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43 #include "types/state.h"
49 /* The functions & data structures here determine the content for outputting
50 the .edr file; the file format and actual writing is done with functions
53 /* forward declaration */
54 typedef struct t_mde_delta_h_coll t_mde_delta_h_coll
;
56 /* This is the collection of energy averages collected during mdrun, and to
57 be written out to the .edr file. */
61 int ie
,iconrmsd
,ib
,ivol
,idens
,ipv
,ienthalpy
;
62 int isvir
,ifvir
,ipres
,ivir
,isurft
,ipc
,itemp
,itc
,itcb
,iu
,imu
;
64 int nE
,nEg
,nEc
,nTC
,nTCP
,nU
,nNHC
;
74 gmx_bool bNHC_trotter
;
75 gmx_bool bPrintNHChains
;
77 gmx_bool bMu
; /* true if dipole is calculated */
87 gmx_bool bEner
[F_NRE
];
91 FILE *fp_dhdl
; /* the dhdl.xvg output file */
92 t_mde_delta_h_coll
*dhc
; /* the delta U components (raw data + histogram) */
96 t_mdebin
*init_mdebin(ener_file_t fp_ene
,
97 const gmx_mtop_t
*mtop
,
100 /* Initiate MD energy bin and write header to energy file. */
102 FILE *open_dhdl(const char *filename
,const t_inputrec
*ir
,
103 const output_env_t oenv
);
104 /* Open the dhdl file for output */
106 /* update the averaging structures. Called every time
107 the energies are evaluated. */
108 void upd_mdebin(t_mdebin
*md
,
113 gmx_enerdata_t
*enerd
,
122 gmx_ekindata_t
*ekind
,
124 gmx_constr_t constr
);
126 void upd_mdebin_step(t_mdebin
*md
);
127 /* Updates only the step count in md */
129 void print_ebin_header(FILE *log
,gmx_large_int_t steps
,double time
,real lamb
);
131 void print_ebin(ener_file_t fp_ene
,gmx_bool bEne
,gmx_bool bDR
,gmx_bool bOR
,
133 gmx_large_int_t step
,double time
,
134 int mode
,gmx_bool bCompact
,
135 t_mdebin
*md
,t_fcdata
*fcd
,
136 gmx_groups_t
*groups
,t_grpopts
*opts
);
140 /* Between .edr writes, the averages are history dependent,
141 and that history needs to be retained in checkpoints.
142 These functions set/read the energyhistory_t structure
143 that is written to checkpoints in checkpoint.c */
145 /* Set the energyhistory_t data structure from a mdebin structure */
146 void update_energyhistory(energyhistory_t
* enerhist
,t_mdebin
* mdebin
);
148 /* Read the energyhistory_t data structure to a mdebin structure*/
149 void restore_energyhistory_from_state(t_mdebin
* mdebin
,
150 energyhistory_t
* enerhist
);
156 #endif /* _mdebin_h */