/*
- *
- * This source code is part of
- *
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- * GROningen MAchine for Chemical Simulations
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- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
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+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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*/
#ifndef _md_support_h
#define _md_support_h
-#include "typedefs.h"
-#include "types/globsig.h"
-#include "sim_util.h"
-#include "vcm.h"
+#include "gromacs/legacyheaders/sim_util.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/vcm.h"
+#include "gromacs/legacyheaders/types/globsig.h"
+#include "gromacs/timing/wallcycle.h"
#ifdef __cplusplus
extern "C" {
/* return the number of steps between global communcations */
-int check_nstglobalcomm(FILE *fplog,t_commrec *cr,
- int nstglobalcomm,t_inputrec *ir);
+int check_nstglobalcomm(FILE *fplog, t_commrec *cr,
+ int nstglobalcomm, t_inputrec *ir);
/* check whether an 'nst'-style parameter p is a multiple of nst, and
set it to be one if not, with a warning. */
-void check_nst_param(FILE *fplog,t_commrec *cr,
- const char *desc_nst,int nst,
- const char *desc_p,int *p);
+void check_nst_param(FILE *fplog, t_commrec *cr,
+ const char *desc_nst, int nst,
+ const char *desc_p, int *p);
/* check which of the multisim simulations has the shortest number of
steps and return that number of nsteps */
-gmx_large_int_t get_multisim_nsteps(const t_commrec *cr,
- gmx_large_int_t nsteps);
+gmx_int64_t get_multisim_nsteps(const t_commrec *cr,
+ gmx_int64_t nsteps);
-void rerun_parallel_comm(t_commrec *cr,t_trxframe *fr,
+void rerun_parallel_comm(t_commrec *cr, t_trxframe *fr,
gmx_bool *bNotLastFrame);
/* get the conserved energy associated with the ensemble type*/
-real compute_conserved_from_auxiliary(t_inputrec *ir, t_state *state,
+real compute_conserved_from_auxiliary(t_inputrec *ir, t_state *state,
t_extmass *MassQ);
/* set the lambda values at each step of mdrun when they change */
-void set_current_lambdas(gmx_large_int_t step, t_lambda *fepvals, gmx_bool bRerunMD,
+void set_current_lambdas(gmx_int64_t step, t_lambda *fepvals, gmx_bool bRerunMD,
t_trxframe *rerun_fr, t_state *state_global, t_state *state, double lam0[]);
-int multisim_min(const gmx_multisim_t *ms,int nmin,int n);
+int multisim_min(const gmx_multisim_t *ms, int nmin, int n);
/* Set an appropriate value for n across the whole multi-simulation */
int multisim_nstsimsync(const t_commrec *cr,
- const t_inputrec *ir,int repl_ex_nst);
+ const t_inputrec *ir, int repl_ex_nst);
/* Determine the interval for inter-simulation communication */
-
-void init_global_signals(globsig_t *gs,const t_commrec *cr,
- const t_inputrec *ir,int repl_ex_nst);
+
+void init_global_signals(globsig_t *gs, const t_commrec *cr,
+ const t_inputrec *ir, int repl_ex_nst);
/* Constructor for globsig_t */
-void copy_coupling_state(t_state *statea,t_state *stateb,
- gmx_ekindata_t *ekinda,gmx_ekindata_t *ekindb, t_grpopts* opts);
+void copy_coupling_state(t_state *statea, t_state *stateb,
+ gmx_ekindata_t *ekinda, gmx_ekindata_t *ekindb, t_grpopts* opts);
/* Copy stuff from state A to state B */
void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, t_inputrec *ir,
- t_forcerec *fr, gmx_ekindata_t *ekind,
- t_state *state, t_state *state_global, t_mdatoms *mdatoms,
- t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle,
- gmx_enerdata_t *enerd,tensor force_vir, tensor shake_vir, tensor total_vir,
- tensor pres, rvec mu_tot, gmx_constr_t constr,
- globsig_t *gs,gmx_bool bInterSimGS,
- matrix box, gmx_mtop_t *top_global, real *pcurr,
- int natoms, gmx_bool *bSumEkinhOld, int flags);
+ t_forcerec *fr, gmx_ekindata_t *ekind,
+ t_state *state, t_state *state_global, t_mdatoms *mdatoms,
+ t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle,
+ gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir,
+ tensor pres, rvec mu_tot, gmx_constr_t constr,
+ globsig_t *gs, gmx_bool bInterSimGS,
+ matrix box, gmx_mtop_t *top_global, gmx_bool *bSumEkinhOld, int flags);
/* Compute global variables during integration */
#ifdef __cplusplus
}
#endif
-#endif /* _md_support_h */
+#endif /* _md_support_h */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff