Expose mk_nbfp and make_ljpme_c6grid.

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

diff --git a/src/gromacs/mdlib/forcerec.h b/src/gromacs/mdlib/forcerec.h
index 1a01ff141330ba927ce925138fa8a53c39e7d0fa..5455a0504a1ef76d8cfb988f2cc7da780cd45d77 100644 (file)
--- a/src/gromacs/mdlib/forcerec.h
+++ b/src/gromacs/mdlib/forcerec.h
@@ -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.
@@ -51,6 +51,7 @@ struct gmx_localtop_t;
 struct gmx_mtop_t;
 struct gmx_wallcycle;
 struct interaction_const_t;
+struct gmx_ffparams_t;
 
 namespace gmx
 {
@@ -58,6 +59,22 @@ class MDLogger;
 class PhysicalNodeCommunicator;
 } // namespace gmx
 
+/*! \brief Create nonbonded parameter lists
+ *
+ * \param[in] forceFieldParams       The forcefield parameters
+ * \param[in] useBuckinghamPotential Use Buckingham potential
+ */
+std::vector<real> makeNonBondedParameterLists(const gmx_ffparams_t& forceFieldParams,
+                                              bool                  useBuckinghamPotential);
+
+/*! \brief Calculate c6 parameters for grid correction
+ *
+ * \param[in] forceFieldParams The forcefield parameters
+ * \param[in] forceRec         The forcerec
+ */
+std::vector<real> makeLJPmeC6GridCorrectionParameters(const gmx_ffparams_t& forceFieldParams,
+                                                      const t_forcerec&     forceRec);
+
 /*! \brief Print the contents of the forcerec to a file
  *
  * \param[in] fplog The log file to print to