/*
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*
- * This source code is part of
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+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
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*/
#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
-static const char *sepdvdlformat = " %-30s V %12.5e dVdl %12.5e\n";
+struct t_graph;
+struct t_pbc;
-void calc_vir(FILE *fplog, int nxf, rvec x[], rvec f[], tensor vir,
+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(FILE *fplog, int i0, int i1, rvec x[], rvec f[], tensor vir,
- t_graph *g, rvec shift_vec[]);
+void f_calc_vir(int i0, int i1, rvec x[], rvec f[], tensor vir,
+ struct t_graph *g, rvec shift_vec[]);
/* Calculate virial taking periodicity into account */
-real RF_excl_correction(FILE *fplog,
- 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)
*/
/* Return a table for GB calculations */
-t_forcetable make_gb_table(FILE *out, const output_env_t oenv,
- const t_forcerec *fr,
- const char *fn,
- real rtab);
+t_forcetable make_gb_table(const output_env_t oenv,
+ const t_forcerec *fr);
/* Read a table for AdResS Thermo Force calculations */
extern t_forcetable make_atf_table(FILE *out, const output_env_t oenv,
const char *fn,
matrix box);
-void pr_forcerec(FILE *fplog, t_forcerec *fr, t_commrec *cr);
+void pr_forcerec(FILE *fplog, t_forcerec *fr);
void
forcerec_set_ranges(t_forcerec *fr,
int natoms_force_constr, int natoms_f_novirsum);
/* Set the number of cg's and atoms for the force calculation */
-gmx_bool can_use_allvsall(const t_inputrec *ir, const gmx_mtop_t *mtop,
+gmx_bool can_use_allvsall(const t_inputrec *ir,
gmx_bool bPrintNote, t_commrec *cr, FILE *fp);
/* Returns if we can use all-vs-all loops.
* If bPrintNote==TRUE, prints a note, if necessary, to stderr
* 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,
const gmx_mtop_t *mtop,
const t_commrec *cr,
matrix box,
- gmx_bool bMolEpot,
const char *tabfn,
const char *tabafn,
const char *tabpfn,
* 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);
void reset_foreign_enerdata(gmx_enerdata_t *enerd);
/* Resets only the foreign energy data */
-void reset_enerdata(t_grpopts *opts,
- t_forcerec *fr, gmx_bool bNS,
+void reset_enerdata(t_forcerec *fr, gmx_bool bNS,
gmx_enerdata_t *enerd,
gmx_bool bMaster);
/* Resets the energy data, if bNS=TRUE also zeros the long-range part */
-void sum_epot(t_grpopts *opts, gmx_grppairener_t *grpp, real *epot);
+void sum_epot(gmx_grppairener_t *grpp, real *epot);
/* Locally sum the non-bonded potential energy terms */
void sum_dhdl(gmx_enerdata_t *enerd, real *lambda, t_lambda *fepvals);
/* Sum the free energy contributions */
-void update_forcerec(FILE *fplog, t_forcerec *fr, matrix box);
+void update_forcerec(t_forcerec *fr, matrix box);
/* Updates parameters in the forcerec that are time dependent */
/* Compute the average C6 and C12 params for LJ corrections */
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_mtop_t *mtop,
gmx_groups_t *groups,
matrix box, rvec x[], history_t *hist,
rvec f[],
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,
void ns(FILE *fplog,
t_forcerec *fr,
- rvec x[],
matrix box,
gmx_groups_t *groups,
- t_grpopts *opts,
gmx_localtop_t *top,
t_mdatoms *md,
t_commrec *cr,
t_nrnb *nrnb,
- real *lambda,
- real *dvdlambda,
- gmx_grppairener_t *grppener,
gmx_bool bFillGrid,
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_nrnb *nrnb,
gmx_wallcycle_t wcycle,
t_mdatoms *md,
- t_grpopts *opts,
rvec x[],
history_t *hist,
rvec f_shortrange[],
rvec f_longrange[],
gmx_enerdata_t *enerd,
t_fcdata *fcd,
- gmx_mtop_t *mtop,
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