Module catia
source code
Functions for interfacing with Flemming Hansen's CATIA program.
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catia_input(file=' Fit.catia ' ,
dir=None,
output_dir=' output ' ,
force=False)
Create the CATIA input files. |
source code
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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. |
source code
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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. |
source code
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str
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__package__ = ' specific_analyses.relax_disp '
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Imports:
dep_check,
F_OK,
access,
chdir,
getcwd,
sep,
PIPE,
Popen,
sys,
EXP_TYPE_CPMG_SQ,
RelaxError,
RelaxDirError,
mkdir_nofail,
open_write_file,
test_binary,
check_mol_res_spin_data,
spin_loop,
check_pipe,
check_model_type,
check_spectra_id_setup,
loop_frq,
loop_offset_point,
return_param_key_from_data
catia_execute(file=' Fit.catia ' ,
dir=None,
binary=None)
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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.
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catia_input(file=' Fit.catia ' ,
dir=None,
output_dir=' output ' ,
force=False)
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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.
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write_main_file(file=None,
dir=None,
output_dir=None,
f_tol=1e-25,
max_iter=10000000,
r1=False,
force=False)
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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.
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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)
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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.
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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.
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write_r2eff_files(input_dir=None,
base_dir=None,
force=False)
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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.
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