mod_compute_analytic_sdamm Module Reference

Functions/Subroutines
subroutine	force_analytic_dh_sdamm (tab_prot, geom, nb_prot, param_force_energy, all_force, all_torque)
	Compute force with analytic function.
subroutine	pair_force_full_analytic_sdamm (prot1, prot2, pos_relat, type_p1, type_p2, dist, ff2, ff1)
subroutine	pair_force_partial_analytic_sdamm (prot1, prot2, pos_relat, type_p1, type_p2, dist, ff2, ff1, tt2, tt1)
subroutine	energy_analytic_dh_sdamm (tab_prot, geom, nb_prot, param_force_energy, array_energy)
	Compute energy for sdamm calculation. .
subroutine	pair_energy_full_analytic_sdamm (prot1, prot2, type_p1, type_p2, dist, energy1, energy2)
subroutine	pair_energy_partial_analytic_sdamm (prot1, prot2, pos_relat, type_p1, type_p2, dist, energy1, energy2)
subroutine	force_analytic_dh_imgchg_sdamm (tab_protein, param_force_energy, all_force, all_torque)
subroutine	force_full_analytic_dh_imgchg_sdamm (prot2, type_p2, image_dist, ff_analytic)
subroutine	force_partial_analytic_dh_imgchg_sdamm (prot2, type_p2, image_dist, ff_partial, tt_partial)
subroutine	energy_analytic_dh_imgchg_sdamm (tab_protein, param_force_energy, array_energy)
subroutine	energy_full_analytic_dh_imgchg_sdamm (prot2, type_p2, image_dist, energy2_analytic)
subroutine	energy_partial_analytic_dh_imgchg_sdamm (prot2, type_p2, image_dist, energy2_partial)
subroutine	force_analytic_hom_charged_surf_sdamm (tab_protein, geom, nb_prot, param_force_energy, all_force, all_torque)
subroutine	force_full_analytic_hom_charged_surf_sdamm (prot1, prot2, type_p1, type_p2, dist, ff_analytic)
subroutine	force_partial_analytic_hom_charged_surf_sdamm (prot1, prot2, type_p1, type_p2, dist, ff_partial, tt_partial)
subroutine	energy_analytic_hom_charged_surf_sdamm (tab_protein, param_force_energy, array_energy)
subroutine	energy_full_analytic_hom_charged_surf_sdamm (prot1, prot2, type_p2, dist, en_analytic)
subroutine	energy_partial_analytic_hom_charged_surf_sdamm (prot1, prot2, type_p2, dist, en_partial)

Function/Subroutine Documentation

energy_analytic_dh_imgchg_sdamm()

subroutine mod_compute_analytic_sdamm::energy_analytic_dh_imgchg_sdamm	(	type (array_protein_type), intent(in), target	tab_protein,
		type (type_force_energy), intent(in)	param_force_energy,
		real (kind=8 ), dimension(:,:), intent(inout)	array_energy
	)

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energy_analytic_dh_sdamm()

subroutine mod_compute_analytic_sdamm::energy_analytic_dh_sdamm	(	type ( array_protein_type ), intent(in), target	tab_prot,
		type ( geometry ), intent(in)	geom,
		integer, intent(in)	nb_prot,
		type ( type_force_energy ), intent(in)	param_force_energy,
		real ( kind=8 ), dimension ( :,: )	array_energy
	)

Compute energy for sdamm calculation.
.

Parameters

tab_prot	: instance of array_protein_type
geom	: instance of geometry
nb_prot	: total number of solutes
param_force_energy	: instance of type_force_energy
array_energy	: return updated array_energy

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energy_analytic_hom_charged_surf_sdamm()

subroutine mod_compute_analytic_sdamm::energy_analytic_hom_charged_surf_sdamm	(	type(array_protein_type), intent(in), target	tab_protein,
		type(type_force_energy), intent(in)	param_force_energy,
		real(kind=8), dimension (:,:), intent(inout)	array_energy
	)

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energy_full_analytic_dh_imgchg_sdamm()

subroutine mod_compute_analytic_sdamm::energy_full_analytic_dh_imgchg_sdamm	(	type(protein), intent(in)	prot2,
		integer	type_p2,
		real(kind=8), intent(in)	image_dist,
		real(kind=8), intent(out)	energy2_analytic
	)

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energy_full_analytic_hom_charged_surf_sdamm()

subroutine mod_compute_analytic_sdamm::energy_full_analytic_hom_charged_surf_sdamm	(	type(protein), intent(in)	prot1,
		type(protein), intent(in)	prot2,
		integer, intent(in)	type_p2,
		real(kind=4), intent(in)	dist,
		real(kind=8), intent(out)	en_analytic
	)

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energy_partial_analytic_dh_imgchg_sdamm()

subroutine mod_compute_analytic_sdamm::energy_partial_analytic_dh_imgchg_sdamm	(	type ( protein ), intent(in)	prot2,
		integer	type_p2,
		real( kind=8 ), intent(in)	image_dist,
		real ( kind=8 ), intent(out)	energy2_partial
	)

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energy_partial_analytic_hom_charged_surf_sdamm()

subroutine mod_compute_analytic_sdamm::energy_partial_analytic_hom_charged_surf_sdamm	(	type(protein), intent(in)	prot1,
		type(protein), intent(in)	prot2,
		integer, intent(in)	type_p2,
		real(kind=4), intent(in)	dist,
		real(kind=8), intent(out)	en_partial
	)

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force_analytic_dh_imgchg_sdamm()

subroutine mod_compute_analytic_sdamm::force_analytic_dh_imgchg_sdamm	(	type(array_protein_type), intent(in), target	tab_protein,
		type(type_force_energy), intent(in)	param_force_energy,
		real(kind=8), dimension (:,:), intent(inout)	all_force,
		real(kind=8), dimension (:,:), intent(inout)	all_torque
	)

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force_analytic_dh_sdamm()

subroutine mod_compute_analytic_sdamm::force_analytic_dh_sdamm	(	type ( array_protein_type ), intent(in), target	tab_prot,
		type ( geometry ), intent(in)	geom,
		integer, intent(in)	nb_prot,
		type ( type_force_energy ), intent(in)	param_force_energy,
		real ( kind=8 ), dimension ( :,: )	all_force,
		real ( kind=8 ), dimension ( :,: )	all_torque
	)

Compute force with analytic function.

Parameters

tab_prot	: instance of array_protein_type
geom	: instance of geometry
nb_prot	: total number of solutes
param_force_energy	: instance of type_force_energy
all_force,all_torque	: return all forces and torques

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force_analytic_hom_charged_surf_sdamm()

subroutine mod_compute_analytic_sdamm::force_analytic_hom_charged_surf_sdamm	(	type ( array_protein_type ), intent(in), target	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 ( :,: )	all_force,
		real ( kind=8 ), dimension ( :,: )	all_torque
	)

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force_full_analytic_dh_imgchg_sdamm()

subroutine mod_compute_analytic_sdamm::force_full_analytic_dh_imgchg_sdamm	(	type ( protein ), intent(in)	prot2,
		integer, intent(in)	type_p2,
		real( kind=8 ), intent(in)	image_dist,
		real ( kind=8 ), dimension ( 3 ), intent(out)	ff_analytic
	)

Convert to kT/A

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force_full_analytic_hom_charged_surf_sdamm()

subroutine mod_compute_analytic_sdamm::force_full_analytic_hom_charged_surf_sdamm	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		integer	type_p1,
		integer	type_p2,
		real( kind=8 ), intent(in)	dist,
		real ( kind=8 ), dimension ( 3 ), intent(out)	ff_analytic
	)

Convert to kT/A

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force_partial_analytic_dh_imgchg_sdamm()

subroutine mod_compute_analytic_sdamm::force_partial_analytic_dh_imgchg_sdamm	(	type ( protein ), intent(in)	prot2,
		integer, intent(in)	type_p2,
		real ( kind=8 ), intent(in)	image_dist,
		real ( kind=8 ), dimension ( 3 ), intent(out)	ff_partial,
		real ( kind=8 ), dimension ( 3 ), intent(out)	tt_partial
	)

Convert to kT/A

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force_partial_analytic_hom_charged_surf_sdamm()

subroutine mod_compute_analytic_sdamm::force_partial_analytic_hom_charged_surf_sdamm	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		integer	type_p1,
		integer	type_p2,
		real ( kind=8 )	dist,
		real ( kind=8 ), dimension ( 3 ), intent(out)	ff_partial,
		real ( kind=8 ), dimension ( 3 ), intent(out)	tt_partial
	)

Convert to kT/A

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pair_energy_full_analytic_sdamm()

subroutine mod_compute_analytic_sdamm::pair_energy_full_analytic_sdamm	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		integer	type_p1,
		integer	type_p2,
		real( kind=4 ), intent(in)	dist,
		real ( kind=8 ), intent(out)	energy1,
		real ( kind=8 ), intent(out)	energy2
	)

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pair_energy_partial_analytic_sdamm()

subroutine mod_compute_analytic_sdamm::pair_energy_partial_analytic_sdamm	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		real ( kind=8 ), dimension(3), intent(in)	pos_relat,
		integer	type_p1,
		integer	type_p2,
		real( kind=4 ), intent(in)	dist,
		real ( kind=8 ), intent(out)	energy1,
		real ( kind=8 ), intent(out)	energy2
	)

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pair_force_full_analytic_sdamm()

subroutine mod_compute_analytic_sdamm::pair_force_full_analytic_sdamm	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		real ( kind=8 ), dimension ( 3 ), intent(in)	pos_relat,
		integer	type_p1,
		integer	type_p2,
		real( kind=4 ), intent(in)	dist,
		real ( kind=8 ), dimension ( 3 ), intent(out)	ff2,
		real ( kind=8 ), dimension ( 3 ), intent(out)	ff1
	)

Convert to kT/A

Convert to kT/A

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pair_force_partial_analytic_sdamm()

subroutine mod_compute_analytic_sdamm::pair_force_partial_analytic_sdamm	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		real ( kind=8 ), dimension(3), intent(in)	pos_relat,
		integer	type_p1,
		integer	type_p2,
		real ( kind=4 )	dist,
		real ( kind=8 ), dimension ( 3 ), intent(out)	ff2,
		real ( kind=8 ), dimension ( 3 ), intent(out)	ff1,
		real ( kind=8 ), dimension ( 3 ), intent(out)	tt2,
		real ( kind=8 ), dimension ( 3 ), intent(out)	tt1
	)

Convert to kT/A

Convert to kT/A

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