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. .
subroutine	random_pos_orient (prot, geom, t_calc)
	Set random position and orientation for one protein.
subroutine	random_pos_orient_nambox (prot1, prot2, geom, t_calc)
subroutine, private	random_position_xyz (geom, rtry, opt_fixed_z)
	Called by random_pos_orient, depending on the geometry.
subroutine, private	random_position_sphere (rtry, start_pos)
	Called by random_pos_orient.
subroutine, private	random_position_halfsphere (rtry, start_pos, min_height)
	Called by random_pos_orient.
subroutine, private	random_orientation (rot_try)
	Called by random_pos_orient.

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_pos_orient_nambox()

subroutine mod_init_position::random_pos_orient_nambox	(	type ( protein )	prot1,
		type ( protein )	prot2,
		type ( geometry ), intent(in)	geom,
		type ( type_calculation ), intent(in)	t_calc )

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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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