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... | |
Module for storing data needed for a specific conformation.
store all grids and position of atoms.
subroutine mod_setofgrid::allocate_acc_surf | ( | type ( sogrid ), intent(inout), pointer | this, |
integer, intent(in) | nat2 | ||
) |
Allocate accessibility and list_atom_surface array.
this | : pointer to an instance of sogrid ( why pointer ?) |
nat2 | : number of accessibility atoms |
subroutine mod_setofgrid::allocate_charge | ( | type ( sogrid ) | this, |
integer, intent(in) | nat | ||
) |
Allocate charge array and square of the charges for electrostatic desolvation.
this | : instance of sogrid |
nat | : number of charges |
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
this | : instance of sogrid |
subroutine mod_setofgrid::delete_sogrid | ( | type ( sogrid ) | this | ) |
Delete sogrid.
this | : instance of sogrid |
real ( kind=8 ) function mod_setofgrid::get_max_debye | ( | type ( sogrid ) | this | ) |
Used ??
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 )
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 |
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
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
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.) |
subroutine mod_setofgrid::read_charge | ( | type ( sogrid ) | this, |
character *128 | echa_filename | ||
) |
Function to read charges, and make charge_square.
this | : instance of sogrid |
echa_filename | : effective charge (*.echa) filename |
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
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 |
subroutine mod_setofgrid::set_ofgrid_info | ( | type ( sogrid ) | this | ) |
Print info of this set_of_grid.
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()
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 |