--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 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.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
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+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+
+/*! \internal \file
+ *
+ * \brief Declares constants and helper functions used when handling
+ * bounding boxes for clusters of particles.
+ *
+ * \author Berk Hess <hess@kth.se>
+ * \ingroup module_nbnxm
+ */
+
+#ifndef GMX_NBNXM_BOUNDINGBOXES_H
+#define GMX_NBNXM_BOUNDINGBOXES_H
+
+#include "gromacs/simd/simd.h"
+
+namespace Nbnxm
+{
+
+/*! \brief The number of bounds along one dimension of a bounding box */
+static constexpr int c_numBoundingBoxBounds1D = 2;
+
+} // namespace Nbnxm
+
+#ifndef DOXYGEN
+
+/* Bounding box calculations are (currently) always in single precision, so
+ * we only need to check for single precision support here.
+ * This uses less (cache-)memory and SIMD is faster, at least on x86.
+ */
+#if GMX_SIMD4_HAVE_FLOAT
+# define NBNXN_SEARCH_BB_SIMD4 1
+#else
+# define NBNXN_SEARCH_BB_SIMD4 0
+#endif
+
+
+#if NBNXN_SEARCH_BB_SIMD4
+/* Always use 4-wide SIMD for bounding box calculations */
+
+# if !GMX_DOUBLE
+/* Single precision BBs + coordinates, we can also load coordinates with SIMD */
+# define NBNXN_SEARCH_SIMD4_FLOAT_X_BB 1
+# else
+# define NBNXN_SEARCH_SIMD4_FLOAT_X_BB 0
+# endif
+
+/* Store bounding boxes corners as quadruplets: xxxxyyyyzzzz
+ *
+ * The packed bounding box coordinate stride is always set to 4.
+ * With AVX we could use 8, but that turns out not to be faster.
+ */
+# define NBNXN_BBXXXX 1
+
+//! The number of bounding boxes in a pack, also the size of a pack along one dimension
+static constexpr int c_packedBoundingBoxesDimSize = GMX_SIMD4_WIDTH;
+
+//! Total number of corners (floats) in a pack of bounding boxes
+static constexpr int c_packedBoundingBoxesSize =
+ c_packedBoundingBoxesDimSize*DIM*Nbnxm::c_numBoundingBoxBounds1D;
+
+//! Returns the starting index of the bounding box pack that contains the given cluster
+static constexpr inline int packedBoundingBoxesIndex(int clusterIndex)
+{
+ return (clusterIndex/c_packedBoundingBoxesDimSize)*c_packedBoundingBoxesSize;
+}
+
+#else /* NBNXN_SEARCH_BB_SIMD4 */
+
+# define NBNXN_SEARCH_SIMD4_FLOAT_X_BB 0
+# define NBNXN_BBXXXX 0
+
+#endif /* NBNXN_SEARCH_BB_SIMD4 */
+
+#endif // !DOXYGEN
+
+#endif
#include "gromacs/gpu_utils/hostallocator.h"
#include "gromacs/math/vectypes.h"
-#include "gromacs/simd/simd.h"
#include "gromacs/utility/alignedallocator.h"
#include "gromacs/utility/arrayref.h"
-
struct gmx_domdec_zones_t;
struct nbnxn_atomdata_t;
struct nbnxn_search;
float upper; //!< upper bound
};
-/*! \brief The number of bounds along one dimension of a bounding box */
-static constexpr int c_numBoundingBoxBounds1D = 2;
-
} // namespace Nbnxm
-#ifndef DOXYGEN
-
-/* Bounding box calculations are (currently) always in single precision, so
- * we only need to check for single precision support here.
- * This uses less (cache-)memory and SIMD is faster, at least on x86.
- */
-#if GMX_SIMD4_HAVE_FLOAT
-# define NBNXN_SEARCH_BB_SIMD4 1
-#else
-# define NBNXN_SEARCH_BB_SIMD4 0
-#endif
-
-
-#if NBNXN_SEARCH_BB_SIMD4
-/* Always use 4-wide SIMD for bounding box calculations */
-
-# if !GMX_DOUBLE
-/* Single precision BBs + coordinates, we can also load coordinates with SIMD */
-# define NBNXN_SEARCH_SIMD4_FLOAT_X_BB 1
-# else
-# define NBNXN_SEARCH_SIMD4_FLOAT_X_BB 0
-# endif
-
-/* Store bounding boxes corners as quadruplets: xxxxyyyyzzzz
- *
- * The packed bounding box coordinate stride is always set to 4.
- * With AVX we could use 8, but that turns out not to be faster.
- */
-# define NBNXN_BBXXXX 1
-
-//! The number of bounding boxes in a pack, also the size of a pack along one dimension
-static constexpr int c_packedBoundingBoxesDimSize = GMX_SIMD4_WIDTH;
-
-//! Total number of corners (floats) in a pack of bounding boxes
-static constexpr int c_packedBoundingBoxesSize =
- c_packedBoundingBoxesDimSize*DIM*Nbnxm::c_numBoundingBoxBounds1D;
-
-//! Returns the starting index of the bouding box pack that contains the given cluster
-static constexpr inline int packedBoundingBoxesIndex(int clusterIndex)
-{
- return (clusterIndex/c_packedBoundingBoxesDimSize)*c_packedBoundingBoxesSize;
-}
-
-#else /* NBNXN_SEARCH_BB_SIMD4 */
-
-# define NBNXN_SEARCH_SIMD4_FLOAT_X_BB 0
-# define NBNXN_BBXXXX 0
-
-#endif /* NBNXN_SEARCH_BB_SIMD4 */
-
-#endif // !DOXYGEN
-
namespace Nbnxm
{
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff