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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;
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 */