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37 #ifndef GMX_MDLIB_MDEBIN_H
38 #define GMX_MDLIB_MDEBIN_H
42 #include "gromacs/fileio/enxio.h"
43 #include "gromacs/mdlib/ebin.h"
44 #include "gromacs/mdtypes/forcerec.h"
46 class energyhistory_t
;
48 struct gmx_ekindata_t
;
50 struct gmx_output_env_t
;
62 /* The functions & data structures here determine the content for outputting
63 the .edr file; the file format and actual writing is done with functions
66 /* forward declaration */
67 typedef struct t_mde_delta_h_coll t_mde_delta_h_coll
;
70 /* This is the collection of energy averages collected during mdrun, and to
71 be written out to the .edr file. */
72 typedef struct t_mdebin
{
75 int ie
, iconrmsd
, ib
, ivol
, idens
, ipv
, ienthalpy
;
76 int isvir
, ifvir
, ipres
, ivir
, isurft
, ipc
, itemp
, itc
, itcb
, iu
, imu
;
78 int nE
, nEg
, nEc
, nTC
, nTCP
, nU
, nNHC
;
87 gmx_bool bNHC_trotter
;
88 gmx_bool bPrintNHChains
;
90 gmx_bool bMu
; /* true if dipole is calculated */
97 gmx_bool bEner
[F_NRE
];
101 FILE *fp_dhdl
; /* the dhdl.xvg output file */
102 double *dE
; /* energy components for dhdl.xvg output */
103 t_mde_delta_h_coll
*dhc
; /* the delta U components (raw data + histogram) */
108 /* delta_h block type enum: the kinds of energies written out. */
111 dhbtDH
= 0, /* delta H BAR energy difference*/
112 dhbtDHDL
= 1, /* dH/dlambda derivative */
113 dhbtEN
, /* System energy */
114 dhbtPV
, /* pV term */
115 dhbtEXPANDED
, /* expanded ensemble statistics */
121 t_mdebin
*init_mdebin(ener_file_t fp_ene
,
122 const gmx_mtop_t
*mtop
,
123 const t_inputrec
*ir
,
125 /* Initiate MD energy bin and write header to energy file. */
128 void done_mdebin(t_mdebin
*mdebin
);
130 FILE *open_dhdl(const char *filename
, const t_inputrec
*ir
,
131 const gmx_output_env_t
*oenv
);
132 /* Open the dhdl file for output */
134 /* update the averaging structures. Called every time
135 the energies are evaluated. */
136 void upd_mdebin(t_mdebin
*md
,
141 gmx_enerdata_t
*enerd
,
150 gmx_ekindata_t
*ekind
,
154 void upd_mdebin_step(t_mdebin
*md
);
155 /* Updates only the step count in md */
157 void print_ebin_header(FILE *log
, gmx_int64_t steps
, double time
);
159 void print_ebin(ener_file_t fp_ene
, gmx_bool bEne
, gmx_bool bDR
, gmx_bool bOR
,
161 gmx_int64_t step
, double time
,
163 t_mdebin
*md
, t_fcdata
*fcd
,
164 gmx_groups_t
*groups
, t_grpopts
*opts
,
169 /* Between .edr writes, the averages are history dependent,
170 and that history needs to be retained in checkpoints.
171 These functions set/read the energyhistory_t class
172 that is written to checkpoints in checkpoint.c */
174 /* Set the energyhistory_t data from a mdebin structure */
175 void update_energyhistory(energyhistory_t
* enerhist
, const t_mdebin
* mdebin
);
177 /* Read the energyhistory_t data to a mdebin structure*/
178 void restore_energyhistory_from_state(t_mdebin
* mdebin
,
179 const energyhistory_t
* enerhist
);