Save excluded non-bonded interactions in .tpr file

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

diff --git a/src/gromacs/fileio/tpxio.cpp b/src/gromacs/fileio/tpxio.cpp
index 301d07bb576cbaee3cc1be876f4381d70e4bed8d..4266291098ce20370e74817d7b8f17b4f2daf27e 100644 (file)
--- a/src/gromacs/fileio/tpxio.cpp
+++ b/src/gromacs/fileio/tpxio.cpp
@@ -130,7 +130,8 @@ enum tpxv
     tpxv_GenericInternalParameters, /**< Added internal parameters for mdrun modules*/
     tpxv_VSite2FD,                  /**< Added 2FD type virtual site */
     tpxv_AddSizeField, /**< Added field with information about the size of the serialized tpr file in bytes, excluding the header */
-    tpxv_Count         /**< the total number of tpxv versions */
+    tpxv_StoreNonBondedInteractionExclusionGroup, /**< Store the non bonded interaction exclusion group in the topology */
+    tpxv_Count                                    /**< the total number of tpxv versions */
 };
 
 /*! \brief Version number of the file format written to run input
@@ -2590,6 +2591,18 @@ static void do_mtop(gmx::ISerializer* serializer, gmx_mtop_t* mtop, int file_ver
 
     mtop->haveMoleculeIndices = true;
 
+    if (file_version >= tpxv_StoreNonBondedInteractionExclusionGroup)
+    {
+        std::int64_t intermolecularExclusionGroupSize = gmx::ssize(mtop->intermolecularExclusionGroup);
+        serializer->doInt64(&intermolecularExclusionGroupSize);
+        GMX_RELEASE_ASSERT(intermolecularExclusionGroupSize >= 0,
+                           "Number of atoms with excluded intermolecular non-bonded interactions "
+                           "is negative.");
+        mtop->intermolecularExclusionGroup.resize(intermolecularExclusionGroupSize); // no effect when writing
+        serializer->doIntArray(mtop->intermolecularExclusionGroup.data(),
+                               mtop->intermolecularExclusionGroup.size());
+    }
+
     if (serializer->reading())
     {
         close_symtab(&(mtop->symtab));