mod_compute_crowder_sdamm Module Reference

Functions/Subroutines
subroutine	force_crowder_sdamm (tab_protein, geom, nb_prot, param_force_energy, all_force)
	Subroutine that loops through all crowder molecule pairs and calculates forces. Parallelised via OpemMP Returns force array for all solutes.
subroutine	pair_force_crowder_sdamm (crowd1, crowd2, type_cr1, type_cr2, dist, pos_relat, ff1, ff2)

Function/Subroutine Documentation

force_crowder_sdamm()

subroutine mod_compute_crowder_sdamm::force_crowder_sdamm	(	type(array_protein_type), intent(in)	tab_protein,
		type(geometry), intent(in)	geom,
		integer, intent(in)	nb_prot,
		type(type_force_energy), intent(in)	param_force_energy,
		real(kind=8), dimension(:,:), intent(inout)	all_force
	)

Subroutine that loops through all crowder molecule pairs and calculates forces. Parallelised via OpemMP Returns force array for all solutes.

Parameters

tab_protein	: instance of mod_array_protein::array_protein_type
geom	: instance of mod_geometry::geometry
nb_prot

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pair_force_crowder_sdamm()

subroutine mod_compute_crowder_sdamm::pair_force_crowder_sdamm	(	type(protein), intent(in)	crowd1,
		type(protein), intent(in)	crowd2,
		integer, intent(in)	type_cr1,
		integer, intent(in)	type_cr2,
		real(kind=8), intent(in)	dist,
		real(kind=8), dimension(3), intent(in)	pos_relat,
		real(kind=8), dimension(3), intent(out)	ff1,
		real(kind=8), dimension(3), intent(out)	ff2
	)

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