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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
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*/
#ifndef _mdrun_h
#define _mdrun_h
#include <stdio.h>
#include <time.h>
#include "gromacs/fileio/filenm.h"
#include "gromacs/legacyheaders/mdebin.h"
#include "gromacs/legacyheaders/network.h"
#include "gromacs/legacyheaders/sim_util.h"
#include "gromacs/legacyheaders/tgroup.h"
#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/legacyheaders/update.h"
#include "gromacs/legacyheaders/vcm.h"
#include "gromacs/legacyheaders/vsite.h"
#include "gromacs/legacyheaders/types/membedt.h"
#include "gromacs/timing/wallcycle.h"
#ifdef __cplusplus
extern "C" {
#endif
#define MD_POLARISE (1<<2)
#define MD_RERUN (1<<4)
#define MD_RERUN_VSITE (1<<5)
#define MD_DDBONDCHECK (1<<10)
#define MD_DDBONDCOMM (1<<11)
#define MD_CONFOUT (1<<12)
#define MD_REPRODUCIBLE (1<<13)
#define MD_APPENDFILES (1<<15)
#define MD_APPENDFILESSET (1<<21)
#define MD_KEEPANDNUMCPT (1<<16)
#define MD_READ_EKIN (1<<17)
#define MD_STARTFROMCPT (1<<18)
#define MD_RESETCOUNTERSHALFWAY (1<<19)
#define MD_TUNEPME (1<<20)
#define MD_NTOMPSET (1<<21)
#define MD_IMDWAIT (1<<23)
#define MD_IMDTERM (1<<24)
#define MD_IMDPULL (1<<25)
/* The options for the domain decomposition MPI task ordering */
enum {
ddnoSEL, ddnoINTERLEAVE, ddnoPP_PME, ddnoCARTESIAN, ddnoNR
};
typedef double gmx_integrator_t (FILE *log, t_commrec *cr,
int nfile, const t_filenm fnm[],
const output_env_t oenv, gmx_bool bVerbose,
gmx_bool bCompact, int nstglobalcomm,
gmx_vsite_t *vsite, gmx_constr_t constr,
int stepout,
t_inputrec *inputrec,
gmx_mtop_t *mtop, t_fcdata *fcd,
t_state *state,
t_mdatoms *mdatoms,
t_nrnb *nrnb, gmx_wallcycle_t wcycle,
gmx_edsam_t ed,
t_forcerec *fr,
int repl_ex_nst, int repl_ex_nex, int repl_ex_seed,
gmx_membed_t membed,
real cpt_period, real max_hours,
int imdport,
unsigned long Flags,
gmx_walltime_accounting_t walltime_accounting);
/* ROUTINES from md.c */
gmx_integrator_t do_md;
/* ROUTINES from minimize.c */
gmx_integrator_t do_steep;
/* Do steepest descents EM */
gmx_integrator_t do_cg;
/* Do conjugate gradient EM */
gmx_integrator_t do_lbfgs;
/* Do conjugate gradient L-BFGS */
gmx_integrator_t do_nm;
/* Do normal mode analysis */
/* ROUTINES from tpi.c */
gmx_integrator_t do_tpi;
/* Do test particle insertion */
void init_npt_masses(t_inputrec *ir, t_state *state, t_extmass *MassQ, gmx_bool bInit);
void init_expanded_ensemble(gmx_bool bStateFromCP, t_inputrec *ir, df_history_t *dfhist);
int ExpandedEnsembleDynamics(FILE *log, t_inputrec *ir, gmx_enerdata_t *enerd,
t_state *state, t_extmass *MassQ, int fep_state, df_history_t *dfhist,
gmx_int64_t step,
rvec *v, t_mdatoms *mdatoms);
void PrintFreeEnergyInfoToFile(FILE *outfile, t_lambda *fep, t_expanded *expand, t_simtemp *simtemp, df_history_t *dfhist,
int fep_state, int frequency, gmx_int64_t step);
/* check the version */
void check_ir_old_tpx_versions(t_commrec *cr, FILE *fplog,
t_inputrec *ir, gmx_mtop_t *mtop);
/* Allocate and initialize node-local state entries. */
void set_state_entries(t_state *state, const t_inputrec *ir);
/* Broadcast the data for a simulation, and allocate node-specific settings */
void init_parallel(t_commrec *cr, t_inputrec *inputrec,
gmx_mtop_t *mtop);
int mdrunner(gmx_hw_opt_t *hw_opt,
FILE *fplog, t_commrec *cr, int nfile,
const t_filenm fnm[], const output_env_t oenv, gmx_bool bVerbose,
gmx_bool bCompact, int nstglobalcomm, ivec ddxyz, int dd_node_order,
real rdd, real rconstr, const char *dddlb_opt, real dlb_scale,
const char *ddcsx, const char *ddcsy, const char *ddcsz,
const char *nbpu_opt, int nstlist_cmdline,
gmx_int64_t nsteps_cmdline, int nstepout, int resetstep,
int nmultisim, int repl_ex_nst, int repl_ex_nex,
int repl_ex_seed, real pforce, real cpt_period, real max_hours,
int imdport, unsigned long Flags);
/* Driver routine, that calls the different methods */
void bcast_state(const struct t_commrec *cr, t_state *state);
/* Broadcasts state from the master to all nodes in cr->mpi_comm_mygroup.
*/
#ifdef __cplusplus
}
#endif
#endif /* _mdrun_h */
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