Merge branch release-2020 into master

[alexxy/gromacs.git] / src / gromacs / mdlib / forcerec.h

diff --git a/src/gromacs/mdlib/forcerec.h b/src/gromacs/mdlib/forcerec.h
index cba9875e48eb40954c2c8597e077266ad094b0a5..c7f38cb5f5b800a11bce29de1ef13dfe5c5b58bc 100644 (file)
--- a/src/gromacs/mdlib/forcerec.h
+++ b/src/gromacs/mdlib/forcerec.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016,2017 by 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
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
@@ -116,6 +116,17 @@ void init_forcerec(FILE*                            fplog,
                    gmx::ArrayRef<const std::string> tabbfnm,
                    real                             print_force);
 
+/*! \brief Check whether molecules are ever distributed over PBC boundaries
+ *
+ * Note: This covers only the non-DD case. For DD runs, domdec.h offers an
+ *       equivalent dd_bonded_molpbc(...) function.
+ *
+ * \param[in]  ir                 Inputrec structure
+ * \param[in]  mtop               Molecular topology
+ * \param[in]  mdlog              File for printing
+ */
+bool areMoleculesDistributedOverPbc(const t_inputrec& ir, const gmx_mtop_t& mtop, const gmx::MDLogger& mdlog);
+
 /*! \brief Divide exclusions over threads
  *
  * Set the exclusion load for the local exclusions and possibly threads