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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;
82 gmx_bool bEner[F_NRE];
86 FILE *fp_dhdl; /* the dhdl.xvg output file */
87 gmx_bool dhdl_derivatives; /* whether to write the derivatives to dhdl.xvg */
88 t_mde_delta_h_coll *dhc; /* the BAR delta U (raw data + histogram) */
91 t_mdebin *init_mdebin(ener_file_t fp_ene,
92 const gmx_mtop_t *mtop,
95 /* Initiate MD energy bin and write header to energy file. */
97 FILE *open_dhdl(const char *filename,const t_inputrec *ir,
98 const output_env_t oenv);
99 /* Open the dhdl file for output */
101 /* update the averaging structures. Called every time
102 the energies are evaluated. */
103 void upd_mdebin(t_mdebin *md,
108 gmx_enerdata_t *enerd,
115 gmx_ekindata_t *ekind,
117 gmx_constr_t constr);
119 void upd_mdebin_step(t_mdebin *md);
120 /* Updates only the step count in md */
122 void print_ebin_header(FILE *log,gmx_large_int_t steps,double time,real lamb);
124 void print_ebin(ener_file_t fp_ene,gmx_bool bEne,gmx_bool bDR,gmx_bool bOR,
126 gmx_large_int_t step,double time,
127 int mode,gmx_bool bCompact,
128 t_mdebin *md,t_fcdata *fcd,
129 gmx_groups_t *groups,t_grpopts *opts);
133 /* Between .edr writes, the averages are history dependent,
134 and that history needs to be retained in checkpoints.
135 These functions set/read the energyhistory_t structure
136 that is written to checkpoints in checkpoint.c */
138 /* Set the energyhistory_t data structure from a mdebin structure */
139 void update_energyhistory(energyhistory_t * enerhist,t_mdebin * mdebin);
141 /* Read the energyhistory_t data structure to a mdebin structure*/
142 void restore_energyhistory_from_state(t_mdebin * mdebin,
143 energyhistory_t * enerhist);
149 #endif /* _mdebin_h */