Package specific_analyses :: Package relax_disp :: Module catia
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Module catia

source code

Functions for interfacing with Flemming Hansen's CATIA program.

Functions [hide private]
 
catia_execute(file='Fit.catia', dir=None, binary=None)
Create the CATIA input files.
source code
 
catia_input(file='Fit.catia', dir=None, output_dir='output', force=False)
Create the CATIA input files.
source code
 
write_main_file(file=None, dir=None, output_dir=None, f_tol=1e-25, max_iter=10000000, r1=False, force=False)
Create the main CATIA execution file.
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write_param_files(global_file=None, kex=1500.0, pA=0.95, set_file=None, dir=None, r1=False, force=False)
Create the CATIA parameter files.
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str
frq_label(frq)
Convert the frequency in Hz to a label in MHz.
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write_r2eff_files(input_dir=None, base_dir=None, force=False)
Create the CATIA R2eff input files.
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Variables [hide private]
  __package__ = 'specific_analyses.relax_disp'

Imports: dep_check, F_OK, access, chdir, getcwd, sep, PIPE, Popen, sys, RelaxError, RelaxDirError, mkdir_nofail, open_write_file, test_binary, pipes, check_mol_res_spin_data, spin_loop, check_model_type, check_spectra_id_setup, loop_frq, loop_offset_point, return_param_key_from_data, EXP_TYPE_CPMG_SQ


Function Details [hide private]

catia_execute(file='Fit.catia', dir=None, binary=None)

source code 

Create the CATIA input files.

Parameters:
  • file (str) - The main CATIA execution file.
  • dir (str or None) - The optional directory to place the files into. If None, then the files will be placed into the current directory.
  • binary (str) - The name of the CATIA binary file. This can include the path to the binary.

catia_input(file='Fit.catia', dir=None, output_dir='output', force=False)

source code 

Create the CATIA input files.

Parameters:
  • file (str) - The main CATIA execution file.
  • dir (str or None) - The optional directory to place the files into. If None, then the files will be placed into the current directory.
  • output_dir (str) - The CATIA output directory, located within the directory specified by the dir argument. This directory will be created.
  • force (Bool) - A flag which if True will cause all pre-existing files to be overwritten.

write_main_file(file=None, dir=None, output_dir=None, f_tol=1e-25, max_iter=10000000, r1=False, force=False)

source code 

Create the main CATIA execution file.

Parameters:
  • file (str) - The main CATIA execution file.
  • dir (str or None) - The directory to place the files into.
  • output_dir (str) - The CATIA output directory, located within the directory specified by the dir argument. This directory will be created.
  • r1 (bool) - A flag which if True will cause the R1 data to be used for off-resonance effects.
  • force (bool) - A flag which if True will cause a pre-existing file to be overwritten.

write_param_files(global_file=None, kex=1500.0, pA=0.95, set_file=None, dir=None, r1=False, force=False)

source code 

Create the CATIA parameter files.

Parameters:
  • global_file (str) - The name of the global parameter file.
  • set_file (str) - The name of the parameter set file.
  • dir (str) - The base directory to place the files into.
  • r1 (bool) - A flag which if True will cause the R1 data to be used for off-resonance effects.
  • force (bool) - A flag which if True will cause a pre-existing file to be overwritten.

frq_label(frq)

source code 

Convert the frequency in Hz to a label in MHz.

Parameters:
  • frq (float) - The frequency to convert.
Returns: str
The frequency in MHz as a label.

write_r2eff_files(input_dir=None, base_dir=None, force=False)

source code 

Create the CATIA R2eff input files.

Parameters:
  • input_dir (str) - The special directory for the R2eff input files.
  • base_dir (str) - The base directory to place the files into.
  • force (bool) - A flag which if True will cause a pre-existing file to be overwritten.