General type used storing statistics about the runs. More...

Collaboration diagram for mod_rate_calculation::association_rate:

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

logical	stop_traj
	if trajectories should stop when most strict reaction criteria met

logical	anal_corr
	if analytical correction should be made due to the presence of long range interactions

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.

Detailed Description

General type used storing statistics about the runs.

Member Data Documentation

◆ anal_corr

logical mod_rate_calculation::association_rate::anal_corr

if analytical correction should be made due to the presence of long range interactions

◆ array_boot_fpt

real ( kind=4 ), dimension (:,:,:), allocatable mod_rate_calculation::association_rate::array_boot_fpt

Array for storing bootstrap of first passage time size (nrun, nb_win, nb_contact ), very large array.

◆ array_bootstrap

integer, dimension (:,:), allocatable mod_rate_calculation::association_rate::array_bootstrap

Array for storing bootstrap for association rate, only windows number need to be save data. size ( nrun, nb_contacts )

◆ array_bootstrap_real

real ( kind=8 ), dimension(:,:), allocatable mod_rate_calculation::association_rate::array_bootstrap_real

Real*8 array for electron_transfer, only 1 contact. Size (nrun, nb_window )

◆ array_mfpt

real( kind=4 ), dimension(:,:), allocatable mod_rate_calculation::association_rate::array_mfpt

array for firt passage time, contains average of fpt

◆ beta

real( kind=8 ), dimension(:,:), allocatable mod_rate_calculation::association_rate::beta

for association, factor of conversion

◆ boot_et

logical mod_rate_calculation::association_rate::boot_et

◆ bootstrap

logical mod_rate_calculation::association_rate::bootstrap

if bootstrap for association rate, firt passage time or bootstrap for electron transfert was required

◆ brate

real ( kind=8) mod_rate_calculation::association_rate::brate

corrective factor dependent of the b and surface

◆ crate

real ( kind=8) mod_rate_calculation::association_rate::crate

◆ escape_prob

real( kind=8 ), dimension(:,:), allocatable mod_rate_calculation::association_rate::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

◆ first_window

real ( kind=4 ) mod_rate_calculation::association_rate::first_window

Used for windows definition, in Angstrom.

◆ format_boot

character*64 mod_rate_calculation::association_rate::format_boot

Format of theses files. Only ascii implemented at the moment.

◆ format_boot_fpt

character*64 mod_rate_calculation::association_rate::format_boot_fpt

◆ format_boot_real

character*64 mod_rate_calculation::association_rate::format_boot_real

◆ fpt

logical mod_rate_calculation::association_rate::fpt

◆ io_boot_fpt

integer mod_rate_calculation::association_rate::io_boot_fpt

◆ io_bootstp

integer mod_rate_calculation::association_rate::io_bootstp

keep file descriptor for a continuous update for later use of bootstrap and mean first time passage

◆ nb_contact

integer mod_rate_calculation::association_rate::nb_contact

◆ nb_window

integer mod_rate_calculation::association_rate::nb_window

define number of windows and number of contact to record

◆ stop_traj

logical mod_rate_calculation::association_rate::stop_traj

if trajectories should stop when most strict reaction criteria met

◆ sumtime

real ( kind=4 ), dimension(:,:), allocatable mod_rate_calculation::association_rate::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.

◆ transform_escape

logical mod_rate_calculation::association_rate::transform_escape

And logical if need to trnasform 4 integer.

◆ width_window

real ( kind=4 ) mod_rate_calculation::association_rate::width_window

◆ window

real ( kind=4 ), dimension(:), allocatable mod_rate_calculation::association_rate::window

window definition, used for monitoring reaction pair

◆ window2

real ( kind=4 ), dimension(:), allocatable mod_rate_calculation::association_rate::window2

The documentation for this type was generated from the following file:

mod_rate_calculation.f90

Public Attributes