SDA  7.1
Simulation of Diffusional Association
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mod_residencetime::residence_time Type Reference

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 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
 

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

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

Member Data Documentation

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 )


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