Add ForceBuffers class

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

diff --git a/src/gromacs/domdec/mdsetup.h b/src/gromacs/domdec/mdsetup.h
index d406b09f7fb824d9f11659c9202ea26fe558d36b..ab0da8fcf16f398beeace4c119e42ea610c462a9 100644 (file)
--- a/src/gromacs/domdec/mdsetup.h
+++ b/src/gromacs/domdec/mdsetup.h
@@ -43,7 +43,6 @@
 #ifndef GMX_DOMDEC_MDSETUP_H
 #define GMX_DOMDEC_MDSETUP_H
 
-#include "gromacs/gpu_utils/hostallocator.h"
 #include "gromacs/math/vectypes.h"
 
 struct bonded_threading_t;
@@ -58,6 +57,7 @@ struct t_mdatoms;
 namespace gmx
 {
 class Constraints;
+class ForceBuffers;
 class MDAtoms;
 class VirtualSitesHandler;
 
@@ -87,16 +87,16 @@ void make_local_shells(const t_commrec* cr, const t_mdatoms* md, gmx_shellfc_t*
  * \param[in,out] vsite      The virtual site data, can be NULL
  * \param[in,out] shellfc    The shell/flexible-constraint data, can be NULL
  */
-void mdAlgorithmsSetupAtomData(const t_commrec*        cr,
-                               const t_inputrec*       ir,
-                               const gmx_mtop_t&       top_global,
-                               gmx_localtop_t*         top,
-                               t_forcerec*             fr,
-                               PaddedHostVector<RVec>* force,
-                               MDAtoms*                mdAtoms,
-                               Constraints*            constr,
-                               VirtualSitesHandler*    vsite,
-                               gmx_shellfc_t*          shellfc);
+void mdAlgorithmsSetupAtomData(const t_commrec*     cr,
+                               const t_inputrec*    ir,
+                               const gmx_mtop_t&    top_global,
+                               gmx_localtop_t*      top,
+                               t_forcerec*          fr,
+                               ForceBuffers*        force,
+                               MDAtoms*             mdAtoms,
+                               Constraints*         constr,
+                               VirtualSitesHandler* vsite,
+                               gmx_shellfc_t*       shellfc);
 
 } // namespace gmx