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Implementing editconf prepareJob
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ValentinGuillaume committed Mar 13, 2024
1 parent 3c0874f commit 33583d9
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Showing 12 changed files with 14,369 additions and 1 deletion.
Binary file modified lib/tool/tools/mdprep/include/tools/mdprep/gromacs/editconf.hpp
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Expand Up @@ -41,7 +41,7 @@ namespace VTX::Tool::Mdprep::Gromacs
// taking the first one that matches the required extension.
struct CumulativeOuputFiles
{
std::vector<std::string *> fileStringPtrs;
std::vector<const std::string *> fileStringPtrs;
};

// Execute gromacs with input arguments then check if job issued and error
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Binary file modified lib/tool/tools/mdprep/src/gromacs/editconf.cpp
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Binary file modified lib/tool/tools/mdprep/src/gromacs/pdb2gmx.cpp
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[ prot_sort ]
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