Initialize t_inputrec properly

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

diff --git a/src/gromacs/mdtypes/md_enums.h b/src/gromacs/mdtypes/md_enums.h
index 168c0dc5e9a746672347c28ce182ce08a4c35812..a8ab709c5e892f6cd14cceeeb0e1e7504d64d0d8 100644 (file)
--- a/src/gromacs/mdtypes/md_enums.h
+++ b/src/gromacs/mdtypes/md_enums.h
@@ -797,4 +797,29 @@ enum class NbkernelVdwType : int
 //! String corresponding to VdW kernels
 const char* enumValueToString(NbkernelVdwType enumValue);
 
+//! Center of mass motion removal algorithm.
+enum class ComRemovalAlgorithm : int
+{
+    Linear,
+    Angular,
+    No,
+    LinearAccelerationCorrection,
+    Count,
+    Default = Linear
+};
+//! String corresponding to COM removal
+const char* enumValueToString(ComRemovalAlgorithm enumValue);
+
+//! Enumeration that contains all supported periodic boundary setups.
+enum class PbcType : int
+{
+    Xyz     = 0, //!< Periodic boundaries in all dimensions.
+    No      = 1, //!< No periodic boundaries.
+    XY      = 2, //!< Only two dimensions are periodic.
+    Screw   = 3, //!< Screw.
+    Unset   = 4, //!< The type of PBC is not set or invalid.
+    Count   = 5,
+    Default = Xyz
+};
+
 #endif /* GMX_MDTYPES_MD_ENUMS_H */