Arrays for 1, 2 and 3 dimensional residence time and radial distribution function with sdamm. More...
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 More... | |
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 |
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
If a 3 dimensional array is computed, 2 and 1 D residence time will be printed
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 )