SDA  7.1
Simulation of Diffusional Association
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mod_van Module Reference

group VdW and test charges(for ECM) define predefined values which can be overwritten by the user (add_atoms file) More...

Collaboration diagram for mod_van:

Data Types

type  atom_tcharge
 Make a separate group for test_charge values. More...
 
type  atom_van
 For VdW values. More...
 
type  type_van
 Regroup VdW and test charges in one object. More...
 

Public Member Functions

subroutine new_atom (this, name, resid, vdw)
 
subroutine new_tcharge (this, name, resid, tcharge)
 
subroutine set_default_testcharges (this, nb_line_tcharge)
 
subroutine init_van (this)
 
subroutine delete_van (this)
 
subroutine read_add_file (this, nb_line_vdw, nb_line_tcharge)
 Read add_atoms file.
copy from read_input_file style. More...
 
subroutine get_vdw (this, atom_name, vdw_value)
 
subroutine get_test_charge (this, atom_name, residue_name, charge)
 
subroutine print_array_atom (this)
 

Public Attributes

integer, parameter io_ext_file = 12345
 
integer, parameter nb_default_vdw = 6
 
character(2), dimension(nb_default_vdw),
parameter 
default_name = (/ 'C*' , 'N*' , 'O*' , 'H*' , 'P*' , 'S*'/)
 
character(3), dimension(nb_default_vdw),
parameter 
default_resid = (/ ' ', ' ',' ', ' ' ,' ', ' '/)
 
real(kind=8), dimension(nb_default_vdw),
parameter 
default_vdw = (/ 1.9d0 , 1.625d0, 1.48d0 , 1.2d0 , 1.9d0 , 1.85d0 /)
 
integer, parameter nb_default_tcharge = 23
 

Detailed Description

group VdW and test charges(for ECM) define predefined values which can be overwritten by the user (add_atoms file)

Member Function/Subroutine Documentation

subroutine mod_van::read_add_file ( type ( type_van this,
integer, intent(out)  nb_line_vdw,
integer, intent(out)  nb_line_tcharge 
)

Read add_atoms file.
copy from read_input_file style.

Parameters
this: instance of mod_van
nb_line_vdw,nb_line_tcharge: number of input read from add_atoms

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The documentation for this module was generated from the following file: