Module grace
source code
Module for interfacing with Grace (also known as Xmgrace, Xmgr, and
ace).
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status = Status()
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__package__ = ' pipe_control '
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Imports:
system,
get_file_path,
test_binary,
count_molecules,
count_residues,
count_spins,
return_api,
Status
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'.
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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.
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view(file=None,
dir=None,
grace_exe=' xmgrace ' )
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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.
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