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41 #include "visibility.h"
46 #include "types/state.h"
52 /* The functions & data structures here determine the content for outputting
53 the .edr file; the file format and actual writing is done with functions
56 /* forward declaration */
57 typedef struct t_mde_delta_h_coll t_mde_delta_h_coll;
60 /* This is the collection of energy averages collected during mdrun, and to
61 be written out to the .edr file. */
65 int ie,iconrmsd,ib,ivol,idens,ipv,ienthalpy;
66 int isvir,ifvir,ipres,ivir,isurft,ipc,itemp,itc,itcb,iu,imu;
68 int nE,nEg,nEc,nTC,nTCP,nU,nNHC;
78 gmx_bool bNHC_trotter;
79 gmx_bool bPrintNHChains;
81 gmx_bool bMu; /* true if dipole is calculated */
91 gmx_bool bEner[F_NRE];
95 FILE *fp_dhdl; /* the dhdl.xvg output file */
96 double *dE; /* energy components for dhdl.xvg output */
97 t_mde_delta_h_coll *dhc; /* the delta U components (raw data + histogram) */
102 /* delta_h block type enum: the kinds of energies written out. */
105 dhbtDH=0, /* delta H BAR energy difference*/
106 dhbtDHDL=1, /* dH/dlambda derivative */
107 dhbtEN, /* System energy */
108 dhbtPV, /* pV term */
109 dhbtEXPANDED, /* expanded ensemble statistics */
115 t_mdebin *init_mdebin(ener_file_t fp_ene,
116 const gmx_mtop_t *mtop,
117 const t_inputrec *ir,
119 /* Initiate MD energy bin and write header to energy file. */
122 FILE *open_dhdl(const char *filename,const t_inputrec *ir,
123 const output_env_t oenv);
124 /* Open the dhdl file for output */
126 /* update the averaging structures. Called every time
127 the energies are evaluated. */
129 void upd_mdebin(t_mdebin *md,
134 gmx_enerdata_t *enerd,
143 gmx_ekindata_t *ekind,
145 gmx_constr_t constr);
148 void upd_mdebin_step(t_mdebin *md);
149 /* Updates only the step count in md */
152 void print_ebin_header(FILE *log,gmx_large_int_t steps,double time,real lamb);
155 void print_ebin(ener_file_t fp_ene,gmx_bool bEne,gmx_bool bDR,gmx_bool bOR,
157 gmx_large_int_t step,double time,
158 int mode,gmx_bool bCompact,
159 t_mdebin *md,t_fcdata *fcd,
160 gmx_groups_t *groups,t_grpopts *opts);
164 /* Between .edr writes, the averages are history dependent,
165 and that history needs to be retained in checkpoints.
166 These functions set/read the energyhistory_t structure
167 that is written to checkpoints in checkpoint.c */
169 /* Set the energyhistory_t data structure from a mdebin structure */
171 void update_energyhistory(energyhistory_t * enerhist,t_mdebin * mdebin);
173 /* Read the energyhistory_t data structure to a mdebin structure*/
175 void restore_energyhistory_from_state(t_mdebin * mdebin,
176 energyhistory_t * enerhist);
182 #endif /* _mdebin_h */