Package generic_fns :: Module dasha
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Module dasha

source code

Module for interfacing with Dasha.

Functions [hide private]
 
__deselect_spins()
Deselect spins with no or too little data, that are overfitting, etc.
source code
 
create(algor='LM', dir=None, force=False)
Create the Dasha script file 'dasha_script' for controlling the program.
source code
 
create_script(file, model_type, algor)
Create the Dasha script file.
source code
 
execute(dir, force, binary)
Execute Dasha.
source code
 
extract(dir)
Extract the data from the Dasha results files.
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read_results(file=None, dir=None, scaling=1.0)
Extract the data from the Dasha results file.
source code
Variables [hide private]
  __package__ = 'generic_fns'

Imports: dep_check, pi, F_OK, access, chdir, getcwd, sep, PIPE, Popen, sys, angles, diffusion_tensor, pipes, relax_data, value, return_interatom_list, exists_mol_res_spin_data, first_residue_num, last_residue_num, residue_loop, return_spin, spin_loop, RelaxDirError, RelaxError, RelaxFileError, RelaxNoPdbError, RelaxNoSequenceError, RelaxNoTensorError, extract_data, mkdir_nofail, open_write_file, strip, test_binary, model_free_obj


Function Details [hide private]

create(algor='LM', dir=None, force=False)

source code 

Create the Dasha script file 'dasha_script' for controlling the program.

Parameters:
  • algor (str) - The optimisation algorithm to use. This can be the Levenberg-Marquardt algorithm 'LM' or the Newton-Raphson algorithm 'NR'.
  • dir (str or None) - The optional directory to place the script into.
  • force (bool) - A flag which if True will cause any pre-existing file to be overwritten.

create_script(file, model_type, algor)

source code 

Create the Dasha script file.

Parameters:
  • file (file object) - The opened file descriptor.
  • model_type (str) - The model-free model type.
  • algor (str) - The optimisation algorithm to use. This can be the Levenberg-Marquardt algorithm 'LM' or the Newton-Raphson algorithm 'NR'.

execute(dir, force, binary)

source code 

Execute Dasha.

Parameters:
  • dir (str or None) - The optional directory where the script is located.
  • force (bool) - A flag which if True will cause any pre-existing files to be overwritten by Dasha.
  • binary (str) - The name of the Dasha binary file. This can include the path to the binary.

extract(dir)

source code 

Extract the data from the Dasha results files.

Parameters:
  • dir (str or None) - The optional directory where the results file is located.

read_results(file=None, dir=None, scaling=1.0)

source code 

Extract the data from the Dasha results file.

Parameters:
  • file (str) - The name of the file to open.
  • dir (str or None) - The directory containing the file (defaults to the current directory if None).
  • scaling (float) - The parameter scaling factor.