Implementing prepareStructure

VTX-Molecular-Visualization · Mar 23, 2024 · 5a8cc63 · 5a8cc63
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diff --git a/lib/tool/tools/mdprep/include/tools/mdprep/gromacs/genion.hpp b/lib/tool/tools/mdprep/include/tools/mdprep/gromacs/genion.hpp
diff --git a/lib/tool/tools/mdprep/include/tools/mdprep/gromacs/gromacs.hpp b/lib/tool/tools/mdprep/include/tools/mdprep/gromacs/gromacs.hpp
diff --git a/lib/tool/tools/mdprep/include/tools/mdprep/gromacs/pdb2gmx.hpp b/lib/tool/tools/mdprep/include/tools/mdprep/gromacs/pdb2gmx.hpp
diff --git a/lib/tool/tools/mdprep/src/gromacs/genion.cpp b/lib/tool/tools/mdprep/src/gromacs/genion.cpp
diff --git a/lib/tool/tools/mdprep/src/gromacs/gromacs.cpp b/lib/tool/tools/mdprep/src/gromacs/gromacs.cpp
diff --git a/lib/tool/tools/mdprep/src/gromacs/job.cpp b/lib/tool/tools/mdprep/src/gromacs/job.cpp
@@ -106,6 +106,7 @@ namespace VTX::Tool::Mdprep::Gromacs
 
 	void submitGromacsJob( const fs::path & p_gmxExe, GromacsJobData & p_args )
 	{
+		auto		tmp = qgetenv( "GMXLIB" );
 		QString		pgm { p_gmxExe.string().data() };
 		QStringList qtArgs;
 		for ( auto & arg : p_args.arguments )

diff --git a/lib/tool/tools/mdprep/src/gromacs/pdb2gmx.cpp b/lib/tool/tools/mdprep/src/gromacs/pdb2gmx.cpp
diff --git a/lib/tool/tools/mdprep/src/gromacs/solvate.cpp b/lib/tool/tools/mdprep/src/gromacs/solvate.cpp
diff --git a/lib/tool/tools/mdprep/test/src/genion.cpp b/lib/tool/tools/mdprep/test/src/genion.cpp
diff --git a/lib/tool/tools/mdprep/test/src/gromacs.cpp b/lib/tool/tools/mdprep/test/src/gromacs.cpp
diff --git a/lib/tool/tools/mdprep/test/src/pdb2gmx.cpp b/lib/tool/tools/mdprep/test/src/pdb2gmx.cpp
diff --git a/lib/tool/tools/mdprep/test/src/solvate.cpp b/lib/tool/tools/mdprep/test/src/solvate.cpp