Expose init_interaction_const and move to correct header/source

[alexxy/gromacs.git] / src / gromacs / mdtypes / interaction_const.h

diff --git a/src/gromacs/mdtypes/interaction_const.h b/src/gromacs/mdtypes/interaction_const.h
index ce70634b8e3e89b488d253a09423ffd9b017ed7a..aee0a64ea9eb51782b6f055db6757659fb5d8871 100644 (file)
--- a/src/gromacs/mdtypes/interaction_const.h
+++ b/src/gromacs/mdtypes/interaction_const.h
@@ -36,6 +36,8 @@
 #ifndef GMX_MDTYPES_INTERACTION_CONST_H
 #define GMX_MDTYPES_INTERACTION_CONST_H
 
+#include <cstdio>
+
 #include <memory>
 #include <vector>
 
@@ -44,6 +46,8 @@
 #include "gromacs/utility/real.h"
 
 struct t_lambda;
+struct t_inputrec;
+struct gmx_mtop_t;
 
 /* Used with force switching or a constant potential shift:
  * rsw       = max(r - r_switch, 0)
@@ -173,4 +177,15 @@ struct interaction_const_t
     std::unique_ptr<SoftCoreParameters> softCoreParameters;
 };
 
+/*! \brief Construct interaction constants
+ *
+ * This data is used (particularly) by search and force code for
+ * short-range interactions. Many of these are constant for the whole
+ * simulation; some are constant only after PME tuning completes.
+ */
+interaction_const_t init_interaction_const(FILE*             fp,
+                                           const t_inputrec& ir,
+                                           const gmx_mtop_t& mtop,
+                                           bool              systemHasNetCharge);
+
 #endif