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...

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...

Functions/Subroutines
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.
subroutine	get_vdw (this, atom_name, vdw_value)
subroutine	get_test_charge (this, atom_name, residue_name, charge)
subroutine	print_array_atom (this)

Variables
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)

Function/Subroutine Documentation

delete_van()

subroutine mod_van::delete_van

(

type ( type_van )

this

)

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get_test_charge()

subroutine mod_van::get_test_charge	(	type ( type_van )	this,
		character(3), intent(in)	atom_name,
		character(3), intent(in)	residue_name,
		real ( kind = 4 ), intent(out)	charge
	)

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get_vdw()

subroutine mod_van::get_vdw	(	type ( type_van )	this,
		character(2), intent(in)	atom_name,
		real ( kind=8 )	vdw_value
	)

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init_van()

subroutine mod_van::init_van

(

type ( type_van )

this

)

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new_atom()

subroutine mod_van::new_atom	(	type ( atom_van )	this,
		character, intent(in)	name,
		character, intent(in)	resid,
		real(kind=8)	vdw
	)

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new_tcharge()

subroutine mod_van::new_tcharge	(	type ( atom_tcharge )	this,
		character, intent(in)	name,
		character, intent(in)	resid,
		real(kind=4)	tcharge
	)

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print_array_atom()

subroutine mod_van::print_array_atom

(

type ( type_van )

this

)

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read_add_file()

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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set_default_testcharges()

subroutine mod_van::set_default_testcharges	(	type ( type_van )	this,
		integer	nb_line_tcharge
	)

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Variable Documentation

default_name

character(2), dimension(nb_default_vdw), parameter mod_van::default_name = (/ 'C*' , 'N*' , 'O*' , 'H*' , 'P*' , 'S*'/)

default_resid

character(3), dimension(nb_default_vdw), parameter mod_van::default_resid = (/ ' ', ' ',' ', ' ' ,' ', ' '/)

default_vdw

real(kind=8), dimension(nb_default_vdw), parameter mod_van::default_vdw = (/ 1.9d0 , 1.625d0, 1.48d0 , 1.2d0 , 1.9d0 , 1.85d0 /)

io_ext_file

integer, parameter mod_van::io_ext_file = 12345

nb_default_tcharge

integer, parameter mod_van::nb_default_tcharge = 23

nb_default_vdw

integer, parameter mod_van::nb_default_vdw = 6