writing and printing the files, trajectory (pos, cell, dipoles) as well as restart files

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Functions/Subroutines
character(len=default_path_length) function, public	expand_file_name_char (file_name, extra)
	placing a character string at the end of a file name (before the file extension)

character(len=default_path_length) function, public	expand_file_name_temp (file_name, rvalue)
	placing the temperature at the end of a file name (before the file extension)

character(len=default_path_length) function, public	expand_file_name_int (file_name, ivalue)
	placing an integer at the end of a file name (before the file extension)

subroutine, public	print_restart_file (tmc_env, job_counts, timings)
	prints out the TMC restart files with all last configurations and counters etc.

subroutine, public	read_restart_file (tmc_env, job_counts, timings, file_name)
	reads the TMC restart file with all last configurations and counters etc.

subroutine, public	write_result_list_element (result_list, result_count, conf_updated, accepted, tmc_params)
	select the correct configuration to print out the (coordinates, forces, cell ...)

subroutine, public	write_element_in_file (elem, tmc_params, temp_index, file_name, conf_nr, conf_info)
	writes the trajectory element in a file from sub tree element

subroutine, public	write_dipoles_in_file (file_name, conf_nr, dip, file_ext)
	writes the cell dipoles in dipole trajectory file

subroutine, public	read_element_from_file (elem, tmc_ana, conf_nr, stat)
	read the trajectory element from a file from sub tree element

subroutine, public	analyse_files_open (tmc_ana, stat, dir_ind)
	opens the files for reading configurations data to analyze

subroutine, public	analyse_files_close (tmc_ana)
	close the files for reading configurations data to analyze

Detailed Description

writing and printing the files, trajectory (pos, cell, dipoles) as well as restart files

usually just the Markov Chain elements are regarded, the elements beside this trajectory are neglected
futrthermore (by option) just the accepted configurations are print out to reduce the file sizes
History
12.2012 created [Mandes Schoenherr]

Author
Mandes

Function/Subroutine Documentation

◆ expand_file_name_char()

character(len=default_path_length) function, public tmc_file_io::expand_file_name_char	(	character(len=*)	file_name,
		character(len=*)	extra
	)

placing a character string at the end of a file name (before the file extension)

Parameters

file_name	original file name
extra	string to be added before the file extension

Returns: the new filename

Author: Mandes 11.2012

Definition at line 101 of file tmc_file_io.F.

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◆ expand_file_name_temp()

character(len=default_path_length) function, public tmc_file_io::expand_file_name_temp	(	character(len=*)	file_name,
		real(kind=dp)	rvalue
	)

placing the temperature at the end of a file name (before the file extension)

Parameters

file_name	original file name
rvalue	temperature to be added

Returns: the new filename

Author: Mandes 11.2012

Definition at line 128 of file tmc_file_io.F.

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◆ expand_file_name_int()

character(len=default_path_length) function, public tmc_file_io::expand_file_name_int	(	character(len=*)	file_name,
		integer	ivalue
	)

placing an integer at the end of a file name (before the file extension)

Parameters

file_name	original file name
ivalue	number to be added

Returns: the new filename

Author: Mandes 11.2012

Definition at line 165 of file tmc_file_io.F.

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◆ print_restart_file()

subroutine, public tmc_file_io::print_restart_file	(	type(tmc_env_type), pointer	tmc_env,
		integer, dimension(:)	job_counts,
		real(kind=dp), dimension(4)	timings
	)

prints out the TMC restart files with all last configurations and counters etc.

Parameters

tmc_env	the tmc environment, storing result lists and counters an in temperatures
job_counts	the counters for counting the submitted different job types
timings	...

Author: Mandes 11.2012

Definition at line 207 of file tmc_file_io.F.

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◆ read_restart_file()

subroutine, public tmc_file_io::read_restart_file	(	type(tmc_env_type), pointer	tmc_env,
		integer, dimension(:)	job_counts,
		real(kind=dp), dimension(4)	timings,
		character(len=*)	file_name
	)

reads the TMC restart file with all last configurations and counters etc.

