/*
+ * 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
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, 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
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 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.
+ *
+ * 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:
- * Gromacs Runs On Most of All Computer Systems
+ * 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 _force_h
#define _force_h
-#include "typedefs.h"
-#include "types/force_flags.h"
-#include "pbc.h"
-#include "network.h"
-#include "tgroup.h"
-#include "vsite.h"
-#include "genborn.h"
-
+#include "gromacs/legacyheaders/genborn.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/tgroup.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/vsite.h"
+#include "gromacs/legacyheaders/types/force_flags.h"
+#include "gromacs/timing/wallcycle.h"
#ifdef __cplusplus
extern "C" {
#endif
-void gmx_print_sepdvdl(FILE *fplog, const char *s, real v, real dvdlambda);
+struct t_graph;
+struct t_pbc;
void calc_vir(int nxf, rvec x[], rvec f[], tensor vir,
gmx_bool bScrewPBC, matrix box);
/* Calculate virial for nxf atoms, and add it to vir */
void f_calc_vir(int i0, int i1, rvec x[], rvec f[], tensor vir,
- t_graph *g, rvec shift_vec[]);
+ struct t_graph *g, rvec shift_vec[]);
/* Calculate virial taking periodicity into account */
-real RF_excl_correction(const t_forcerec *fr, t_graph *g,
+real RF_excl_correction(const t_forcerec *fr, struct t_graph *g,
const t_mdatoms *mdatoms, const t_blocka *excl,
- rvec x[], rvec f[], rvec *fshift, const t_pbc *pbc,
+ rvec x[], rvec f[], rvec *fshift, const struct t_pbc *pbc,
real lambda, real *dvdlambda);
/* Calculate the reaction-field energy correction for this node:
* epsfac q_i q_j (k_rf r_ij^2 - c_rf)
* and fp (if !=NULL) on the master node.
*/
-gmx_bool uses_simple_tables(int cutoff_scheme,
- nonbonded_verlet_t *nbv,
- int group);
+
+gmx_bool nbnxn_acceleration_supported(FILE *fplog,
+ const t_commrec *cr,
+ const t_inputrec *ir,
+ gmx_bool bGPU);
+/* Return if GPU/CPU-SIMD acceleration is supported with the given inputrec
+ * with bGPU TRUE/FALSE.
+ * If the return value is FALSE and fplog/cr != NULL, prints a fallback
+ * message to fplog/stderr.
+ */
+
+gmx_bool uses_simple_tables(int cutoff_scheme,
+ struct nonbonded_verlet_t *nbv,
+ int group);
/* Returns whether simple tables (i.e. not for use with GPUs) are used
* with the type of kernel indicated.
*/
* use with group kernels.
*/
-void init_interaction_const(FILE *fp,
- interaction_const_t **interaction_const,
- const t_forcerec *fr,
- real rtab);
-/* Initializes the interaction constant data structure. Currently it
- * uses forcerec as input.
- */
-
void init_forcerec(FILE *fplog,
const output_env_t oenv,
t_forcerec *fr,
* print_force >= 0: print forces for atoms with force >= print_force
*/
-void forcerec_set_excl_load(t_forcerec *fr,
- const gmx_localtop_t *top, const t_commrec *cr);
+void forcerec_set_excl_load(t_forcerec *fr,
+ const gmx_localtop_t *top);
/* Set the exclusion load for the local exclusions and possibly threads */
void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd);
extern void do_force(FILE *log, t_commrec *cr,
t_inputrec *inputrec,
- gmx_large_int_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
+ gmx_int64_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
gmx_localtop_t *top,
gmx_groups_t *groups,
matrix box, rvec x[], history_t *hist,
tensor vir_force,
t_mdatoms *mdatoms,
gmx_enerdata_t *enerd, t_fcdata *fcd,
- real *lambda, t_graph *graph,
+ real *lambda, struct t_graph *graph,
t_forcerec *fr,
gmx_vsite_t *vsite, rvec mu_tot,
double t, FILE *field, gmx_edsam_t ed,
gmx_bool bDoLongRangeNS);
/* Call the neighborsearcher */
-extern void do_force_lowlevel(FILE *fplog,
- gmx_large_int_t step,
- t_forcerec *fr,
+extern void do_force_lowlevel(t_forcerec *fr,
t_inputrec *ir,
t_idef *idef,
t_commrec *cr,
t_fcdata *fcd,
gmx_localtop_t *top,
gmx_genborn_t *born,
- t_atomtypes *atype,
gmx_bool bBornRadii,
matrix box,
t_lambda *fepvals,
real *lambda,
- t_graph *graph,
+ struct t_graph *graph,
t_blocka *excl,
rvec mu_tot[2],
int flags,
float *cycles_pme);
/* Call all the force routines */
+void free_gpu_resources(const t_forcerec *fr,
+ const t_commrec *cr);
+
#ifdef __cplusplus
}
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff