feat: (#1299) Add CLI option for converting files to TOML (#1741)

Co-authored-by: Tristan Youngs <[email protected]>
disorderedmaterials · Apr 9, 2024 · 8cfdae1 · 8cfdae1
1 parent 3e56c74
commit 8cfdae1
Show file tree

Hide file tree

Showing 3 changed files with 30 additions and 7 deletions.
diff --git a/src/main.cpp b/src/main.cpp
@@ -55,22 +55,37 @@ int main(int args, char **argv)
     }
 
     // Save input file to new output filename and quit?
-    if (options.writeInputFilename())
+    if (options.writeInputFilename() || options.toTomlFile())
     {
-        Messenger::print("Saving input file to '{}'...\n", options.writeInputFilename().value());
+        // This should be options.writeInputFilename().or_else(options.totomlFile.value())
+        // but that will require C++23
+        std::string filename =
+            options.writeInputFilename() ? options.writeInputFilename().value() : options.toTomlFile().value();
+        Messenger::print("Saving input file to '{}'...\n", filename);
         bool result;
         if (dissolve.worldPool().isMaster())
         {
-            result = dissolve.saveInput(options.writeInputFilename().value());
-            if (result)
-                dissolve.worldPool().decideTrue();
+            if (options.writeInputFilename())
+            {
+                result = dissolve.saveInput(options.writeInputFilename().value());
+                if (result)
+                    dissolve.worldPool().decideTrue();
+                else
+                    dissolve.worldPool().decideFalse();
+            }
             else
-                dissolve.worldPool().decideFalse();
+            {
+                auto toml = dissolve.serialise();
+                std::ofstream outfile(options.toTomlFile().value());
+                outfile << toml;
+                outfile.close();
+                result = true;
+            }
         }
         else
             result = dissolve.worldPool().decision();
         if (!result)
-            Messenger::error("Failed to save input file to '{}'.\n", options.writeInputFilename().value());
+            Messenger::error("Failed to save input file to '{}'.\n", filename);
 
         // Reload the written file and continue?
         if (options.writeInputAndReload())

diff --git a/src/main/cli.cpp b/src/main/cli.cpp
@@ -41,6 +41,7 @@ int CLIOptions::parse(const int args, char **argv, bool isGUI, bool isParallel)
         app.add_option("-w,--write-input", writeInputFilename_,
                        "Write out the current simulation input to the file specified and then quit")
             ->group("Input Files");
+        app.add_option("--to-toml", toTomlFile_, "Convert input file into TOML format")->group("Output Files");
         app.add_flag("--reload-after-write", writeInputAndReload_,
                      "Reload the input generated by --write-input and continue instead of quitting")
             ->group("Input Files");
@@ -108,3 +109,6 @@ bool CLIOptions::ignoreRestartFile() const { return ignoreRestartFile_; }
 
 // Return whether to prevent writing of the restart file
 bool CLIOptions::noRestartFile() const { return noRestartFile_; };
+
+// Return output destination for TOML conversion
+std::optional<std::string> CLIOptions::toTomlFile() const { return toTomlFile_; }
diff --git a/src/main/cli.h b/src/main/cli.h
@@ -37,6 +37,8 @@ class CLIOptions
     bool ignoreRestartFile_{false};
     // Whether to prevent writing of the restart file
     bool noRestartFile_{false};
+    // File for TOML conversion
+    std::optional<std::string> toTomlFile_;
 
     public:
     // Parse Result enum
@@ -66,4 +68,6 @@ class CLIOptions
     bool ignoreRestartFile() const;
     // Return whether to prevent writing of the restart file
     bool noRestartFile() const;
+    // Return output destination for TOML conversion
+    std::optional<std::string> toTomlFile() const;
 };