I/O subroutines for helium. More...

Functions/Subroutines
subroutine, public	helium_read_xyz (coords, file_name, para_env)
	Read XYZ coordinates from file.

subroutine, public	helium_write_setup (helium)
	Write helium parameters to the output unit.

subroutine, public	helium_write_line (line)
	Writes out a line of text to the default output unit.

subroutine, public	helium_print_energy (helium_env)
	Print energies according to HELIUMPRINTENERGY.

subroutine, public	helium_print_vector (helium_env, pkey, data, uconv, col_label, cmmnt, fname, fpos, avg)
	Print a 3D real vector according to printkey <pkey>

subroutine, public	helium_print_accepts (helium_env)
	Print acceptance counts according to HELIUMPRINTACCEPTS.

subroutine, public	helium_print_perm (helium_env)
	Print permutation state according to HELIUMPRINTPERM.

subroutine, public	helium_print_action (pint_env, helium_env)
	Print helium action file to HELIUMPRINTACTION.

subroutine, public	helium_print_coordinates (helium_env)
	Print coordinates according to HELIUMPRINTCOORDINATES.

subroutine, public	helium_print_rdf (helium_env)
	Print radial distribution functions according to HELIUMPRINTRDF.

subroutine, public	helium_print_rho (helium_env)
	Print densities according to HELIUMPRINTRHO.

subroutine, public	helium_write_cubefile (unit, comment, origin, deltar, ndim, data)
	Write volumetric data to an orthorhombic cubefile.

subroutine, public	helium_print_plength (helium_env)
	Print permutation length according to HELIUMPRINTPLENGTH.

subroutine, public	helium_print_force (helium_env)
	Print helium force according to HELIUMPRINTFORCE.

Detailed Description

I/O subroutines for helium.

Author: Lukasz Walewski

Date: 2009-06-08

Function/Subroutine Documentation

◆ helium_read_xyz()

subroutine, public helium_io::helium_read_xyz	(	real(kind=dp), dimension(:), pointer	coords,
		character(len=default_path_length)	file_name,
		type(mp_para_env_type), pointer	para_env
	)

Read XYZ coordinates from file.

Parameters

coords	...
file_name	...
para_env	...

Date: 2009-06-03

Author: Lukasz Walewski

Note: This is a parallel routine, all ranks get coords defined

Definition at line 101 of file helium_io.F.

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◆ helium_write_setup()

subroutine, public helium_io::helium_write_setup ( type(helium_solvent_type), pointer helium )

Write helium parameters to the output unit.

Parameters

helium ...

Date: 2009-06-03

History: 2023-07-23 Modified to work with NNP solute-solvent interactions [lduran]

Author: Lukasz Walewski

Definition at line 186 of file helium_io.F.

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◆ helium_write_line()

subroutine, public helium_io::helium_write_line ( character(len=*), intent(in) line )

Writes out a line of text to the default output unit.

Parameters

line ...

Date: 2009-07-10

Author: Lukasz Walewski

Definition at line 446 of file helium_io.F.

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◆ helium_print_energy()

subroutine, public helium_io::helium_print_energy ( type(helium_solvent_p_type), dimension(:), pointer helium_env )

Print energies according to HELIUMPRINTENERGY.

Parameters

helium_env ...

Date: 2009-06-08

History: 2016-07-14 Modified to work with independent helium_env [cschran]

Author: Lukasz Walewski

Definition at line 474 of file helium_io.F.

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◆ helium_print_vector()

subroutine, public helium_io::helium_print_vector	(	type(helium_solvent_p_type), dimension(:), pointer	helium_env,
		character(len=*)	pkey,
		real(kind=dp), dimension(:), pointer	data,
		real(kind=dp)	uconv,
		character(len=*), dimension(3)	col_label,
		character(len=*)	cmmnt,
		character(len=*)	fname,
		character(len=*), optional	fpos,
		logical, optional	avg
	)

Print a 3D real vector according to printkey <pkey>

Parameters

helium_env	...
pkey	...
DATA	...
uconv	...
col_label	...
cmmnt	...
fname	...
fpos	...
avg	...

Date: 2014-09-09

History: 2016-07-14 Modified to work with independent helium_env [cschran]

Author: Lukasz Walewski

Definition at line 584 of file helium_io.F.

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◆ helium_print_accepts()

subroutine, public helium_io::helium_print_accepts ( type(helium_solvent_p_type), dimension(:), pointer helium_env )

Print acceptance counts according to HELIUMPRINTACCEPTS.