Parameters

tmc_env	the tmc environment, storing result lists and counters an in temperatures
job_counts	the counters for counting the submitted different job types
timings	...
file_name	the restart file name

Author: Mandes 11.2012

Definition at line 276 of file tmc_file_io.F.

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◆ write_result_list_element()

subroutine, public tmc_file_io::write_result_list_element	(	type(elem_array_type), dimension(:), pointer	result_list,
		integer, dimension(:), pointer	result_count,
		integer	conf_updated,
		logical, intent(in)	accepted,
		type(tmc_param_type), pointer	tmc_params
	)

select the correct configuration to print out the (coordinates, forces, cell ...)

Parameters

result_list	list of configurations for each temperature
result_count	list with number of Markov Chain number for each teperature (index 0 for global tree)
conf_updated	index of the updated (modified element)
accepted	acceptance flag
tmc_params	TMC environment parameters

Author: Mandes 02.2013

Definition at line 364 of file tmc_file_io.F.

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◆ write_element_in_file()

subroutine, public tmc_file_io::write_element_in_file	(	type(tree_type), pointer	elem,
		type(tmc_param_type), pointer	tmc_params,
		integer, optional	temp_index,
		character(len=*), optional	file_name,
		integer, optional	conf_nr,
		character(len=*), optional	conf_info
	)

writes the trajectory element in a file from sub tree element

Parameters

elem	actual tree element to be printed out
tmc_params	TMC environment parameters
temp_index	...
file_name	file name will be extended by type of file (pos, cell,...)
conf_nr	Markov chain element number
conf_info	whole header line

Author: Mandes 11.2012

Definition at line 420 of file tmc_file_io.F.

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◆ write_dipoles_in_file()

subroutine, public tmc_file_io::write_dipoles_in_file	(	character(len=default_path_length)	file_name,
		integer	conf_nr,
		real(kind=dp), dimension(:), pointer	dip,
		character(len=*), intent(in), optional	file_ext
	)

writes the cell dipoles in dipole trajectory file

Parameters

file_name	...
conf_nr	...
dip	...
file_ext	...

author Mandes 11.2012

Definition at line 573 of file tmc_file_io.F.

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◆ read_element_from_file()

subroutine, public tmc_file_io::read_element_from_file	(	type(tree_type), pointer	elem,
		type(tmc_analysis_env), pointer	tmc_ana,
		integer	conf_nr,
		integer	stat
	)

read the trajectory element from a file from sub tree element

Parameters

elem	actual tree element to be printed out
tmc_ana	TMC analysis environment parameters
conf_nr	Markov chain element number (input the old number and read only if conf nr from file is greater
stat	...

Author: Mandes 03.2013

Definition at line 619 of file tmc_file_io.F.

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◆ analyse_files_open()

subroutine, public tmc_file_io::analyse_files_open	(	type(tmc_analysis_env), pointer	tmc_ana,
		integer	stat,
		integer, optional	dir_ind
	)

opens the files for reading configurations data to analyze

Parameters

tmc_ana	...
stat	...
dir_ind	...

author Mandes 02.2013

Definition at line 944 of file tmc_file_io.F.

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◆ analyse_files_close()

subroutine, public tmc_file_io::analyse_files_close ( type(tmc_analysis_env), pointer tmc_ana )

close the files for reading configurations data to analyze

Parameters

tmc_ana	...

author Mandes 02.2013

Definition at line 1044 of file tmc_file_io.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ expand_file_name_char()

◆ expand_file_name_temp()

◆ expand_file_name_int()

◆ print_restart_file()

◆ read_restart_file()

◆ write_result_list_element()

◆ write_element_in_file()

◆ write_dipoles_in_file()

◆ read_element_from_file()

◆ analyse_files_open()

◆ analyse_files_close()