-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
+ * Copyright (c) 2012,2013,2014, 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.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
- * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2012, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
- *
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * 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.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version 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 www.gromacs.org.
+ * 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.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * 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.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * 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.
*
- * And Hey:
- * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-/*! \file
- * This header has the sole purpose of generating kernels for the supported
- * electrostatics types: cut-off, reaction-field, Ewald, and tabulated Ewald.
+/*! \internal \file
+ * This header has the sole purpose of generating kernels for the combinations of
+ * supported electrostatics types (cut-off, reaction-field, analytical and
+ * tabulated Ewald) and VDW types (cut-off + V shift, LJ-Ewald with
+ * geometric or Lorentz-Berthelot combination rule, F switch, V switch).
*
* The Ewald kernels have twin-range cut-off versions with rcoul != rvdw which
* require an extra distance check to enable PP-PME load balancing
* NOTE: No include fence as it is meant to be included multiple times.
*/
-/* Analytical plain cut-off kernels */
+/* Analytical plain cut-off electrostatics kernels
+ */
#define EL_CUTOFF
-#define NB_KERNEL_FUNC_NAME(x,...) x##_cutoff##__VA_ARGS__
-#include "nbnxn_cuda_kernel_legacy.cuh"
+
+/* cut-off + V shift LJ */
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJ ## __VA_ARGS__
#include "nbnxn_cuda_kernel.cuh"
-#undef EL_CUTOFF
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w geometric combination rules */
+#define LJ_EWALD_COMB_GEOM
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJEwCombGeom ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_GEOM
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w LB combination rules */
+#define LJ_EWALD_COMB_LB
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJEwCombLB ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_LB
+#undef NB_KERNEL_FUNC_NAME
+/* F switch LJ */
+#define LJ_FORCE_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJFsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_FORCE_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+/* V switch LJ */
+#define LJ_POT_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJPsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_POT_SWITCH
#undef NB_KERNEL_FUNC_NAME
-/* Analytical reaction-field kernels */
+#undef EL_CUTOFF
+
+
+/* Analytical reaction-field kernels
+ */
#define EL_RF
-#define NB_KERNEL_FUNC_NAME(x,...) x##_rf##__VA_ARGS__
-#include "nbnxn_cuda_kernel_legacy.cuh"
+
+/* cut-off + V shift LJ */
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJ ## __VA_ARGS__
#include "nbnxn_cuda_kernel.cuh"
-#undef EL_RF
#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w geometric combination rules */
+#define LJ_EWALD_COMB_GEOM
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJEwCombGeom ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_GEOM
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w LB combination rules */
+#define LJ_EWALD_COMB_LB
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJEwCombLB ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_LB
+#undef NB_KERNEL_FUNC_NAME
+/* F switch LJ */
+#define LJ_FORCE_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJFsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_FORCE_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+/* V switch LJ */
+#define LJ_POT_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJPsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_POT_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+
+#undef EL_RF
+
/* Analytical Ewald interaction kernels
- * NOTE: no legacy kernels with analytical Ewald.
*/
#define EL_EWALD_ANA
-#define NB_KERNEL_FUNC_NAME(x,...) x##_ewald##__VA_ARGS__
+
+/* cut-off + V shift LJ */
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJ ## __VA_ARGS__
#include "nbnxn_cuda_kernel.cuh"
-#undef EL_EWALD_ANA
#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w geometric combination rules */
+#define LJ_EWALD_COMB_GEOM
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJEwCombGeom ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_GEOM
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w LB combination rules */
+#define LJ_EWALD_COMB_LB
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJEwCombLB ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_LB
+#undef NB_KERNEL_FUNC_NAME
+/* F switch LJ */
+#define LJ_FORCE_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJFsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_FORCE_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+/* V switch LJ */
+#define LJ_POT_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJPsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_POT_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+
+#undef EL_EWALD_ANA
+
/* Analytical Ewald interaction kernels with twin-range cut-off
- * NOTE: no legacy kernels with analytical Ewald.
*/
#define EL_EWALD_ANA
#define VDW_CUTOFF_CHECK
-#define NB_KERNEL_FUNC_NAME(x,...) x##_ewald_twin##__VA_ARGS__
+
+/* cut-off + V shift LJ */
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJ ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w geometric combination rules */
+#define LJ_EWALD_COMB_GEOM
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJEwCombGeom ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_GEOM
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w LB combination rules */
+#define LJ_EWALD_COMB_LB
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJEwCombLB ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_LB
+#undef NB_KERNEL_FUNC_NAME
+/* F switch LJ */
+#define LJ_FORCE_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJFsw ## __VA_ARGS__
#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_FORCE_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+/* V switch LJ */
+#define LJ_POT_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJPsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_POT_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+
#undef EL_EWALD_ANA
#undef VDW_CUTOFF_CHECK
-#undef NB_KERNEL_FUNC_NAME
+
/* Tabulated Ewald interaction kernels */
#define EL_EWALD_TAB
-#define NB_KERNEL_FUNC_NAME(x,...) x##_ewald_tab##__VA_ARGS__
-#include "nbnxn_cuda_kernel_legacy.cuh"
+
+/* cut-off + V shift LJ */
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJ ## __VA_ARGS__
#include "nbnxn_cuda_kernel.cuh"
-#undef EL_EWALD_TAB
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w geometric combination rules */
+#define LJ_EWALD_COMB_GEOM
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJEwCombGeom ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_GEOM
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w LB combination rules */
+#define LJ_EWALD_COMB_LB
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJEwCombLB ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_LB
+#undef NB_KERNEL_FUNC_NAME
+/* F switch LJ */
+#define LJ_FORCE_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJFsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_FORCE_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+/* V switch LJ */
+#define LJ_POT_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJPsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_POT_SWITCH
#undef NB_KERNEL_FUNC_NAME
+#undef EL_EWALD_TAB
+
+
/* Tabulated Ewald interaction kernels with twin-range cut-off */
#define EL_EWALD_TAB
#define VDW_CUTOFF_CHECK
-#define NB_KERNEL_FUNC_NAME(x,...) x##_ewald_tab_twin##__VA_ARGS__
-#include "nbnxn_cuda_kernel_legacy.cuh"
+
+/* cut-off + V shift LJ */
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJ ## __VA_ARGS__
#include "nbnxn_cuda_kernel.cuh"
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w geometric combination rules */
+#define LJ_EWALD_COMB_GEOM
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJEwCombGeom ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_GEOM
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w LB combination rules */
+#define LJ_EWALD_COMB_LB
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJEwCombLB ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_LB
+#undef NB_KERNEL_FUNC_NAME
+/* F switch LJ */
+#define LJ_FORCE_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJFsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_FORCE_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+/* V switch LJ */
+#define LJ_POT_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJPsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_POT_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+
#undef EL_EWALD_TAB
#undef VDW_CUTOFF_CHECK
-#undef NB_KERNEL_FUNC_NAME
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff