SDA (SDA flex)  7.2
Simulation of Diffusional Association
Data Types | Functions/Subroutines
mod_setofgrid Module Reference

Module for storing data needed for a specific conformation.
store all grids and position of atoms. More...

Data Types

type  sogrid
 Store all grids ( UHBD type), and "charges": charges, accessibility and their position. More...
 

Functions/Subroutines

subroutine allocate_sogrid (this)
 Initialze sogrid with the total number of grid declared in mod_gridtype.f90. More...
 
subroutine delete_sogrid (this)
 Delete sogrid. More...
 
subroutine load_grid (this, filename, t_grid, scfct_opt, iform_opt)
 Load one grid or one "charge", can read binary or ascii format Add analytical interactions ( negative grid number ) More...
 
subroutine load_ljgrid (this, type_to_load, lj_filename, pdb_filename, opt_fct)
 allocate and load lj_grid, should be done only once need more option, only one of lj / atom should be allocated keep one function, need type_to_load : 1 or 2, both are array of characters More...
 
subroutine set_analytic (this, name_type, list_rad, bin_size, max_size, surf_prefct, gouy_chapman, opt_extra_param)
 Initialize one analytic array. More...
 
subroutine allocate_charge (this, nat)
 Allocate charge array and square of the charges for electrostatic desolvation. More...
 
subroutine allocate_acc_surf (this, nat2)
 Allocate accessibility and list_atom_surface array. More...
 
subroutine read_charge (this, echa_filename)
 Function to read charges, and make charge_square. More...
 
real(kind=8) function get_max_debye (this)
 Used ?? More...
 
subroutine write_accessibility (this, access_filename, center_prot, vdw, max_vdw, max_dist, param_probe)
 Write acceessibility into a file. More...
 
subroutine read_accessibility (this, access_filename, center_prot, vdw, max_vdw, max_dist, param_probe, opt_recalculate)
 Read accessibility file. More...
 
subroutine set_ofgrid_info (this)
 Print info of this set_of_grid. More...
 

Detailed Description

Module for storing data needed for a specific conformation.
store all grids and position of atoms.

Function/Subroutine Documentation

◆ allocate_acc_surf()

subroutine mod_setofgrid::allocate_acc_surf ( type ( sogrid ), intent(inout), pointer  this,
integer, intent(in)  nat2 
)

Allocate accessibility and list_atom_surface array.

Parameters
this: pointer to an instance of sogrid ( why pointer ?)
nat2: number of accessibility atoms

◆ allocate_charge()

subroutine mod_setofgrid::allocate_charge ( type ( sogrid this,
integer, intent(in)  nat 
)

Allocate charge array and square of the charges for electrostatic desolvation.

Parameters
this: instance of sogrid
nat: number of charges
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◆ allocate_sogrid()

subroutine mod_setofgrid::allocate_sogrid ( type ( sogrid this)

Initialze sogrid with the total number of grid declared in mod_gridtype.f90.

The array of grid has a fixed sized

Parameters
this: instance of sogrid
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◆ delete_sogrid()

subroutine mod_setofgrid::delete_sogrid ( type ( sogrid this)

Delete sogrid.

Parameters
this: instance of sogrid
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◆ get_max_debye()

real ( kind=8 ) function mod_setofgrid::get_max_debye ( type ( sogrid this)

Used ??

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◆ load_grid()

subroutine mod_setofgrid::load_grid ( type ( sogrid ), intent(inout)  this,
character*128  filename,
integer, intent(in)  t_grid,
real ( kind=8 ), optional  scfct_opt,
integer, intent(in), optional  iform_opt 
)

Load one grid or one "charge", can read binary or ascii format Add analytical interactions ( negative grid number )

Parameters
this: instance of sogrid
filename: name of the file
t_grid: type of the grid from 1 to 9, see mod_gridtype.f90
scfct_opt: optionaly the multiplicative factor to apply ( default 0.)
iform_opt: optionaly, ascii or binary
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◆ load_ljgrid()

subroutine mod_setofgrid::load_ljgrid ( type ( sogrid this,
integer, intent(in)  type_to_load,
character, dimension(*)  lj_filename,
character, dimension(*)  pdb_filename,
real ( kind=8 ), optional  opt_fct 
)

allocate and load lj_grid, should be done only once need more option, only one of lj / atom should be allocated keep one function, need type_to_load : 1 or 2, both are array of characters

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◆ read_accessibility()

subroutine mod_setofgrid::read_accessibility ( type ( sogrid this,
character*128  access_filename,
real ( kind=8 ), dimension ( 3 )  center_prot,
real ( kind=8 ), dimension ( : ), pointer  vdw,
real ( kind=8 )  max_vdw,
real ( kind=8 )  max_dist,
type ( probe_type param_probe,
logical, optional  opt_recalculate 
)

Read accessibility file.

Optional but save lots of time to not recompute solva for large system
Read as well vwd, max_vdw and max_dist computed previously

Parameters
this: input, instance of sogrid
access_filename: input, name of the file, p1.access
center_prot: output, center of geometry of the solute
vdw: output, list of the Van der Walls radius
max_vdw: output, maximum value of the vdw array
max_dist: output, maximum radius of the protein distance_max
param_probe: input, instance of probe_type, for checking whether the re-calculation is needed
opt_recalculate: optional, input, if param_probe values are different than in the file, stop reading (default: .true.)
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◆ read_charge()

subroutine mod_setofgrid::read_charge ( type ( sogrid this,
character *128  echa_filename 
)

Function to read charges, and make charge_square.

Parameters
this: instance of sogrid
echa_filename: effective charge (*.echa) filename
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◆ set_analytic()

subroutine mod_setofgrid::set_analytic ( type ( sogrid this,
character, dimension(*), intent(in)  name_type,
real (kind=8), dimension(:)  list_rad,
real(kind=8)  bin_size,
real(kind=4)  max_size,
real(kind=8)  surf_prefct,
logical  gouy_chapman,
real(kind=4), optional  opt_extra_param 
)

Initialize one analytic array.

Can be done only after cut_off has been computed and other stoke_radius known

Parameters
this: instance of sogrid
name_type: string name debye-huckel or crowder
list_rad: list all radii by type of proteins NJB: could be various types
bin_size: of the precomputed array
max_size: size of cut-off, already corrected in case of box
opt_extra_param: optional, ionic stength at the moment
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◆ set_ofgrid_info()

subroutine mod_setofgrid::set_ofgrid_info ( type ( sogrid this)

Print info of this set_of_grid.

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◆ write_accessibility()

subroutine mod_setofgrid::write_accessibility ( type ( sogrid this,
character*128  access_filename,
real ( kind=8 ), dimension ( 3 )  center_prot,
real ( kind=8 ), dimension ( : )  vdw,
real ( kind=8 )  max_vdw,
real ( kind=8 )  max_dist,
type ( probe_type param_probe 
)

Write acceessibility into a file.

It allows to be computed only once, and only read for the next simulations
Store a maximum of information, the pdb does not even need to be read
It is called by prepare_atom_protein()

Parameters
this: instance of sogrid
access_filename: name of the file, p1.access
center_prot: center of geometry of the solute
vdw: list of the Van der Walls radius
max_vdw: maximum value of the vdw array
max_dist: maximum radius of the protein distance_max
param_probe: the value of the probe used to compute the accessibility
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