Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_cuda / nbnxn_cuda_types.h

diff --git a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_types.h b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_types.h
index 9d6e70c0b19a0159076d97ae89a2d117d3bea01b..b7d0dd29d1cc8f9c7718f8e4282e80513426b14e 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_types.h
+++ b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_types.h
@@ -1,36 +1,39 @@
-/* -*- 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.
  *
- *
- *                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.
+ * Copyright (c) 2012,2013, by the GROMACS development team, led by
+ * David van der Spoel, Berk Hess, 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 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.
  */
 
 #ifndef NBNXN_CUDA_TYPES_H
@@ -44,13 +47,25 @@
 extern "C" {
 #endif
 
-/** Types of electrostatics available in the CUDA nonbonded force kernels. */
+/** Types of electrostatics implementations available in the CUDA non-bonded
+ *  force kernels. These represent both the electrostatics types implemented
+ *  by the kernels (cut-off, RF, and Ewald - a subset of what's defined in
+ *  enums.h) as well as encode implementation details analytical/tabulated
+ *  and single or twin cut-off (for Ewald kernels).
+ *  Note that the cut-off and RF kernels have only analytical flavor and unlike
+ *  in the CPU kernels, the tabulated kernels are ATM Ewald-only.
+ *
+ *  The order of pointers to different electrostatic kernels defined in
+ *  nbnxn_cuda.cu by the nb_default_kfunc_ptr and nb_legacy_kfunc_ptr arrays
+ *  should match the order of enumerated types below. */
 enum {
-    eelCuEWALD, eelCuEWALD_TWIN, eelCuRF, eelCuCUT, eelCuNR
+    eelCuCUT, eelCuRF, eelCuEWALD_TAB, eelCuEWALD_TAB_TWIN, eelCuEWALD_ANA, eelCuEWALD_ANA_TWIN, eelCuNR
 };
 
+/** Kernel flavors with different set of optimizations: default for CUDA <=v4.1
+ *  compilers and legacy for earlier, 3.2 and 4.0 CUDA compilers. */
 enum {
-    eNbnxnCuKDefault, eNbnxnCuKLegacy, eNbnxnCuKOld, eNbnxnCuKNR
+    eNbnxnCuKDefault, eNbnxnCuKLegacy, eNbnxnCuKNR
 };
 
 #define NBNXN_KVER_OLD(k)      (k == eNbnxnCuKOld)