KeyValueTreeBuilder mdpValueBuilder;