Fixed the mis-fix

Wrong variable being used was the issue instead of increase by one.

diff --git a/docs/release-notes/2020/2020.4.rst b/docs/release-notes/2020/2020.4.rst
index 6595f3bada3ead6811a1120488da668c7dde1232..7622c071a246e23e8dd044c4eb6f857dd8d97ae5 100644 (file)
--- a/docs/release-notes/2020/2020.4.rst
+++ b/docs/release-notes/2020/2020.4.rst
@@ -25,6 +25,14 @@ Fixes that affect portability
 Miscellaneous
 ^^^^^^^^^^^^^
 
+Fixes the unexpected change in molecule indexing in output after simulation
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+Molecule indices of repeat molecules are now again numbered consecutively as
+expected (instead of all `1`).
+
+:issue:`3575`
+
 Fix ``INTERFACE_INCLUDE_DIRECTORIES`` for ``libgromacs`` CMake target
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 

diff --git a/src/gromacs/topology/mtop_util.cpp b/src/gromacs/topology/mtop_util.cpp
index cead4301b7ef965c8554de007094ab4e5a4bfc4e..e41d9586d50136eafe2d3460546065e2c21f353b 100644 (file)
--- a/src/gromacs/topology/mtop_util.cpp
+++ b/src/gromacs/topology/mtop_util.cpp
@@ -210,7 +210,7 @@ AtomIterator& AtomIterator::operator++()
 
     if (localAtomNumber_ >= atoms_->nr)
     {
-        if (atoms_->nres <= mtop_->maxresnr)
+        if (atoms_->nres <= mtop_->maxres_renum)
         {
             /* Single residue molecule, increase the count with one */
             highestResidueNumber_ += atoms_->nres;