Arrays for 1, 2 and 3 dimensional residence time and radial distribution function with sdamm. More...

Collaboration diagram for mod_residencetime::residence_time:

Public Attributes
integer	enum_rt
	type of the residence time : rt_off, rt_distance, rt_plan or rt_resid3d
real(kind=4), dimension(:, :), allocatable	resid_plan
	array for 2D residence time, use x-y plan
real(kind=4), dimension(:), allocatable	resid_dist
	array for 1D, store only the distance
real(kind=4), dimension(:, :, :), allocatable	rdf
	for radial distribution function, only sdamm
real(kind=4), dimension(:,:,:), allocatable	resid_3d
	array for 3D residence time
integer	format_resid3d
	only for 3d, format of the grid, 0 : binary, 1 : ascii, default 0

integer	fixed_bin_size
	parameter for the grid
real(kind=4)	xcell
real(kind=4)	ycell
real(kind=4)	zcell
integer	nb_xcell
integer	nb_ycell
integer	nb_zcell

logical	pair_proteins
	If more than one tpye of solutes is present in sdamm.
integer	nb_pairs

real(kind=4)	x_origin
	origin of the grid
real(kind=4)	y_origin
real(kind=4)	z_origin

Detailed Description

Arrays for 1, 2 and 3 dimensional residence time and radial distribution function with sdamm.

3D arrays are printed in a UHBD grid format, others in the standard output file

Arrays are updated every steps in sda_2proteins, only one step over 5 ( hardcoded with sdamm )
Update must be thread-safe, use of ATOMIC section for a minimum overhead

Radial distribution function can be computed with different types of solutes

Todo: correct the normalisation of rdf with different types of solutes

If a 3 dimensional array is computed, 2 and 1 D residence time will be printed

Todo: check if resid 3d / 2d with sdamm is possible

Member Data Documentation

◆ enum_rt

integer mod_residencetime::residence_time::enum_rt

type of the residence time : rt_off, rt_distance, rt_plan or rt_resid3d

◆ fixed_bin_size

integer mod_residencetime::residence_time::fixed_bin_size

parameter for the grid

◆ format_resid3d

integer mod_residencetime::residence_time::format_resid3d

only for 3d, format of the grid, 0 : binary, 1 : ascii, default 0

◆ nb_pairs

integer mod_residencetime::residence_time::nb_pairs

◆ nb_xcell

integer mod_residencetime::residence_time::nb_xcell

◆ nb_ycell

integer mod_residencetime::residence_time::nb_ycell

◆ nb_zcell

integer mod_residencetime::residence_time::nb_zcell

◆ pair_proteins

logical mod_residencetime::residence_time::pair_proteins

If more than one tpye of solutes is present in sdamm.

◆ rdf

real ( kind=4 ), dimension( :, :, : ), allocatable mod_residencetime::residence_time::rdf

for radial distribution function, only sdamm

different types possible ( ntype*(ntype+1)/2, nb_window )

◆ resid_3d

real ( kind=4 ), dimension(:,:,:), allocatable mod_residencetime::residence_time::resid_3d

array for 3D residence time

◆ resid_dist

real ( kind=4 ), dimension ( : ), allocatable mod_residencetime::residence_time::resid_dist

array for 1D, store only the distance

◆ resid_plan

real ( kind=4 ), dimension ( :, : ), allocatable mod_residencetime::residence_time::resid_plan

array for 2D residence time, use x-y plan

◆ x_origin

real ( kind=4 ) mod_residencetime::residence_time::x_origin

origin of the grid

◆ xcell

real ( kind=4 ) mod_residencetime::residence_time::xcell

◆ y_origin

real ( kind=4 ) mod_residencetime::residence_time::y_origin

◆ ycell

real ( kind=4 ) mod_residencetime::residence_time::ycell

◆ z_origin

real ( kind=4 ) mod_residencetime::residence_time::z_origin

◆ zcell

real ( kind=4 ) mod_residencetime::residence_time::zcell

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

mod_ResidenceTime.f90

Public Attributes