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44 #include "../fileio/enxio.h"
45 #include "types/state.h"
51 /* The functions & data structures here determine the content for outputting
52 the .edr file; the file format and actual writing is done with functions
55 /* forward declaration */
56 typedef struct t_mde_delta_h_coll t_mde_delta_h_coll;
59 /* This is the collection of energy averages collected during mdrun, and to
60 be written out to the .edr file. */
64 int ie, iconrmsd, ib, ivol, idens, ipv, ienthalpy;
65 int isvir, ifvir, ipres, ivir, isurft, ipc, itemp, itc, itcb, iu, imu;
67 int nE, nEg, nEc, nTC, nTCP, nU, nNHC;
77 gmx_bool bNHC_trotter;
78 gmx_bool bPrintNHChains;
80 gmx_bool bMu; /* true if dipole is calculated */
90 gmx_bool bEner[F_NRE];
94 FILE *fp_dhdl; /* the dhdl.xvg output file */
95 double *dE; /* energy components for dhdl.xvg output */
96 t_mde_delta_h_coll *dhc; /* the delta U components (raw data + histogram) */
101 /* delta_h block type enum: the kinds of energies written out. */
104 dhbtDH = 0, /* delta H BAR energy difference*/
105 dhbtDHDL = 1, /* dH/dlambda derivative */
106 dhbtEN, /* System energy */
107 dhbtPV, /* pV term */
108 dhbtEXPANDED, /* expanded ensemble statistics */
114 t_mdebin *init_mdebin(ener_file_t fp_ene,
115 const gmx_mtop_t *mtop,
116 const t_inputrec *ir,
118 /* Initiate MD energy bin and write header to energy file. */
120 FILE *open_dhdl(const char *filename, const t_inputrec *ir,
121 const output_env_t oenv);
122 /* Open the dhdl file for output */
124 /* update the averaging structures. Called every time
125 the energies are evaluated. */
126 void upd_mdebin(t_mdebin *md,
131 gmx_enerdata_t *enerd,
140 gmx_ekindata_t *ekind,
142 gmx_constr_t constr);
144 void upd_mdebin_step(t_mdebin *md);
145 /* Updates only the step count in md */
147 void print_ebin_header(FILE *log, gmx_int64_t steps, double time, real lamb);
149 void print_ebin(ener_file_t fp_ene, gmx_bool bEne, gmx_bool bDR, gmx_bool bOR,
151 gmx_int64_t step, double time,
152 int mode, gmx_bool bCompact,
153 t_mdebin *md, t_fcdata *fcd,
154 gmx_groups_t *groups, t_grpopts *opts);
158 /* Between .edr writes, the averages are history dependent,
159 and that history needs to be retained in checkpoints.
160 These functions set/read the energyhistory_t structure
161 that is written to checkpoints in checkpoint.c */
163 /* Set the energyhistory_t data structure from a mdebin structure */
164 void update_energyhistory(energyhistory_t * enerhist, t_mdebin * mdebin);
166 /* Read the energyhistory_t data structure to a mdebin structure*/
167 void restore_energyhistory_from_state(t_mdebin * mdebin,
168 energyhistory_t * enerhist);
174 #endif /* _mdebin_h */