SDA (SDA flex)  7.2
Simulation of Diffusional Association
Functions/Subroutines | Variables
mod_gridtype Module Reference

Module grid and charges types
Writen long time ago, convenient in force, but could evolve. More...

Functions/Subroutines

subroutine print_gridtype (t_grid)
 Print the name of the grid given its number. More...
 
integer function get_nb_gridtype (name)
 Get the grid number given its name. More...
 
integer function get_sizeof_sgrid ()
 function could be in mod_setofgrid
not really used More...
 
subroutine print_analyticaltype (code_anal)
 Print the name of the grid given its number. More...
 
integer function get_nb_analyticaltype (name)
 Get the grid number given its name. More...
 
integer function get_sizeof_analytic_grid ()
 function could be in mod_setofgrid
not really used More...
 

Variables

integer, parameter electro =1
 
integer, parameter desolv =2
 
integer, parameter hydrophob =3
 
integer, parameter repulsive_lj =4
 
integer, parameter lennardjones =5
 
integer, parameter image_charge = 6
 
integer, parameter metal_desolv = 7
 
integer, parameter exclusion =8
 
integer, parameter accessibility =9
 
integer, parameter list_surfatom =10
 
integer, parameter charge =11
 
integer, parameter charge_square =12
 
integer, dimension(12) enum_grid_types = [electro,desolv,hydrophob,repulsive_lj,lennardjones, image_charge, metal_desolv, exclusion,accessibility,list_surfatom, charge, charge_square]
 
integer, parameter debyeh =-1
 
integer, parameter other =-2
 
integer, dimension(2) enum_analytic_types = [debyeh, other]
 
integer enum_grid_force_calc = 5
 only the first enum_grid_force_calc are used for force and energies computation More...
 

Detailed Description

Module grid and charges types
Writen long time ago, convenient in force, but could evolve.

Function/Subroutine Documentation

◆ get_nb_analyticaltype()

integer function mod_gridtype::get_nb_analyticaltype ( character, dimension(*), intent(in)  name)

Get the grid number given its name.

Do not enter this function with gdb (in eclipse at least), bug because of name*(*) !!

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◆ get_nb_gridtype()

integer function mod_gridtype::get_nb_gridtype ( character, dimension(*), intent(in)  name)

Get the grid number given its name.

Do not enter this function with gdb (in eclipse at least), bug because of name*(*) !!

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◆ get_sizeof_analytic_grid()

integer function mod_gridtype::get_sizeof_analytic_grid ( )

function could be in mod_setofgrid
not really used

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◆ get_sizeof_sgrid()

integer function mod_gridtype::get_sizeof_sgrid ( )

function could be in mod_setofgrid
not really used

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◆ print_analyticaltype()

subroutine mod_gridtype::print_analyticaltype ( integer, intent(in)  code_anal)

Print the name of the grid given its number.

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◆ print_gridtype()

subroutine mod_gridtype::print_gridtype ( integer, intent(in)  t_grid)

Print the name of the grid given its number.

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Variable Documentation

◆ accessibility

integer, parameter mod_gridtype::accessibility =9

◆ charge

integer, parameter mod_gridtype::charge =11

◆ charge_square

integer, parameter mod_gridtype::charge_square =12

◆ debyeh

integer, parameter mod_gridtype::debyeh =-1

◆ desolv

integer, parameter mod_gridtype::desolv =2

◆ electro

integer, parameter mod_gridtype::electro =1

◆ enum_analytic_types

integer, dimension(2) mod_gridtype::enum_analytic_types = [debyeh, other]

◆ enum_grid_force_calc

integer mod_gridtype::enum_grid_force_calc = 5

only the first enum_grid_force_calc are used for force and energies computation

◆ enum_grid_types

◆ exclusion

integer, parameter mod_gridtype::exclusion =8

◆ hydrophob

integer, parameter mod_gridtype::hydrophob =3

◆ image_charge

integer, parameter mod_gridtype::image_charge = 6

◆ lennardjones

integer, parameter mod_gridtype::lennardjones =5

◆ list_surfatom

integer, parameter mod_gridtype::list_surfatom =10

◆ metal_desolv

integer, parameter mod_gridtype::metal_desolv = 7

◆ other

integer, parameter mod_gridtype::other =-2

◆ repulsive_lj

integer, parameter mod_gridtype::repulsive_lj =4
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