Add support for transformation pull coordinates

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / readir.cpp

diff --git a/src/gromacs/gmxpreprocess/readir.cpp b/src/gromacs/gmxpreprocess/readir.cpp
index adba76ef7d5e90266a5fa4acb3fa88eef5f6b993..6b8c64ea3abaff4a4932206e73bd6bb237bb96f2 100644 (file)
--- a/src/gromacs/gmxpreprocess/readir.cpp
+++ b/src/gromacs/gmxpreprocess/readir.cpp
@@ -4551,7 +4551,8 @@ void triple_check(const char* mdparin, t_inputrec* ir, gmx_mtop_t* sys, warninp_
         bWarned = FALSE;
         for (i = 0; i < ir->pull->ncoord && !bWarned; i++)
         {
-            if (ir->pull->coord[i].group[0] == 0 || ir->pull->coord[i].group[1] == 0)
+            if (ir->pull->coord[i].eGeom != PullGroupGeometry::Transformation
+                && (ir->pull->coord[i].group[0] == 0 || ir->pull->coord[i].group[1] == 0))
             {
                 const auto absRef     = haveAbsoluteReference(*ir);
                 const auto havePosres = havePositionRestraints(*sys);