Make cl_nbparam into a struct

[alexxy/gromacs.git] / src / gromacs / nbnxm / opencl / nbnxm_ocl_types.h

diff --git a/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h b/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h
index a1db11c93089bf1d2e8b1d87948ac984709eca36..a2f6913a90fd7db56a9a3bac769bf72b3b17325e 100644 (file)
--- a/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h
+++ b/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h
@@ -146,66 +146,6 @@ typedef struct cl_atomdata
     bool bShiftVecUploaded;
 } cl_atomdata_t;
 
-/*! \internal
- * \brief Parameters required for the OpenCL nonbonded calculations.
- */
-typedef struct cl_nbparam
-{
-
-    //! type of electrostatics, takes values from #eelType
-    int eeltype;
-    //! type of VdW impl., takes values from #evdwType
-    int vdwtype;
-
-    //! charge multiplication factor
-    float epsfac;
-    //! Reaction-field/plain cutoff electrostatics const.
-    float c_rf;
-    //! Reaction-field electrostatics constant
-    float two_k_rf;
-    //! Ewald/PME parameter
-    float ewald_beta;
-    //! Ewald/PME correction term substracted from the direct-space potential
-    float sh_ewald;
-    //! LJ-Ewald/PME correction term added to the correction potential
-    float sh_lj_ewald;
-    //! LJ-Ewald/PME coefficient
-    float ewaldcoeff_lj;
-
-    //! Coulomb cut-off squared
-    float rcoulomb_sq;
-
-    //! VdW cut-off squared
-    float rvdw_sq;
-    //! VdW switched cut-off
-    float rvdw_switch;
-    //! Full, outer pair-list cut-off squared
-    float rlistOuter_sq;
-    //! Inner, dynamic pruned pair-list cut-off squared
-    float rlistInner_sq;
-    //! True if we use dynamic pair-list pruning
-    bool useDynamicPruning;
-
-    //! VdW shift dispersion constants
-    shift_consts_t dispersion_shift;
-    //! VdW shift repulsion constants
-    shift_consts_t repulsion_shift;
-    //! VdW switch constants
-    switch_consts_t vdw_switch;
-
-    /* LJ non-bonded parameters - accessed through texture memory */
-    //! nonbonded parameter table with C6/C12 pairs per atom type-pair, 2*ntype^2 elements
-    cl_mem nbfp_climg2d;
-    //! nonbonded parameter table per atom type, 2*ntype elements
-    cl_mem nbfp_comb_climg2d;
-
-    /* Ewald Coulomb force table data - accessed through texture memory */
-    //! table scale/spacing
-    float coulomb_tab_scale;
-    //! pointer to the table in the device memory
-    DeviceBuffer<float> coulomb_tab_climg2d;
-} cl_nbparam_t;
-
 /*! \internal
  * \brief Data structure shared between the OpenCL device code and OpenCL host code
  *
@@ -312,7 +252,7 @@ struct NbnxmGpu
     //! atom data
     cl_atomdata_t* atdat = nullptr;
     //! parameters required for the non-bonded calc.
-    cl_nbparam_t* nbparam = nullptr;
+    NBParamGpu* nbparam = nullptr;
     //! pair-list data structures (local and non-local)
     gmx::EnumerationArray<Nbnxm::InteractionLocality, cl_plist_t*> plist = { nullptr };
     //! staging area where fshift/energies get downloaded