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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 */