Added functionality that allows MdModules to disable PME-only ranks during simulation...

[alexxy/gromacs.git] / src / gromacs / ewald / pme.cpp

diff --git a/src/gromacs/ewald/pme.cpp b/src/gromacs/ewald/pme.cpp
index 0daeb036852dc04eabd935dfaeca852f24fa12f3..4fb2b447dc0f75cd8911c120bf9b9013d9ef7e22 100644 (file)
--- a/src/gromacs/ewald/pme.cpp
+++ b/src/gromacs/ewald/pme.cpp
@@ -4,7 +4,7 @@
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
  * Copyright (c) 2013,2014,2015,2016,2017 The GROMACS development team.
- * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -1788,3 +1788,23 @@ bool gmx_pme_grid_matches(const gmx_pme_t& pme, const ivec grid_size)
 {
     return (pme.nkx == grid_size[XX] && pme.nky == grid_size[YY] && pme.nkz == grid_size[ZZ]);
 }
+
+void gmx::SeparatePmeRanksPermitted::disablePmeRanks(const std::string& reason)
+{
+    permitSeparatePmeRanks_ = false;
+
+    if (!reason.empty())
+    {
+        reasons_.push_back(reason);
+    }
+}
+
+bool gmx::SeparatePmeRanksPermitted::permitSeparatePmeRanks() const
+{
+    return permitSeparatePmeRanks_;
+}
+
+std::string gmx::SeparatePmeRanksPermitted::reasonsWhyDisabled() const
+{
+    return joinStrings(reasons_, "; ");
+}