Store the grid number to use for computing interaction and theirs types. More...
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 |
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
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.
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.
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.
logical mod_force_energy::type_force_energy::couple_apdesljrep |
logical mod_force_energy::type_force_energy::couple_eldes |
Speed computation if couple of interactions can be computed together.
real(kind=4) mod_force_energy::type_force_energy::cutoff_hi |
real ( kind= 8) mod_force_energy::type_force_energy::epsilon_scale |
for PrometCS, analytical correction to image-charge
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.
logical mod_force_energy::type_force_energy::ianalytic |
If analytical force/energy are included Hydrodynamics parameters.
logical mod_force_energy::type_force_energy::idebye |
logical mod_force_energy::type_force_energy::iheight_hydro |
logical mod_force_energy::type_force_energy::ihi |
logical mod_force_energy::type_force_energy::ihom_charged_surf |
logical mod_force_energy::type_force_energy::iimg_chg |
logical mod_force_energy::type_force_energy::iimg_chg_desolv |
logical mod_force_energy::type_force_energy::iimg_hydro |
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)
integer mod_force_energy::type_force_energy::img_chg_desolv_input |
logical mod_force_energy::type_force_energy::inormal_hydro |
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.
logical mod_force_energy::type_force_energy::oneway_surf_chg |
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 )