Add support for transformation pull coordinates

[alexxy/gromacs.git] / src / gromacs / mdtypes / pull_params.h

diff --git a/src/gromacs/mdtypes/pull_params.h b/src/gromacs/mdtypes/pull_params.h
index 8e623df1bc1a0d0a84dbff82211e5180e6375549..095b2484ac34dd45b881af7542f22537bb7b32ae 100644 (file)
--- a/src/gromacs/mdtypes/pull_params.h
+++ b/src/gromacs/mdtypes/pull_params.h
@@ -80,6 +80,10 @@ struct t_pull_coord
     std::string externalPotentialProvider;
     //! The pull geometry
     PullGroupGeometry eGeom = PullGroupGeometry::Distance;
+    //! Mathematical expression evaluated by the pull code for transformation coordinates.
+    std::string expression;
+    //! The finite difference to use in numerical derivation of mathematical expressions
+    double dx = 1e-9;
     //! The number of groups, depends on eGeom
     int ngroup = 0;
     /*! \brief The pull groups: