SDA (SDA flex)  7.2
Simulation of Diffusional Association
Functions/Subroutines
mod_init_position Module Reference

Groups functions for intialisation of position.
Include all random_position subroutines. More...

Functions/Subroutines

subroutine init_position_protein (tab_protein, type_calc, geom, dist, iflex, current_conf, p_restart, current_occur, n_repeat_occur)
 Initialize the position of the protein at each run.
. More...
 
subroutine random_pos_orient (prot, geom, t_calc)
 Set random position and orientation for one protein. More...
 
subroutine, private random_position_xyz (geom, rtry, opt_fixed_z)
 Called by random_pos_orient, depending on the geometry. More...
 
subroutine, private random_position_sphere (rtry, start_pos)
 Called by random_pos_orient. More...
 
subroutine, private random_position_halfsphere (rtry, start_pos, min_height)
 Called by random_pos_orient. More...
 
subroutine, private random_orientation (rot_try)
 Called by random_pos_orient. More...
 

Detailed Description

Groups functions for intialisation of position.
Include all random_position subroutines.

Do not define objects

Function/Subroutine Documentation

◆ init_position_protein()

subroutine mod_init_position::init_position_protein ( type ( array_protein_type tab_protein,
type ( type_calculation ), intent(in)  type_calc,
type ( geometry ), intent(in)  geom,
real ( kind=4 ), intent(out)  dist,
logical, intent(in)  iflex,
integer  current_conf,
type ( record ), pointer  p_restart,
integer  current_occur,
integer, intent(in)  n_repeat_occur 
)

Initialize the position of the protein at each run.
.

Used only by sda_2proteins Work with a restart for sda_koff
Otherwise generate a random position and orientation
Should be thread-safe ...normally...

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◆ random_orientation()

subroutine, private mod_init_position::random_orientation ( real ( kind=8 ), dimension ( 3, 3 ), intent(out)  rot_try)
private

Called by random_pos_orient.

Here independent of the geometry

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◆ random_pos_orient()

subroutine mod_init_position::random_pos_orient ( type ( protein prot,
type ( geometry ), intent(in)  geom,
type ( type_calculation ), intent(in)  t_calc 
)

Set random position and orientation for one protein.

Only this function should be called
Take into account the geometry and the type of calculation
If a surface is present with a sphere geometry, the position is chosen on the positive half-sphere ( with hardcoded parameter see random_position_halfsphere )

Parameters
prot: instance of protein
geom: instance of mod_geometry::geometry
t_calc: instance pf type_calculation
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◆ random_position_halfsphere()

subroutine, private mod_init_position::random_position_halfsphere ( real ( kind=8 ), dimension ( 3 ), intent(out)  rtry,
real ( kind=4 ), intent(in)  start_pos,
real ( kind=4 )  min_height 
)
private

Called by random_pos_orient.

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◆ random_position_sphere()

subroutine, private mod_init_position::random_position_sphere ( real ( kind=8 ), dimension ( 3 ), intent(out)  rtry,
real ( kind=4 ), intent(in)  start_pos 
)
private

Called by random_pos_orient.

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◆ random_position_xyz()

subroutine, private mod_init_position::random_position_xyz ( type ( geometry ), intent(in)  geom,
real ( kind=8 ), dimension ( 3 ), intent(out)  rtry,
real ( kind=4 ), optional  opt_fixed_z 
)
private

Called by random_pos_orient, depending on the geometry.

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