mod_compute_energy_flex Module Reference

Compute energy when changing conformation for sda_2proteins.
. More...

Functions/Subroutines
subroutine	energy_epedhdlj_flex (prot, tab_prot, geom, nb_prot, param_force_energy, param_metal, dummy_array, energy, energy_img_chg)
	Version for sda_flex, evaluate energy of prot in the grids of tab_prot . More...
subroutine	energy_epedhdlj_flex_sdamm (prot, tab_prot, geom, nb_prot, param_force_energy, param_metal, dummy_array, energy, energy_img_chg)
	For sdamm simulation, similar but only difference with use of OpenMP. . More...

Detailed Description

Compute energy when changing conformation for sda_2proteins.
.

Todo:

maybe need to add the versions fast (really necessary ?)

Function/Subroutine Documentation

energy_epedhdlj_flex()

subroutine mod_compute_energy_flex::energy_epedhdlj_flex	(	type ( protein ), intent(in), target	prot,
		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,
		type ( parameter_metaldesolv ), intent(in)	param_metal,
		real ( kind=8 ), dimension( : ), intent(in), target	dummy_array,
		real ( kind=8 )	energy,
		real ( kind=8 )	energy_img_chg
	)

Version for sda_flex, evaluate energy of prot in the grids of tab_prot
.

group same function for sda_2protein and sdamm, maybe loose efficiency
maybe slower but works for both ( and no problem, hydro/lennardjones )

add parameter energy_img_chg, compute energy apart used only for the tests include Debye-Huckel interactions

Parameters

prot	: protein to which we want to evaluate the interaction energy
tab_prot	: all other proteins with which prot interacts
geom	: instance of geometry
nb_prot	: size of array_protein
param_force_energy	: instance of param_force_energy in mod_apram_force_energy
param_metal	: instance of param_metal_desolv in com_sda
dummy_array	: filled only with 1.0d
energy_img_chg	: specific to image-charge and metaldesolv (included for unit-tests only)
energy	: double value of the total energy of interaction prot with all other proteins

Here is the call graph for this function:

Here is the caller graph for this function:

energy_epedhdlj_flex_sdamm()

subroutine mod_compute_energy_flex::energy_epedhdlj_flex_sdamm	(	type ( protein ), intent(in), target	prot,
		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,
		type ( parameter_metaldesolv ), intent(in)	param_metal,
		real ( kind=8 ), dimension( : ), intent(in), target	dummy_array,
		real ( kind=8 )	energy,
		real ( kind=8 )	energy_img_chg
	)

For sdamm simulation, similar but only difference with use of OpenMP.
.

Parameters

prot	: protein to which we want to evaluate the interaction energy
tab_prot	: all other proteins with which prot interacts
geom	: instance of geometry
nb_prot	: size of array_protein
param_force_energy	: instance of param_force_energy in mod_apram_force_energy
param_metal	: instance of param_metal_desolv in com_sda
dummy_array	: filled only with 1.0d
energy	: double value of the total energy of interaction prot with all other proteins
energy_img_chg	: specific to image-charge and metaldesolv (included for unit-tests only)

Here is the call graph for this function:

Here is the caller graph for this function: