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* This file is part of the GROMACS molecular simulation package.
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
* Copyright (c) 2013,2014,2015, 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.
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*/
#ifndef _force_h
#define _force_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
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,
struct t_graph *g, rvec shift_vec[]);
/* Calculate virial taking periodicity into account */
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 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 force correction for all excluded pairs, including self pairs.
*/
void calc_rffac(FILE *fplog, int eel, real eps_r, real eps_rf,
real Rc, real Temp,
real zsq, matrix box,
real *kappa, real *krf, real *crf);
/* Determine the reaction-field constants */
void init_generalized_rf(FILE *fplog,
const gmx_mtop_t *mtop, const t_inputrec *ir,
t_forcerec *fr);
/* Initialize the generalized reaction field parameters */
/* In wall.c */
void make_wall_tables(FILE *fplog, const output_env_t oenv,
const t_inputrec *ir, const char *tabfn,
const gmx_groups_t *groups,
t_forcerec *fr);
real do_walls(t_inputrec *ir, t_forcerec *fr, matrix box, t_mdatoms *md,
rvec x[], rvec f[], real lambda, real Vlj[], t_nrnb *nrnb);
t_forcerec *mk_forcerec(void);
#define GMX_MAKETABLES_FORCEUSER (1<<0)
#define GMX_MAKETABLES_14ONLY (1<<1)
t_forcetable make_tables(FILE *fp, const output_env_t oenv,
const t_forcerec *fr, gmx_bool bVerbose,
const char *fn, real rtab, int flags);
/* Return tables for inner loops. When bVerbose the tables are printed
* to .xvg files
*/
bondedtable_t make_bonded_table(FILE *fplog, char *fn, int angle);
/* Return a table for bonded interactions,
* angle should be: bonds 0, angles 1, dihedrals 2
*/
/* Return a table for GB calculations */
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 t_forcerec *fr,
const char *fn,
matrix box);
void pr_forcerec(FILE *fplog, t_forcerec *fr);
void
forcerec_set_ranges(t_forcerec *fr,
int ncg_home, int ncg_force,
int natoms_force,
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,
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 nbnxn_gpu_acceleration_supported(FILE *fplog,
const t_commrec *cr,
const t_inputrec *ir,
gmx_bool bRerunMD);
/* Return if GPU acceleration is supported with the given settings.
*
* If the return value is FALSE and fplog/cr != NULL, prints a fallback
* message to fplog/stderr.
*/
gmx_bool nbnxn_simd_supported(FILE *fplog,
const t_commrec *cr,
const t_inputrec *ir);
/* Return if CPU SIMD support exists for the given inputrec
* 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.
*/
void init_interaction_const_tables(FILE *fp,
interaction_const_t *ic,
real rtab);
/* Initializes the tables in the interaction constant data structure. */
void init_forcerec(FILE *fplog,
const output_env_t oenv,
t_forcerec *fr,
t_fcdata *fcd,
const t_inputrec *ir,
const gmx_mtop_t *mtop,
const t_commrec *cr,
matrix box,
const char *tabfn,
const char *tabafn,
const char *tabpfn,
const char *tabbfn,
const char *nbpu_opt,
gmx_bool bNoSolvOpt,
real print_force);
/* The Force rec struct must be created with mk_forcerec
* The gmx_booleans have the following meaning:
* bSetQ: Copy the charges [ only necessary when they change ]
* bMolEpot: Use the free energy stuff per molecule
* print_force >= 0: print forces for atoms with force >= print_force
*/
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);
/* Intializes the energy storage struct */
void destroy_enerdata(gmx_enerdata_t *enerd);
/* Free all memory associated with enerd */
void reset_foreign_enerdata(gmx_enerdata_t *enerd);
/* Resets only the foreign energy data */
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(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(t_forcerec *fr, matrix box);
/* Updates parameters in the forcerec that are time dependent */
/* Compute the average C6 and C12 params for LJ corrections */
void set_avcsixtwelve(FILE *fplog, t_forcerec *fr,
const gmx_mtop_t *mtop);
extern void do_force(FILE *log, t_commrec *cr,
t_inputrec *inputrec,
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,
rvec f[],
tensor vir_force,
t_mdatoms *mdatoms,
gmx_enerdata_t *enerd, t_fcdata *fcd,
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 bBornRadii,
int flags);
/* Communicate coordinates (if parallel).
* Do neighbor searching (if necessary).
* Calculate forces.
* Communicate forces (if parallel).
* Spread forces for vsites (if present).
*
* f is always required.
*/
void ns(FILE *fplog,
t_forcerec *fr,
matrix box,
gmx_groups_t *groups,
gmx_localtop_t *top,
t_mdatoms *md,
t_commrec *cr,
t_nrnb *nrnb,
gmx_bool bFillGrid,
gmx_bool bDoLongRangeNS);
/* Call the neighborsearcher */
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,
rvec x[],
history_t *hist,
rvec f_shortrange[],
rvec f_longrange[],
gmx_enerdata_t *enerd,
t_fcdata *fcd,
gmx_localtop_t *top,
gmx_genborn_t *born,
gmx_bool bBornRadii,
matrix box,
t_lambda *fepvals,
real *lambda,
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,
const struct gmx_gpu_info_t *gpu_info,
const gmx_gpu_opt_t *gpu_opt);
#ifdef __cplusplus
}
#endif
#endif /* _force_h */
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