of the histogram */
unsigned int maxbin[2]; /* highest bin number with data */
- int type; /* the block type according to dhbtDH, etc. */
- int derivative; /* The derivative direction (as an index in the lambda
- vector) if this delta_h contains derivatives */
- double* lambda; /* lambda vector (or NULL if not applicable) */
- int nlambda; /* length of the lambda vector */
- gmx_bool written; /* whether this data has already been written out */
+ int type; /* the block type according to dhbtDH, etc. */
+ int derivative; /* The derivative direction (as an index in the lambda
+ vector) if this delta_h contains derivatives */
+ double* lambda; /* lambda vector (or NULL if not applicable) */
+ int nlambda; /* length of the lambda vector */
+ bool written; /* whether this data has already been written out */
int64_t subblock_meta_l[5]; /* metadata for an mdebin subblock for
I/O: for histogram counts, etc.*/
t_mde_delta_h* dh_expanded; /* expanded ensemble output block (pointer
into dh) */
- double start_time; /* start time of the current dh collection */
- double delta_time; /* time difference between samples */
- gmx_bool start_time_set; /* whether the start time has been set */
- double start_lambda; /* starting lambda for continuous motion of state*/
- double delta_lambda; /* delta lambda, for continuous motion of state */
- double temperature; /* the temperature of the samples*/
+ double start_time; /* start time of the current dh collection */
+ double delta_time; /* time difference between samples */
+ bool start_time_set; /* whether the start time has been set */
+ double start_lambda; /* starting lambda for continuous motion of state*/
+ double delta_lambda; /* delta lambda, for continuous motion of state */
+ double temperature; /* the temperature of the samples*/
double* native_lambda_vec; /* The lambda vector describing the current
lambda state if it is set (NULL otherwise) */