mod_compute_force Module Reference

Module groups computation of forces and energies of sda_2proteins and related.
simplify interface if all in one file. More...

Functions/Subroutines
subroutine	force_epedhdlj_2proteins (prot1, prot2, param_force_energy, dist, f, t, t1, dummy_array)
	Compute the force for sda_2proteins and derivatives. More...
subroutine	force_asymetric (prot1, prot2, grid_number, dummy_array, ff1, ff2, tt1, tt2, reverse, subgrid, type_p1, type_p2, test_dist2)
	Compute one asymetric interaction, send back ff2, tt1, tt2, caller should decide what to do ( increment ). . More...
subroutine	compute_force_sda_2proteins (prot1, prot2, grid_number, dummy_array, ff2, tt1, tt2, type_p1, type_p2, test_dist2, fact1, fact2)
	Compute only one interaction, always symetric => applies correction. More...
subroutine	force_epedhdlj_2proteins_fast (prot1, prot2, param_force_energy, dist, f, t, t1, dummy_array)
	Use fast algorithm, only for sda_2proteins and derivatives. More...
subroutine	force_sda_2proteins_fast (prot1, prot2, grid_number, dummy_array, ff1_n, ff2, tt1_n, tt2, type_p1, type_p2, test_dist2)
	Compute 1 interactions with the fast algorithm. More...
subroutine	force_couple_fast (prot1, prot2, nb_grid1, nb_grid2, gridtype, dummy_array, ff1_n, ff2, tt1_n, tt2, type_p1, type_p2, test_dist2)
	Compute 2 interactions with the fast algorithm. More...

Detailed Description

Module groups computation of forces and energies of sda_2proteins and related.
simplify interface if all in one file.

Function/Subroutine Documentation

compute_force_sda_2proteins()

subroutine mod_compute_force::compute_force_sda_2proteins	(	type ( protein ), intent(in)	prot1,
		type ( protein ), intent(in)	prot2,
		integer, intent(in)	grid_number,
		real ( kind=8 ), dimension ( : ), intent(in), target	dummy_array,
		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)	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
	)

Compute only one interaction, always symetric => applies correction.

In fact could work with asymetric if 1 nb_charge == 0

Parameters

prot1,prot2	: solute 1 and 2, instance of protein
grid_number	: number of the grid, as referred in mod_gridtype
dummy_array	: used for repulsive lennard-jones interactions
ff2,tt2,tt1	: return force and torque on solute 2, torque on solute 1
type_p1,type_p2	: integer type of the solutes
test_dist2	: distance square between the solutes
fact1,fact2	: scaling factors for partial DH routine. 0 = no DH, all grid; 1 = all DH

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force_asymetric()

subroutine mod_compute_force::force_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 ), 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	reverse,
		integer	subgrid,
		integer, intent(in)	type_p1,
		integer, intent(in)	type_p2,
		real ( kind=4 ), intent(in)	test_dist2
	)

Compute one asymetric interaction, send back ff2, tt1, tt2, caller should decide what to do ( increment ).
.

normal version, not fast. Here aplly final torque correction, in order to reproduce identical force than other methods

Parameters

prot1,prot2	: solute 1 and 2, instance of protein
grid_number	: number of the grid, as referred in mod_gridtype
dummy_array	: used for repulsive lennard-jones interactions
ff1,ff2,tt2,tt1	: return force and torque on solute 1 and 2
reverse	: indicate the sense of asymetry
subgrid	: uhbd subgrid
type_p1,type_p2	: integer type of the solutes
test_dist2	: distance square between the solutes

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force_couple_fast()

subroutine mod_compute_force::force_couple_fast	(	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 ), dimension( 3 )	ff1_n,
		real ( kind=8 ), dimension( 3 )	ff2,
		real ( kind=8 ), dimension( 3 )	tt1_n,
		real ( kind=8 ), dimension( 3 )	tt2,
		integer, intent(in)	type_p1,
		integer, intent(in)	type_p2,
		real (kind=4), intent(in)	test_dist2
	)

Compute 2 interactions with the fast algorithm.

Can compute two interactions inside the same loop, because use the same "charge"

Parameters

prot1,prot2	: solute 1 and 2, instance of protein
nb_grid1,nb_grid2	: number of the grid2, as referred in 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,tt1_n	: force and torques on the solute 1, in the referential of the solute 2
ff2,tt2	: force and torques on the solute 2
type_p1,type_p2	: integer type of the solutes
test_dist2	: distance square between the solutes

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force_epedhdlj_2proteins()

subroutine mod_compute_force::force_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 ( 3 )	f,
		real ( kind=8 ), dimension ( 3 )	t,
		real ( kind=8 ), dimension ( 3 )	t1,
		real ( kind=8 ), dimension ( : ), intent(in)	dummy_array
	)

Compute the force for sda_2proteins and derivatives.

Unoptimised algorithm. Extension with new interactions are simpler to introduce here

Add distance as parameter, for sda_2proteins if surface is present the distance is computed differently

Parameters

prot1,prot2	: solute 1 and 2, instance of protein
param_force_energy	: instance of type_force_energy
dist	: distance between the solutes, use a cut-off
f,t,t1	: return, store the results of force and torques
dummy_array	: used for repulsive lennard-jones interactions

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force_epedhdlj_2proteins_fast()

subroutine mod_compute_force::force_epedhdlj_2proteins_fast	(	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( 3 )	f,
		real ( kind=8 ), dimension( 3 )	t,
		real ( kind=8 ), dimension( 3 )	t1,
		real ( kind =8 ), dimension ( : ), intent(in)	dummy_array
	)

Use fast algorithm, only for sda_2proteins and derivatives.

Parameters

prot1,prot2	: solute 1 and 2, instance of protein
param_force_energy	: instance of type_force_energy
dist	: distance between the solutes, use a cut-off
f,t,t1	: return, store the results, force and torques
dummy_array	: used for repulsive lennard-jones interactions

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force_sda_2proteins_fast()

subroutine mod_compute_force::force_sda_2proteins_fast	(	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 ), dimension( 3 )	ff1_n,
		real ( kind=8 ), dimension( 3 )	ff2,
		real ( kind=8 ), dimension( 3 )	tt1_n,
		real ( kind=8 ), dimension( 3 )	tt2,
		integer, intent(in)	type_p1,
		integer, intent(in)	type_p2,
		real (kind=4), intent(in)	test_dist2
	)

Compute 1 interactions with the fast algorithm.

Compute force and torque on the solute 1 in the referential of the solute 2

Normally called if symetric interaction, but is working if asymetric and if 1 nb_charge == 0

Parameters

prot1,prot2	: solute 1 and 2, instance of protein
grid_number	: number of the grid as referred in mod_gridtype
dummy_array	: used for repulsive lennard-jones interactions
ff1_n,tt1_n	: return force and torques on the solute 1
ff2,tt2	: return force and torques on the solute 2
type_p1,type_p2	: integer type of the solutes
test_dist2	: distance square between the solutes

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