SDA (SDA flex)  7.2
Simulation of Diffusional Association
Public Attributes | List of all members
mod_force_energy::type_force_energy Type Reference

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. More...
 
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. More...
 
integer, dimension(:), allocatable array_prot_type
 Same idea, take more time to look at which group it belongs, so save it, used by sdamm. More...
 
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. More...
 
integer surface_id
 protein id of the surface for image_charge, used only by sdamm ( only 1 for sda_2proteins ) More...
 
logical couple_eldes
 Speed computation if couple of interactions can be computed together. More...
 
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) More...
 
logical iimg_chg
 
logical iimg_chg_desolv
 
logical ihom_charged_surf
 
logical oneway_surf_chg
 
integer img_chg_desolv_input
 
real(kind=8) epsilon_scale
 for PrometCS, analytical correction to image-charge More...
 
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. More...
 
logical ianalytic
 If analytical force/energy are included Hydrodynamics parameters. More...
 
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_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.

◆ 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

◆ 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.

◆ 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:
Imprint/Privacy