Introduce explicit parameters for gapsys-sc.

[alexxy/gromacs.git] / src / gromacs / fileio / tpxio.cpp

diff --git a/src/gromacs/fileio/tpxio.cpp b/src/gromacs/fileio/tpxio.cpp
index 33e63d4f11b5029b2fb7b6f4dc38fb448af4e6a9..39943911faed17b4f26efa51f05c207ed1b6b601 100644 (file)
--- a/src/gromacs/fileio/tpxio.cpp
+++ b/src/gromacs/fileio/tpxio.cpp
@@ -626,10 +626,16 @@ static void do_fepvals(gmx::ISerializer* serializer, t_lambda* fepvals, int file
     if (file_version >= tpxv_SoftcoreGapsys)
     {
         serializer->doInt(reinterpret_cast<int*>(&fepvals->softcoreFunction));
+        serializer->doReal(&fepvals->scScaleLinpointLJGapsys);
+        serializer->doReal(&fepvals->scScaleLinpointQGapsys);
+        serializer->doReal(&fepvals->scSigmaLJGapsys);
     }
     else
     {
-        fepvals->softcoreFunction = SoftcoreType::Beutler;
+        fepvals->softcoreFunction        = SoftcoreType::Beutler;
+        fepvals->scScaleLinpointLJGapsys = 0.85;
+        fepvals->scScaleLinpointQGapsys  = 0.3;
+        fepvals->scSigmaLJGapsys         = 0.3;
     }
 
     /* handle lambda_neighbors */