Dump VSITE2FD

A missing case is added to correctly dump VSITE2FD virtual sites. Fix #4845
Colvars · Aug 11, 2023 · 9f77b4e · 9f77b4e
1 parent 0f103a2
commit 9f77b4e
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diff --git a/docs/release-notes/2023/2023.3.rst b/docs/release-notes/2023/2023.3.rst
@@ -19,6 +19,14 @@ Fixes where mdrun could behave incorrectly
 Fixes for ``gmx`` tools
 ^^^^^^^^^^^^^^^^^^^^^^^
 
+Correctly dump VSITE2FD virtual sites
+"""""""""""""""""""""""""""""""""""""
+
+Systems with virtual site VSITE2FD (2 atoms with fixed distance) could previously
+not be handled by ``gmx dump``. Note that this had no effect on simulation.
+
+:issue:`4845`
+
 Fixes that affect portability
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 

diff --git a/src/gromacs/topology/idef.cpp b/src/gromacs/topology/idef.cpp
@@ -339,7 +339,8 @@ void printInteractionParameters(gmx::TextWriter* writer, t_functype ftype, const
             writer->writeLineFormatted("doh=%15.8e, dhh=%15.8e", iparams.settle.doh, iparams.settle.dhh);
             break;
         case F_VSITE1: writer->ensureEmptyLine(); break;
-        case F_VSITE2: writer->writeLineFormatted("a=%15.8e", iparams.vsite.a); break;
+        case F_VSITE2:
+        case F_VSITE2FD: writer->writeLineFormatted("a=%15.8e", iparams.vsite.a); break;
         case F_VSITE3:
         case F_VSITE3FD:
         case F_VSITE3FAD: