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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, 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 _mdebin_h
#define _mdebin_h
#include <stdio.h>
#include "gromacs/fileio/enxio.h"
#include "gromacs/legacyheaders/ebin.h"
#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/legacyheaders/types/state.h"
#ifdef __cplusplus
extern "C" {
#endif
/* The functions & data structures here determine the content for outputting
the .edr file; the file format and actual writing is done with functions
defined in enxio.h */
/* forward declaration */
typedef struct t_mde_delta_h_coll t_mde_delta_h_coll;
/* This is the collection of energy averages collected during mdrun, and to
be written out to the .edr file. */
typedef struct {
double delta_t;
t_ebin *ebin;
int ie, iconrmsd, ib, ivol, idens, ipv, ienthalpy;
int isvir, ifvir, ipres, ivir, isurft, ipc, itemp, itc, itcb, iu, imu;
int ivcos, ivisc;
int nE, nEg, nEc, nTC, nTCP, nU, nNHC;
int *igrp;
char **grpnms;
int mde_n, mdeb_n;
real *tmp_r;
rvec *tmp_v;
gmx_bool bConstr;
gmx_bool bConstrVir;
gmx_bool bTricl;
gmx_bool bDynBox;
gmx_bool bNHC_trotter;
gmx_bool bPrintNHChains;
gmx_bool bMTTK;
gmx_bool bMu; /* true if dipole is calculated */
gmx_bool bDiagPres;
gmx_bool bVir;
gmx_bool bPress;
gmx_bool bSurft;
int f_nre;
int epc;
real ref_p;
int etc;
int nCrmsd;
gmx_bool bEner[F_NRE];
gmx_bool bEInd[egNR];
char **print_grpnms;
FILE *fp_dhdl; /* the dhdl.xvg output file */
double *dE; /* energy components for dhdl.xvg output */
t_mde_delta_h_coll *dhc; /* the delta U components (raw data + histogram) */
real *temperatures;
} t_mdebin;
/* delta_h block type enum: the kinds of energies written out. */
enum
{
dhbtDH = 0, /* delta H BAR energy difference*/
dhbtDHDL = 1, /* dH/dlambda derivative */
dhbtEN, /* System energy */
dhbtPV, /* pV term */
dhbtEXPANDED, /* expanded ensemble statistics */
dhbtNR
};
t_mdebin *init_mdebin(ener_file_t fp_ene,
const gmx_mtop_t *mtop,
const t_inputrec *ir,
FILE *fp_dhdl);
/* Initiate MD energy bin and write header to energy file. */
FILE *open_dhdl(const char *filename, const t_inputrec *ir,
const output_env_t oenv);
/* Open the dhdl file for output */
/* update the averaging structures. Called every time
the energies are evaluated. */
void upd_mdebin(t_mdebin *md,
gmx_bool bDoDHDL,
gmx_bool bSum,
double time,
real tmass,
gmx_enerdata_t *enerd,
t_state *state,
t_lambda *fep,
t_expanded *expand,
matrix lastbox,
tensor svir,
tensor fvir,
tensor vir,
tensor pres,
gmx_ekindata_t *ekind,
rvec mu_tot,
gmx_constr_t constr);
void upd_mdebin_step(t_mdebin *md);
/* Updates only the step count in md */
void print_ebin_header(FILE *log, gmx_int64_t steps, double time, real lamb);
void print_ebin(ener_file_t fp_ene, gmx_bool bEne, gmx_bool bDR, gmx_bool bOR,
FILE *log,
gmx_int64_t step, double time,
int mode, gmx_bool bCompact,
t_mdebin *md, t_fcdata *fcd,
gmx_groups_t *groups, t_grpopts *opts);
/* Between .edr writes, the averages are history dependent,
and that history needs to be retained in checkpoints.
These functions set/read the energyhistory_t structure
that is written to checkpoints in checkpoint.c */
/* Set the energyhistory_t data structure from a mdebin structure */
void update_energyhistory(energyhistory_t * enerhist, t_mdebin * mdebin);
/* Read the energyhistory_t data structure to a mdebin structure*/
void restore_energyhistory_from_state(t_mdebin * mdebin,
energyhistory_t * enerhist);
#ifdef __cplusplus
}
#endif
#endif /* _mdebin_h */
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