Store the grid number to use for computing interaction and theirs types. More...

Collaboration diagram for mod_force_energy::type_force_energy:

Public Attributes
integer, dimension(:,:), allocatable	array_grid_calc
	Contains the grid number to use for computation and their type_grid. caution, before 2 d, but not used, can add asymetry now add for multiple grids ( lennard-jones only ) could be a separate type for some array set_of_protein.

integer, dimension(:), allocatable	array_img_chg
	Make image charge apart, store the group(s) (set_of_proteins ) which need img_charge computation. Typically the surface is excluded, not good for sdamm OpenMP, need to store all proteins.

integer, dimension(:), allocatable	array_prot_type
	Same idea, take more time to look at which group it belongs, so save it, used by sdamm.

integer, dimension(:,:), allocatable	array_crowders
	Array of solutes that are crowders \TODO Make array 2D - size (ncrowders,2) to store protein array index and solute ype.

integer, dimension(:), allocatable	array_crowder_types
	Array of which solute types are crowders.

integer	ncrowders
	Number of solutes that are crowders.

integer	ncrowder_types
	Number of solute types that are crowders.

integer, dimension(2)	crowder_eq_grid
	Array to map crowder energy terms to equivalent grid based interactions eg DH to elec, rep to rep.

integer	nb_grid
	Total number of grids to use for computation NJB: Here nb_grid means number of interaction grid type. Unlike nb_grids in mod_array_protein which refers to number of solute types in the simulation.

integer	surface_id
	protein id of the surface for image_charge, used only by sdamm ( only 1 for sda_2proteins )


logical	couple_eldes
	Speed computation if couple of interactions can be computed together.

logical	couple_apdesljrep

logical	imetaldesolv
	Keep specific interaction to compute. img_chg_desolv_input read from input, can be -1, 0 or 1. metal_desolvation and image charge desolvation (PrometCS)

logical	iimg_chg

logical	iimg_chg_desolv

logical	ihom_charged_surf

logical	oneway_surf_chg

integer	img_chg_desolv_input

logical	isphere_crowd
	Are crowder interactions present. If so, what type.

logical	ishape_crowd

real(kind=8)	epsilon_scale
	for PrometCS, analytical correction to image-charge

logical	fast_computation
	State if fast algorithm can be used. new alternative to efast, fast swtiched on if all interactions are symetric can use fast version of force and energy.

logical	ianalytic
	If analytical force/energy are included Hydrodynamics parameters.

logical	idebye

logical	ihi

logical	inormal_hydro

logical	iimg_hydro

logical	iheight_hydro

real(kind=4)	cutoff_hi

Detailed Description

Store the grid number to use for computing interaction and theirs types.

Only one single object of this module should be initialized

It more effective for force and energy calculations with the version fast
Add information if electrostatic and desolvation, or apolar and repulsive lennard-jones can be computed together

Member Data Documentation

◆ array_crowder_types

integer, dimension(:), allocatable mod_force_energy::type_force_energy::array_crowder_types

Array of which solute types are crowders.

◆ array_crowders

integer, dimension(:,:), allocatable mod_force_energy::type_force_energy::array_crowders

Array of solutes that are crowders \TODO Make array 2D - size (ncrowders,2) to store protein array index and solute ype.

◆ array_grid_calc

integer, dimension ( :,: ), allocatable mod_force_energy::type_force_energy::array_grid_calc

Contains the grid number to use for computation and their type_grid.
caution, before 2 d, but not used, can add asymetry now add for multiple grids ( lennard-jones only ) could be a separate type for some array set_of_protein.

◆ array_img_chg

integer, dimension ( : ), allocatable mod_force_energy::type_force_energy::array_img_chg

Make image charge apart, store the group(s) (set_of_proteins ) which need img_charge computation.
Typically the surface is excluded, not good for sdamm OpenMP, need to store all proteins.

◆ array_prot_type

integer, dimension ( : ), allocatable mod_force_energy::type_force_energy::array_prot_type

Same idea, take more time to look at which group it belongs, so save it, used by sdamm.

◆ couple_apdesljrep

logical mod_force_energy::type_force_energy::couple_apdesljrep

◆ couple_eldes

logical mod_force_energy::type_force_energy::couple_eldes

Speed computation if couple of interactions can be computed together.

◆ crowder_eq_grid

integer, dimension (2) mod_force_energy::type_force_energy::crowder_eq_grid

Array to map crowder energy terms to equivalent grid based interactions eg DH to elec, rep to rep.

◆ cutoff_hi

real(kind=4) mod_force_energy::type_force_energy::cutoff_hi

◆ epsilon_scale

real ( kind= 8) mod_force_energy::type_force_energy::epsilon_scale

for PrometCS, analytical correction to image-charge

◆ fast_computation

logical mod_force_energy::type_force_energy::fast_computation

State if fast algorithm can be used.
new alternative to efast, fast swtiched on if all interactions are symetric can use fast version of force and energy.

◆ ianalytic

logical mod_force_energy::type_force_energy::ianalytic

If analytical force/energy are included Hydrodynamics parameters.

◆ idebye

logical mod_force_energy::type_force_energy::idebye

◆ iheight_hydro

logical mod_force_energy::type_force_energy::iheight_hydro

◆ ihi

logical mod_force_energy::type_force_energy::ihi

◆ ihom_charged_surf

logical mod_force_energy::type_force_energy::ihom_charged_surf

◆ iimg_chg

logical mod_force_energy::type_force_energy::iimg_chg

◆ iimg_chg_desolv

logical mod_force_energy::type_force_energy::iimg_chg_desolv

◆ iimg_hydro

logical mod_force_energy::type_force_energy::iimg_hydro

◆ imetaldesolv

logical mod_force_energy::type_force_energy::imetaldesolv

Keep specific interaction to compute.
img_chg_desolv_input read from input, can be -1, 0 or 1. metal_desolvation and image charge desolvation (PrometCS)

◆ img_chg_desolv_input

integer mod_force_energy::type_force_energy::img_chg_desolv_input

◆ inormal_hydro

logical mod_force_energy::type_force_energy::inormal_hydro

◆ ishape_crowd

logical mod_force_energy::type_force_energy::ishape_crowd

◆ isphere_crowd

logical mod_force_energy::type_force_energy::isphere_crowd

Are crowder interactions present. If so, what type.

◆ nb_grid

integer mod_force_energy::type_force_energy::nb_grid

Total number of grids to use for computation NJB: Here nb_grid means number of interaction grid type. Unlike nb_grids in mod_array_protein which refers to number of solute types in the simulation.

◆ ncrowder_types

integer mod_force_energy::type_force_energy::ncrowder_types

Number of solute types that are crowders.

◆ ncrowders

integer mod_force_energy::type_force_energy::ncrowders

Number of solutes that are crowders.

◆ oneway_surf_chg

logical mod_force_energy::type_force_energy::oneway_surf_chg

◆ surface_id

integer mod_force_energy::type_force_energy::surface_id

protein id of the surface for image_charge, used only by sdamm ( only 1 for sda_2proteins )

The documentation for this type was generated from the following file:

mod_force_energy.f90

Public Attributes