/* forward declaration */
typedef struct t_mde_delta_h_coll t_mde_delta_h_coll;
+
/* This is the collection of energy averages collected during mdrun, and to
be written out to the .edr file. */
typedef struct {
char **print_grpnms;
FILE *fp_dhdl; /* the dhdl.xvg output file */
+ double *dE; /* energy components for dhdl.xvg output */
t_mde_delta_h_coll *dhc; /* the delta U components (raw data + histogram) */
real *temperatures;
} t_mdebin;
+
+/* delta_h block type enum: the kinds of energies written out. */
+enum
+{
+ dhbtDH=0, /* delta H BAR energy difference*/
+ dhbtDHDL=1, /* dH/dlambda derivative */
+ dhbtEN, /* System energy */
+ dhbtPV, /* pV term */
+ dhbtEXPANDED, /* expanded ensemble statistics */
+ dhbtNR
+};
+
+
+
t_mdebin *init_mdebin(ener_file_t fp_ene,
const gmx_mtop_t *mtop,
const t_inputrec *ir,