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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;
57 /* This is the collection of energy averages collected during mdrun, and to
58 be written out to the .edr file. */
62 int ie, iconrmsd, ib, ivol, idens, ipv, ienthalpy;
63 int isvir, ifvir, ipres, ivir, isurft, ipc, itemp, itc, itcb, iu, imu;
65 int nE, nEg, nEc, nTC, nTCP, nU, nNHC;
75 gmx_bool bNHC_trotter;
76 gmx_bool bPrintNHChains;
78 gmx_bool bMu; /* true if dipole is calculated */
88 gmx_bool bEner[F_NRE];
92 FILE *fp_dhdl; /* the dhdl.xvg output file */
93 double *dE; /* energy components for dhdl.xvg output */
94 t_mde_delta_h_coll *dhc; /* the delta U components (raw data + histogram) */
99 /* delta_h block type enum: the kinds of energies written out. */
102 dhbtDH = 0, /* delta H BAR energy difference*/
103 dhbtDHDL = 1, /* dH/dlambda derivative */
104 dhbtEN, /* System energy */
105 dhbtPV, /* pV term */
106 dhbtEXPANDED, /* expanded ensemble statistics */
112 t_mdebin *init_mdebin(ener_file_t fp_ene,
113 const gmx_mtop_t *mtop,
114 const t_inputrec *ir,
116 /* Initiate MD energy bin and write header to energy file. */
118 FILE *open_dhdl(const char *filename, const t_inputrec *ir,
119 const output_env_t oenv);
120 /* Open the dhdl file for output */
122 /* update the averaging structures. Called every time
123 the energies are evaluated. */
124 void upd_mdebin(t_mdebin *md,
129 gmx_enerdata_t *enerd,
138 gmx_ekindata_t *ekind,
140 gmx_constr_t constr);
142 void upd_mdebin_step(t_mdebin *md);
143 /* Updates only the step count in md */
145 void print_ebin_header(FILE *log, gmx_large_int_t steps, double time, real lamb);
147 void print_ebin(ener_file_t fp_ene, gmx_bool bEne, gmx_bool bDR, gmx_bool bOR,
149 gmx_large_int_t step, double time,
150 int mode, gmx_bool bCompact,
151 t_mdebin *md, t_fcdata *fcd,
152 gmx_groups_t *groups, t_grpopts *opts);
156 /* Between .edr writes, the averages are history dependent,
157 and that history needs to be retained in checkpoints.
158 These functions set/read the energyhistory_t structure
159 that is written to checkpoints in checkpoint.c */
161 /* Set the energyhistory_t data structure from a mdebin structure */
162 void update_energyhistory(energyhistory_t * enerhist, t_mdebin * mdebin);
164 /* Read the energyhistory_t data structure to a mdebin structure*/
165 void restore_energyhistory_from_state(t_mdebin * mdebin,
166 energyhistory_t * enerhist);
172 #endif /* _mdebin_h */