Parameters

helium_env ...

Date: 2010-05-27

History: 2016-07-14 Modified to work with independent helium_env [cschran]

Author: Lukasz Walewski

Definition at line 725 of file helium_io.F.

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◆ helium_print_perm()

subroutine, public helium_io::helium_print_perm ( type(helium_solvent_p_type), dimension(:), pointer helium_env )

Print permutation state according to HELIUMPRINTPERM.

Parameters

helium_env ...

Date: 2010-06-07

History: 2016-07-14 Modified to work with independent helium_env [cschran]

Author: Lukasz Walewski

Definition at line 794 of file helium_io.F.

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◆ helium_print_action()

subroutine, public helium_io::helium_print_action	(	type(pint_env_type), intent(in)	pint_env,
		type(helium_solvent_p_type), dimension(:), pointer	helium_env
	)

Print helium action file to HELIUMPRINTACTION.

Parameters

pint_env	...
helium_env	...

Date: 2016-06-07

History: 2016-07-14 Modified to work with independent helium_env [cschran]

Author: Felix Uhl

Definition at line 987 of file helium_io.F.

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◆ helium_print_coordinates()

subroutine, public helium_io::helium_print_coordinates ( type(helium_solvent_p_type), dimension(:), pointer helium_env )

Print coordinates according to HELIUMPRINTCOORDINATES.

Parameters

helium_env ...

Date: 2009-07-16

History: 2016-07-14 Modified to work with independent helium_env [cschran]

Author: Lukasz Walewski

Definition at line 1106 of file helium_io.F.

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◆ helium_print_rdf()

subroutine, public helium_io::helium_print_rdf ( type(helium_solvent_p_type), dimension(:), pointer helium_env )

Print radial distribution functions according to HELIUMPRINTRDF.

Parameters

helium_env ...

Date: 2009-07-23

History: 2016-07-14 Modified to work with independent helium_env [cschran]

Author: Lukasz Walewski

Definition at line 1402 of file helium_io.F.

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◆ helium_print_rho()

subroutine, public helium_io::helium_print_rho ( type(helium_solvent_p_type), dimension(:), pointer helium_env )

Print densities according to HELIUMPRINTRHO.

Parameters

helium_env ...

Date: 2011-06-21

History: 08.2015 cleaned code from unneeded arrays 2016-07-14 Modified to work with independent helium_env [cschran]

Author: Lukasz Walewski

Definition at line 1533 of file helium_io.F.

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◆ helium_write_cubefile()

subroutine, public helium_io::helium_write_cubefile	(	integer, intent(in)	unit,
		character(len=default_string_length), intent(in)	comment,
		real(kind=dp), dimension(3), intent(in)	origin,
		real(kind=dp), intent(in)	deltar,
		integer, intent(in)	ndim,
		real(kind=dp), dimension(:, :, :), intent(in), pointer	data
	)

Write volumetric data to an orthorhombic cubefile.

Parameters

unit	unit number to which output will be sent
comment	description of the data stored in the cubefile
origin	position of the cubefile origin
deltar	voxel side length
ndim	number of voxels in each dimension
DATA	array (ndim x ndim x ndim) with the data for output

Date: 2013-11-25

Author: Lukasz Walewski

Definition at line 1660 of file helium_io.F.

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◆ helium_print_plength()

subroutine, public helium_io::helium_print_plength ( type(helium_solvent_p_type), dimension(:), pointer helium_env )

Print permutation length according to HELIUMPRINTPLENGTH.

Parameters

helium_env ...

Date: 2010-06-07

History: 2016-07-14 Modified to work with independent helium_env [cschran]

Author: Lukasz Walewski

Definition at line 1725 of file helium_io.F.

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◆ helium_print_force()

subroutine, public helium_io::helium_print_force ( type(helium_solvent_p_type), dimension(:), pointer helium_env )

Print helium force according to HELIUMPRINTFORCE.

Parameters

helium_env ...

Date: 2010-01-27

History: 2016-07-14 Modified to work with independent helium_env [cschran]

Author: Lukasz Walewski

Definition at line 1784 of file helium_io.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ helium_read_xyz()

◆ helium_write_setup()

◆ helium_write_line()

◆ helium_print_energy()

◆ helium_print_vector()

◆ helium_print_accepts()

◆ helium_print_perm()

◆ helium_print_action()

◆ helium_print_coordinates()

◆ helium_print_rdf()

◆ helium_print_rho()

◆ helium_write_cubefile()

◆ helium_print_plength()

◆ helium_print_force()