solva_SDA.f90 File Reference

Functions/Subroutines
subroutine	solva (na, x, a, acc, probe)
	Compute solvent accessibility. More...

Function/Subroutine Documentation

solva()

subroutine solva	(	integer, intent(in)	na,
		real ( kind=8 ), dimension(:,:), intent(in)	x,
		real ( kind=8 ), dimension(:), intent(in)	a,
		real ( kind=8 ), dimension(:), intent(out)	acc,
		real ( kind=4 ), intent(in)	probe
	)

Compute solvent accessibility.

Compute the solvant accessibility, used to determine which atoms will be keep in sda ( with a solvent accessibility > threshold )
This version is free of use
This version use OpenMP

Parameters

na	: number ofatoms
x	: array with the position of atoms
a	: array with the Van der Walls radius of each atom
acc	: retrun the solvent accessibility for all atoms
probe	: water probe