Convert nbnxn_atomdata_t to C++

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_cuda / nbnxn_cuda.cu

diff --git a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu
index 22e8eee3fd66141594a11f8d559f1b64b8b02ac6..7a78dda1097b29ce66909b46563004edd9c07d05 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu
+++ b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2012,2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -318,7 +318,8 @@ void nbnxn_gpu_copy_xq_to_gpu(gmx_nbnxn_cuda_t       *nb,
     }
 
     /* HtoD x, q */
-    cu_copy_H2D_async(adat->xq + adat_begin, nbatom->x + adat_begin * 4,
+    cu_copy_H2D_async(adat->xq + adat_begin,
+                      static_cast<const void *>(nbatom->x().data() + adat_begin * 4),
                       adat_len * sizeof(*adat->xq), stream);
 
     if (bDoTime)
@@ -612,7 +613,7 @@ void nbnxn_gpu_launch_kernel_pruneonly(gmx_nbnxn_cuda_t       *nb,
 }
 
 void nbnxn_gpu_launch_cpyback(gmx_nbnxn_cuda_t       *nb,
-                              const nbnxn_atomdata_t *nbatom,
+                              nbnxn_atomdata_t       *nbatom,
                               int                     flags,
                               int                     aloc,
                               bool                    haveOtherWork)
@@ -654,7 +655,7 @@ void nbnxn_gpu_launch_cpyback(gmx_nbnxn_cuda_t       *nb,
     }
 
     /* DtoH f */
-    cu_copy_D2H_async(nbatom->out[0].f + adat_begin * 3, adat->f + adat_begin,
+    cu_copy_D2H_async(nbatom->out[0].f.data() + adat_begin * 3, adat->f + adat_begin,
                       (adat_len)*sizeof(*adat->f), stream);
 
     /* After the non-local D2H is launched the nonlocal_done event can be