Reimplement constant acceleration groups

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

diff --git a/src/gromacs/mdlib/update.h b/src/gromacs/mdlib/update.h
index 7fa36ae376ff791b17fe269dd0fc21ef1a588c0c..e8f95bc24cc5523859990280ba33f1545a9bb84b 100644 (file)
--- a/src/gromacs/mdlib/update.h
+++ b/src/gromacs/mdlib/update.h
@@ -45,7 +45,6 @@
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/timing/wallcycle.h"
 #include "gromacs/utility/arrayref.h"
-#include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/real.h"
 
 class ekinstate_t;
@@ -56,7 +55,6 @@ struct t_fcdata;
 struct t_graph;
 struct t_grpopts;
 struct t_inputrec;
-struct t_mdatoms;
 struct t_nrnb;
 class t_state;
 enum class ParticleType;
@@ -99,10 +97,12 @@ public:
      * \param[in] numAtoms  Updated number of atoms.
      * \param[in] cFREEZE   Group index for freezing
      * \param[in] cTC       Group index for center of mass motion removal
+     * \param[in] cAcceleration  Group index for constant acceleration groups
      */
     void updateAfterPartition(int                                 numAtoms,
                               gmx::ArrayRef<const unsigned short> cFREEZE,
-                              gmx::ArrayRef<const unsigned short> cTC);
+                              gmx::ArrayRef<const unsigned short> cTC,
+                              gmx::ArrayRef<const unsigned short> cAcceleration);
 
     /*! \brief Perform numerical integration step.
      *
@@ -133,7 +133,7 @@ public:
                        gmx::ArrayRef<const rvec>                        invMassPerDim,
                        t_state*                                         state,
                        const gmx::ArrayRefWithPadding<const gmx::RVec>& f,
-                       const t_fcdata&                                  fcdata,
+                       t_fcdata*                                        fcdata,
                        const gmx_ekindata_t*                            ekind,
                        const matrix                                     M,
                        int                                              updatePart,
@@ -145,13 +145,15 @@ public:
      * Copy the updated coordinates to the main coordinates buffer for the atoms that are not frozen.
      *
      * \param[in]  inputRecord      Input record.
-     * \param[in]  md               MD atoms data.
+     * \param[in]  havePartiallyFrozenAtoms  Whether atoms are frozen along 1 or 2 (not 3) dimensions?
+     * \param[in]  homenr                    The number of atoms on this processor.
      * \param[in]  state            System state object.
      * \param[in]  wcycle           Wall-clock cycle counter.
      * \param[in]  haveConstraints  If the system has constraints.
      */
     void finish_update(const t_inputrec& inputRecord,
-                       const t_mdatoms*  md,
+                       bool              havePartiallyFrozenAtoms,
+                       int               homenr,
                        t_state*          state,
                        gmx_wallcycle*    wcycle,
                        bool              haveConstraints);