mod_compute_energy Module Reference

Group all function to compute the energy for sda 2 proteins/ sda koff. More...

Functions/Subroutines
subroutine	energy_epedhdlj_2proteins (prot1, prot2, param_force_energy, dist, array_energy, dummy_array)
	Compute energy for sda_2proteins. More...
subroutine	energy_asymetric (prot1, prot2, grid_number, dummy_array, energy1, energy2, reverse, subgrid, type_p1, type_p2, test_dist2)
	Version with asymetric terms. Can deal with all uhbd grids. More...
subroutine	compute_energy_sda_2proteins (prot1, prot2, grid_number, dummy_array, energy1, energy2, type_p1, type_p2, test_dist2)
	Compute only one interaction term, only symetric interactions. . More...
subroutine	energy_epedhdlj_2proteins_fast (prot1, prot2, param_force_energy, array_energy, dummy_array, dist)
	Compute energy for 2 proteins with the fast algorithm. More...
subroutine	compute_energy_couple (prot1, prot2, nb_grid1, nb_grid2, gridtype, dummy_array, energy11, energy12, energy21, energy22, type_p1, type_p2, test_dist2)
	Compute 2 energies terms at the same time, use the same "charges". More...

Detailed Description

Group all function to compute the energy for sda 2 proteins/ sda koff.

Function/Subroutine Documentation

compute_energy_couple()

subroutine mod_compute_energy::compute_energy_couple	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		integer, intent(in)	nb_grid1,
		integer, intent(in)	nb_grid2,
		integer, intent(in)	gridtype,
		real ( kind=8 ), dimension ( : ), intent(in), target	dummy_array,
		real ( kind=8 ), intent(out)	energy11,
		real ( kind=8 ), intent(out)	energy12,
		real ( kind=8 ), intent(out)	energy21,
		real ( kind=8 ), intent(out)	energy22,
		integer, intent(in)	type_p1,
		integer, intent(in)	type_p2,
		real (kind=4), intent(in)	test_dist2
	)

Compute 2 energies terms at the same time, use the same "charges".

Compute electrostatic / desolvation or hydrophobic / repulsive lennard-jones

Parameters

prot1	: solute 1
prot2	: solute 2
nb_grid1	: grid to use for interaction 1
nb_grid2	: grid to use for interaction 2
gridtype	: type of the couple of grids (0 = Ep/Des or 1 == Hd/RepLj )
dummy_array	: : used for the computation of repulsive lennard-jones interaction
energy11	: energy of protein 1 in the grid of protein 2 ( with type grid 1 )
energy12	: energy of protein 1 in the grid of protein 2 ( with type grid 2 )
energy21	: energy of protein 2 in the grid of protein 1 ( with type grid 1 )
energy22	: energy of protein 2 in the grid of protein 1 ( with type grid 2 )
type_p1,type_p2	: integer type of the solutes
test_dist2	: distance square between the solutes

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compute_energy_sda_2proteins()

subroutine mod_compute_energy::compute_energy_sda_2proteins	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		integer, intent(in)	grid_number,
		real ( kind=8 ), dimension ( : ), intent(in)	dummy_array,
		real ( kind=8 ), intent(out)	energy1,
		real ( kind=8 ), intent(out)	energy2,
		integer, intent(in)	type_p1,
		integer, intent(in)	type_p2,
		real ( kind=4 ), intent(in)	test_dist2
	)

Compute only one interaction term, only symetric interactions.
.

The type is given by the grid number

Parameters

prot1	: solute 1
prot2	: solute 2
grid_number	: type of grid to treat
dummy_array	: used for the computation of repulsive lennard-jones interaction
energy1	: energy of protein 1 in the grid of protein 2
energy2	: energy of protein 2 in the grid of protein 1
type_p1,type_p2	: integer type of the solutes
test_dist2	: distance square between the solutes

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energy_asymetric()

subroutine mod_compute_energy::energy_asymetric	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		integer, intent(in)	grid_number,
		real ( kind=8 ), dimension ( : ), intent(in)	dummy_array,
		real ( kind=8 ), intent(out)	energy1,
		real ( kind=8 ), intent(out)	energy2,
		integer	reverse,
		integer	subgrid,
		integer, intent(in)	type_p1,
		integer, intent(in)	type_p2,
		real ( kind=4 ), intent(in)	test_dist2
	)

Version with asymetric terms.
Can deal with all uhbd grids.

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energy_epedhdlj_2proteins()

subroutine mod_compute_energy::energy_epedhdlj_2proteins	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		type ( type_force_energy ), intent(in)	param_force_energy,
		real ( kind=4 ), intent(in)	dist,
		real ( kind=8 ), dimension (:,:), intent(out)	array_energy,
		real ( kind=8 ), dimension( : ), intent(in)	dummy_array
	)

Compute energy for sda_2proteins.

standard algorithm, loop over all the interactions

Parameters

prot1	: solute 1
prot2	: solute 2
param_force_energy	: instance of type_force_energy in mod_force_energy
dummy_array	: used for the computation of repulsive lennard-jones interaction
dist	: distance between the solutes
array_energy	: return energies

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energy_epedhdlj_2proteins_fast()

subroutine mod_compute_energy::energy_epedhdlj_2proteins_fast	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		type ( type_force_energy ), intent(in)	param_force_energy,
		real ( kind=8 ), dimension( :, :), intent(out)	array_energy,
		real ( kind = 8 ), dimension ( : ), intent(in)	dummy_array,
		real ( kind=4 ), intent(in)	dist
	)

Compute energy for 2 proteins with the fast algorithm.

Fast algorithm, check if it possible to compute couple of interactions at the same time Apply only with symetric interactions

Parameters

prot1	: solute 1
prot2	: solute 2
param_force_energy	: instance of type_force_energy
dummy_array	: used for the computation of repulsive lennard-jones interaction
dist	: distance between the solutes
array_energy	: to store energies

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