Implementing trjconv prepareJob and one part of convert

VTX-Molecular-Visualization · Mar 14, 2024 · 3b339ef · 3b339ef
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diff --git a/lib/tool/tools/mdprep/include/tools/mdprep/gromacs/trjconv.hpp b/lib/tool/tools/mdprep/include/tools/mdprep/gromacs/trjconv.hpp
diff --git a/lib/tool/tools/mdprep/src/gromacs/trjconv.cpp b/lib/tool/tools/mdprep/src/gromacs/trjconv.cpp
diff --git a/lib/tool/tools/mdprep/test/data/1ubq_out_solvate/#1ubq.top.1# b/lib/tool/tools/mdprep/test/data/1ubq_out_solvate/#1ubq.top.1#
diff --git a/lib/tool/tools/mdprep/test/data/1ubq_out_solvate/1ubq.gro b/lib/tool/tools/mdprep/test/data/1ubq_out_solvate/1ubq.gro
diff --git a/lib/tool/tools/mdprep/test/data/1ubq_out_solvate/1ubq.top b/lib/tool/tools/mdprep/test/data/1ubq_out_solvate/1ubq.top
diff --git a/lib/tool/tools/mdprep/test/include/mdprep/test/fixture.hpp b/lib/tool/tools/mdprep/test/include/mdprep/test/fixture.hpp
@@ -42,6 +42,14 @@ namespace VTX::test
 
 		inline static const std::vector<std::string> g_fileList { ( g_outputDir / "1ubq.gro" ).string() };
 	};
+	struct Solvate
+	{
+		inline static const fs::path & g_outputDir { VTX::Tool::Mdprep::executableDirectory() / "data"
+													 / "1ubq_out_solvate" };
+
+		inline static const std::vector<std::string> g_fileList { ( g_outputDir / "1ubq.gro" ).string(),
+																  ( g_outputDir / "1ubq.top" ).string() };
+	};
 
 	inline std::vector<const std::string *> getPtrVectFromVect( const std::vector<std::string> & p_ )
 	{

diff --git a/lib/tool/tools/mdprep/test/src/trjconv.cpp b/lib/tool/tools/mdprep/test/src/trjconv.cpp