Package pipe_control :: Module grace
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Module grace

source code

Module for interfacing with Grace (also known as Xmgrace, Xmgr, and ace).

Functions [hide private]
str
determine_seq_type(spin_id=None)
Determine the spin sequence data type.
source code
list of list of str
get_data_types()
Get all of the data types to plot for the current data pipe.
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view(file=None, dir=None, grace_exe='xmgrace')
Execute Grace.
source code
Variables [hide private]
  status = Status()
  __package__ = 'pipe_control'

Imports: system, get_file_path, test_binary, count_molecules, count_residues, count_spins, return_api, Status


Function Details [hide private]

determine_seq_type(spin_id=None)

source code 

Determine the spin sequence data type.

The purpose is to identify systems whereby only spins or only residues exist.

Parameters:
  • spin_id (str) - The spin identification string.
Returns: str
The spin sequence data type. This can be one of 'spin', 'res,' or 'mixed'.

get_data_types()

source code 

Get all of the data types to plot for the current data pipe.

Returns: list of list of str
A list of lists of all the allowable data type descriptions and their values.

view(file=None, dir=None, grace_exe='xmgrace')

source code 

Execute Grace.

Parameters:
  • file (str) - The name of the file to open in Grace.
  • dir (str) - The optional directory containing the file.
  • grace_exe (str) - The name of the Grace executable file. This should be located within the system path.