mod_compute_force_sdamm Module Reference

Group all function for computing energy for sdamm.
. More...

Functions/Subroutines
subroutine	force_epedhdlj_sdamm (tab_prot, geom, nb_prot, param_force_energy, all_force, all_torque, dummy_array)
	Compute forces and torques for sdamm, simple version, easier to extend. More...
subroutine	compute_force_sdamm_2proteins (prot1, prot2, pos_relat, grid_number, dummy_array, ff1, ff2, tt1, tt2, subgrid, type_p1, type_p2, test_dist2, fact1, fact2, skip_int)
	Compute forces and torques for one pair of solutes and one interaction. . More...
subroutine	force_epedhdlj_sdamm_fast (tab_prot, geom, nb_prot, param_force_energy, all_force, all_torque, dummy_array)
	Compute forces for sdamm with the fast algorithm. More...
subroutine	compute_force_sdamm_2proteins_fast (prot1, prot2, pos_relat, grid_number, dummy_array, ff1_n, ff2_n, tt1_n, tt2_n, type_p1, type_p2, test_dist2)
	Compute forces and torques for one pair of solutes and one interaction. More...
subroutine	compute_force_couple_sdamm_fast (prot1, prot2, pos_relat, nb_grid1, nb_grid2, gridtype, dummy_array, ff1_n, ff2_n, tt1_n, tt2_n, type_p1, type_p2, test_dist2)
	Compute forces and torques of two interactions, for one pair of solutes. More...

Detailed Description

Group all function for computing energy for sdamm.
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Function/Subroutine Documentation

compute_force_couple_sdamm_fast()

subroutine mod_compute_force_sdamm::compute_force_couple_sdamm_fast	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		real ( kind=8 ), dimension( 3 ), intent(inout)	pos_relat,
		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 ), dimension( 3 ), intent(inout)	ff1_n,
		real ( kind=8 ), dimension( 3 ), intent(inout)	ff2_n,
		real ( kind=8 ), dimension( 3 ), intent(inout)	tt1_n,
		real ( kind=8 ), dimension( 3 ), intent(inout)	tt2_n,
		integer, intent(in)	type_p1,
		integer, intent(in)	type_p2,
		real (kind=4), intent(in)	test_dist2
	)

Compute forces and torques of two interactions, for one pair of solutes.

Compute a couple of interactions in the same loop, do not check for asymetries Fastest method

Parameters

prot1,prot2	: instance of protein
pos_relat	: relative position between the 2 solutes
nb_grid1,nb_grid2	: number of the grids, refer to mod_gridtype
gridtype	: 1 or 2 used to know which couple of interactions to compute
dummy_array	: used for repulsive lennard-jones interactions
ff1_n,ff2_n,tt1_n,tt2_n	: return forces and torques on solutes 1 and 2
type_p1,type_p2	: integer type of the solutes
test_dist2	: distance square between the solutes

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compute_force_sdamm_2proteins()

subroutine mod_compute_force_sdamm::compute_force_sdamm_2proteins	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		real ( kind=8 ), dimension ( 3 ), intent(in)	pos_relat,
		integer, intent(in)	grid_number,
		real ( kind=8 ), dimension ( : ), intent(in), target	dummy_array,
		real ( kind=8 ), dimension( 3 ), intent(out)	ff1,
		real ( kind=8 ), dimension( 3 ), intent(out)	ff2,
		real ( kind=8 ), dimension( 3 ), intent(out)	tt1,
		real ( kind=8 ), dimension( 3 ), intent(out)	tt2,
		integer, intent(in)	subgrid,
		integer, intent(in)	type_p1,
		integer, intent(in)	type_p2,
		real (kind=4), intent(in)	test_dist2,
		real ( kind=8 ), intent(in)	fact1,
		real ( kind=8 ), intent(in)	fact2,
		integer, intent(in)	skip_int
	)

Compute forces and torques for one pair of solutes and one interaction.
.

Explicitely check if there iare asymetries

Parameters

prot1,prot2	: instance of protein
pos_relat	: relative position between the 2 solutes
grid_number	: number of the grid, refer to mod_gridtype
dummy_array	: used for repulsive lennard-jones interactions
ff1,ff2,tt1,tt2	: return forces and torques on solutes 1 and 2
subgrid	: sub-grid number, normally one (used for LJ)
type_p1,type_p2	: Solute types for interacting solutes
type_p1,type_p2	: integer type of the solutes
test_dist2	: distance square between the solutes

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compute_force_sdamm_2proteins_fast()

subroutine mod_compute_force_sdamm::compute_force_sdamm_2proteins_fast	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		real ( kind=8 ), dimension (3 )	pos_relat,
		integer, intent(in)	grid_number,
		real ( kind=8 ), dimension ( : ), intent(in)	dummy_array,
		real ( kind=8 ), dimension( 3 ), intent(inout)	ff1_n,
		real ( kind=8 ), dimension( 3 ), intent(inout)	ff2_n,
		real ( kind=8 ), dimension( 3 ), intent(inout)	tt1_n,
		real ( kind=8 ), dimension( 3 ), intent(inout)	tt2_n,
		integer, intent(in)	type_p1,
		integer, intent(in)	type_p2,
		real (kind=4), intent(in)	test_dist2
	)

Compute forces and torques for one pair of solutes and one interaction.

Do nopt check for asymetries in this case.

Parameters

prot1,prot2	: instance of protein
pos_relat	: relative position between the 2 solutes
grid_number	: number of the grid, refer to mod_gridtype
dummy_array	: used for repulsive lennard-jones interactions
ff1_n,ff2_n,tt1_n,tt2_n	: return forces and torques on solutes 1 and 2
type_p1,type_p2	: Solute types for interacting solutes
type_p1,type_p2	: integer type of the solutes
test_dist2	: distance square between the solutes

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force_epedhdlj_sdamm()

subroutine mod_compute_force_sdamm::force_epedhdlj_sdamm	(	type ( array_protein_type ), 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 ( : , : ), intent(out)	all_force,
		real ( kind=8 ), dimension ( : , : ), intent(out)	all_torque,
		real ( kind=8 ), dimension( : ), target	dummy_array
	)

Compute forces and torques for sdamm, simple version, easier to extend.

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
dummy_array	: used for repulsive lennard-jones interactions

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force_epedhdlj_sdamm_fast()

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

Compute forces for sdamm with the fast algorithm.

If possible compute a couple of interactions at the same type

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
dummy_array	: used for repulsive lennard-jones interactions
all_force,all_torque	: return all forces and torques

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