Two sets of coefficients for Coulomb FEP PME on GPU

[alexxy/gromacs.git] / src / gromacs / ewald / pme_gpu_3dfft.h

diff --git a/src/gromacs/ewald/pme_gpu_3dfft.h b/src/gromacs/ewald/pme_gpu_3dfft.h
index fc6d67a935e33dac4e315a39c8008b46006c4aef..96cfa9ed6aeeb845aa9b23cf9f74aaa94e233f7c 100644 (file)
--- a/src/gromacs/ewald/pme_gpu_3dfft.h
+++ b/src/gromacs/ewald/pme_gpu_3dfft.h
@@ -73,8 +73,9 @@ public:
      * Constructs CUDA/OpenCL FFT plans for performing 3D FFT on a PME grid.
      *
      * \param[in] pmeGpu                  The PME GPU structure.
+     * \param[in] gridIndex               The index of the grid on which to perform the calculations.
      */
-    GpuParallel3dFft(const PmeGpu* pmeGpu);
+    GpuParallel3dFft(const PmeGpu* pmeGpu, const int gridIndex);
     /*! \brief Destroys the FFT plans. */
     ~GpuParallel3dFft();
     /*! \brief Performs the FFT transform in given direction