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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/enerdata.h"
46 class energyhistory_t;
47 struct gmx_ekindata_t;
48 struct gmx_enerdata_t;
50 struct gmx_output_env_t;
63 extern const char *egrp_nm[egNR+1];
65 /* The functions & data structures here determine the content for outputting
66 the .edr file; the file format and actual writing is done with functions
69 /* forward declaration */
70 typedef struct t_mde_delta_h_coll t_mde_delta_h_coll;
73 /* This is the collection of energy averages collected during mdrun, and to
74 be written out to the .edr file. */
75 typedef struct t_mdebin {
78 int ie, iconrmsd, ib, ivol, idens, ipv, ienthalpy;
79 int isvir, ifvir, ipres, ivir, isurft, ipc, itemp, itc, itcb, iu, imu;
81 int nE, nEg, nEc, nTC, nTCP, nU, nNHC;
90 gmx_bool bNHC_trotter;
91 gmx_bool bPrintNHChains;
93 gmx_bool bMu; /* true if dipole is calculated */
100 gmx_bool bEner[F_NRE];
101 gmx_bool bEInd[egNR];
104 FILE *fp_dhdl; /* the dhdl.xvg output file */
105 double *dE; /* energy components for dhdl.xvg output */
106 t_mde_delta_h_coll *dhc; /* the delta U components (raw data + histogram) */
111 /* delta_h block type enum: the kinds of energies written out. */
114 dhbtDH = 0, /* delta H BAR energy difference*/
115 dhbtDHDL = 1, /* dH/dlambda derivative */
116 dhbtEN, /* System energy */
117 dhbtPV, /* pV term */
118 dhbtEXPANDED, /* expanded ensemble statistics */
124 t_mdebin *init_mdebin(ener_file_t fp_ene,
125 const gmx_mtop_t *mtop,
126 const t_inputrec *ir,
128 /* Initiate MD energy bin and write header to energy file. */
131 void done_mdebin(t_mdebin *mdebin);
133 FILE *open_dhdl(const char *filename, const t_inputrec *ir,
134 const gmx_output_env_t *oenv);
135 /* Open the dhdl file for output */
137 /* update the averaging structures. Called every time
138 the energies are evaluated. */
139 void upd_mdebin(t_mdebin *md,
144 gmx_enerdata_t *enerd,
153 gmx_ekindata_t *ekind,
155 const gmx::Constraints *constr);
157 void upd_mdebin_step(t_mdebin *md);
158 /* Updates only the step count in md */
160 void print_ebin_header(FILE *log, gmx_int64_t steps, double time);
162 void print_ebin(ener_file_t fp_ene, gmx_bool bEne, gmx_bool bDR, gmx_bool bOR,
164 gmx_int64_t step, double time,
166 t_mdebin *md, t_fcdata *fcd,
167 gmx_groups_t *groups, t_grpopts *opts,
172 /* Between .edr writes, the averages are history dependent,
173 and that history needs to be retained in checkpoints.
174 These functions set/read the energyhistory_t class
175 that is written to checkpoints in checkpoint.c */
177 /* Set the energyhistory_t data from a mdebin structure */
178 void update_energyhistory(energyhistory_t * enerhist, const t_mdebin * mdebin);
180 /* Read the energyhistory_t data to a mdebin structure*/
181 void restore_energyhistory_from_state(t_mdebin * mdebin,
182 const energyhistory_t * enerhist);