mod_crowder Module Reference

Data Types
type	crowder
	Type to define a crowder. More...

Functions/Subroutines
subroutine	new_sphere_crowder (this, dh_rad, rep_rad, array_dh_rad, array_rep_rad, ionic, rep_bfct, h_size, max_dist)
	Constructor for crowder type.
subroutine	delete_crowder (this)
	Destructor for crowder type.

Function/Subroutine Documentation

delete_crowder()

subroutine mod_crowder::delete_crowder

(

type(crowder)

this

)

Destructor for crowder type.

Parameters

this	: instance of mod_crowder::crowder to be deallocated

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new_sphere_crowder()

subroutine mod_crowder::new_sphere_crowder	(	type(crowder), intent(inout)	this,
		real(kind=8), intent(in)	dh_rad,
		real(kind=8), intent(in)	rep_rad,
		real(kind=8), dimension(:), intent(in)	array_dh_rad,
		real(kind=8), dimension(:), intent(in)	array_rep_rad,
		real(kind=4), intent(in)	ionic,
		real(kind=4), intent(in)	rep_bfct,
		real(kind=4), intent(in)	h_size,
		real(kind=4), intent(in)	max_dist
	)

Constructor for crowder type.

Parameters

this	: instance of mod_crowder::crowder to be initialised.
dh_rad	: Radius of solute used for Debye-Hueckel interactions.
rep_rad	: Radius of solute used for repulsive interactions.
array_dh_rad	: array of Debye-Hueckel radii for all solute types.
array_rep_rad	: array of repulsive radii for all solute types.
ionic	: ionic strength used in Debye-Hueckel interaction terms.
rep_bfct	: factor used in calculating repulsive interactions.
h_size	: the bin_width used in the 1D arrays that store analytical interactions.
max_dist	: the maximum distance over which analytical interactions should be calculated. (set to half smallest box dimension minus 5 Ang).

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