Merge release-5-0 into master

[alexxy/gromacs.git] / src / gromacs / selection / selelem.cpp

diff --git a/src/gromacs/selection/selelem.cpp b/src/gromacs/selection/selelem.cpp
index c667739d5ec409017bb6299600c1a374351e0185..367737e3389a57a7834b3cb6ff62126ff8276a59 100644 (file)
--- a/src/gromacs/selection/selelem.cpp
+++ b/src/gromacs/selection/selelem.cpp
@@ -39,6 +39,8 @@
  * \author Teemu Murtola <teemu.murtola@gmail.com>
  * \ingroup module_selection
  */
+#include "gmxpre.h"
+
 #include <cstring>
 
 #include "gromacs/selection/indexutil.h"
@@ -375,7 +377,8 @@ void SelectionTreeElement::checkUnsortedAtoms(
     }
 }
 
-void SelectionTreeElement::resolveIndexGroupReference(gmx_ana_indexgrps_t *grps)
+void SelectionTreeElement::resolveIndexGroupReference(
+        gmx_ana_indexgrps_t *grps, int natoms)
 {
     GMX_RELEASE_ASSERT(type == SEL_GROUPREF,
                        "Should only be called for index group reference elements");
@@ -420,6 +423,26 @@ void SelectionTreeElement::resolveIndexGroupReference(gmx_ana_indexgrps_t *grps)
     gmx_ana_index_set(&u.cgrp, foundGroup.isize, foundGroup.index,
                       foundGroup.nalloc_index);
     setName(foundName);
+
+    if (natoms > 0)
+    {
+        checkIndexGroup(natoms);
+    }
+}
+
+void SelectionTreeElement::checkIndexGroup(int natoms)
+{
+    GMX_RELEASE_ASSERT(type == SEL_CONST && v.type == GROUP_VALUE,
+                       "Should only be called for index group elements");
+    if (!gmx_ana_index_check_range(&u.cgrp, natoms))
+    {
+        std::string message = formatString(
+                    "Group '%s' cannot be used in selections, because it "
+                    "contains negative atom indices and/or references atoms "
+                    "not present (largest allowed atom index is %d).",
+                    name().c_str(), natoms);
+        GMX_THROW(InconsistentInputError(message));
+    }
 }
 
 } // namespace gmx