Two sets of coefficients for Coulomb FEP PME on GPU

[alexxy/gromacs.git] / src / gromacs / ewald / pme_gpu_types.h

diff --git a/src/gromacs/ewald/pme_gpu_types.h b/src/gromacs/ewald/pme_gpu_types.h
index 97f84164996cd8c5ea685e26f790250194ef5129..4274f095d99619e642b4e6d423e161af180a51bc 100644 (file)
--- a/src/gromacs/ewald/pme_gpu_types.h
+++ b/src/gromacs/ewald/pme_gpu_types.h
@@ -82,6 +82,11 @@ static_assert(sizeof(DeviceBuffer<int>) == 8,
 #    define HIDE_FROM_OPENCL_COMPILER(x) char8
 #endif
 
+#ifndef NUMFEPSTATES
+//! Number of FEP states.
+#    define NUMFEPSTATES 2
+#endif
+
 /* What follows is all the PME GPU function arguments,
  * sorted into several device-side structures depending on the update rate.
  * This is GPU agnostic (float3 replaced by float[3], etc.).
@@ -99,7 +104,7 @@ struct PmeGpuConstParams
     float elFactor;
     /*! \brief Virial and energy GPU array. Size is c_virialAndEnergyCount (7) floats.
      * The element order is virxx, viryy, virzz, virxy, virxz, viryz, energy. */
-    HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_virialAndEnergy;
+    HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_virialAndEnergy[NUMFEPSTATES];
 };
 
 /*! \internal \brief
@@ -130,14 +135,14 @@ struct PmeGpuGridParams
 
     /* Grid arrays */
     /*! \brief Real space grid. */
-    HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_realGrid;
+    HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_realGrid[NUMFEPSTATES];
     /*! \brief Complex grid - used in FFT/solve. If inplace cu/clFFT is used, then it is the same handle as realGrid. */
-    HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_fourierGrid;
+    HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_fourierGrid[NUMFEPSTATES];
 
     /*! \brief Grid spline values as in pme->bsp_mod
      * (laid out sequentially (XXX....XYYY......YZZZ.....Z))
      */
-    HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_splineModuli;
+    HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_splineModuli[NUMFEPSTATES];
     /*! \brief Fractional shifts lookup table as in pme->fshx/fshy/fshz, laid out sequentially (XXX....XYYY......YZZZ.....Z) */
     HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_fractShiftsTable;
     /*! \brief Gridline indices lookup table
@@ -158,10 +163,10 @@ struct PmeGpuAtomParams
      * but reallocation happens only at DD.
      */
     HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<gmx::RVec>) d_coordinates;
-    /*! \brief Global GPU memory array handle with input atom charges.
+    /*! \brief Global GPU memory array handle with input atom charges in states A and B.
      * The charges only need to be reallocated and copied to the GPU at DD step.
      */
-    HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_coefficients;
+    HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_coefficients[NUMFEPSTATES];
     /*! \brief Global GPU memory array handle with input/output rvec atom forces.
      * The forces change and need to be copied from (and possibly to) the GPU for every PME
      * computation, but reallocation happens only at DD.
@@ -196,6 +201,9 @@ struct PmeGpuDynamicParams
     float recipBox[DIM][DIM];
     /*! \brief The unit cell volume for solving. */
     float boxVolume;
+
+    /*! \brief The current coefficient scaling value. */
+    float scale;
 };
 
 /*! \internal \brief