General type used storing statistics about the runs. More...
Public Attributes | |
real(kind=8), dimension(:,:), allocatable | escape_prob |
global array for assocation rate and electron transfert. Keep the average in a 2d array ( nb_window, nb_contact ) need double accuracy when used for electron transfer | |
real(kind=8), dimension(:,:), allocatable | beta |
for association, factor of conversion | |
real(kind=4), dimension(:,:), allocatable | sumtime |
Sum of time, sumtime by default for all calculation can use this array with sdamm case ( Xiaofeng CYP ), always escpae_prob, beta and sumtime allocated/deallocated together. | |
real(kind=4), dimension(:,:), allocatable | array_mfpt |
array for firt passage time, contains average of fpt | |
real(kind=4), dimension(:), allocatable | window |
window definition, used for monitoring reaction pair | |
real(kind=4), dimension(:), allocatable | window2 |
real(kind=8) | brate |
corrective factor dependent of the b and surface | |
real(kind=8) | crate |
real(kind=4) | first_window |
Used for windows definition, in Angstrom. | |
real(kind=4) | width_window |
integer | nb_window |
define number of windows and number of contact to record | |
integer | nb_contact |
integer | io_bootstp |
keep file descriptor for a continuous update for later use of bootstrap and mean first time passage | |
integer | io_boot_fpt |
logical | bootstrap |
if bootstrap for association rate, firt passage time or bootstrap for electron transfert was required | |
logical | fpt |
logical | boot_et |
character *64 | format_boot |
Format of theses files. Only ascii implemented at the moment. | |
character *64 | format_boot_fpt |
character *64 | format_boot_real |
integer, dimension(:,:), allocatable | array_bootstrap |
Array for storing bootstrap for association rate, only windows number need to be save data. size ( nrun, nb_contacts ) | |
real(kind=8), dimension(:,:), allocatable | array_bootstrap_real |
Real*8 array for electron_transfer, only 1 contact. Size (nrun, nb_window ) | |
real(kind=4), dimension(:,:,:), allocatable | array_boot_fpt |
Array for storing bootstrap of first passage time size (nrun, nb_win, nb_contact ), very large array. | |
logical | transform_escape |
And logical if need to trnasform 4 integer. | |
General type used storing statistics about the runs.