Split localtopology from domdec_topology

[alexxy/gromacs.git] / src / gromacs / domdec / localtopology.h

diff --git a/src/gromacs/domdec/localtopology.h b/src/gromacs/domdec/localtopology.h
new file mode 100644 (file)
index 0000000..6adfc26
--- /dev/null
+++ b/src/gromacs/domdec/localtopology.h
@@ -0,0 +1,79 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 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.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \libinternal \file
+ *
+ * \brief This file makes declarations used for building
+ * the local topology
+ *
+ * \inlibraryapi
+ * \ingroup module_domdec
+ */
+
+#ifndef GMX_DOMDEC_LOCALTOPOLOGY_H
+#define GMX_DOMDEC_LOCALTOPOLOGY_H
+
+#include "gromacs/math/vectypes.h"
+
+struct gmx_domdec_t;
+struct gmx_domdec_zones_t;
+struct gmx_localtop_t;
+struct gmx_mtop_t;
+struct t_forcerec;
+struct t_mdatoms;
+
+namespace gmx
+{
+template<typename>
+class ArrayRef;
+}
+
+/*! \brief Generate the local topology and virtual site data
+ *
+ * \returns Total count of bonded interactions in the local topology on this domain */
+int dd_make_local_top(struct gmx_domdec_t*           dd,
+                      struct gmx_domdec_zones_t*     zones,
+                      int                            npbcdim,
+                      matrix                         box,
+                      rvec                           cellsize_min,
+                      const ivec                     npulse,
+                      t_forcerec*                    fr,
+                      gmx::ArrayRef<const gmx::RVec> coordinates,
+                      const gmx_mtop_t&              top,
+                      gmx_localtop_t*                ltop);
+
+/*! \brief Sort ltop->ilist when we are doing free energy. */
+void dd_sort_local_top(const gmx_domdec_t& dd, const t_mdatoms* mdatoms, gmx_localtop_t* ltop);
+
+#endif