Module grace
source code
Module for interfacing with Grace (also known as Xmgrace, Xmgr, and
ace).
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list of str or None, list of int or None, list of int or None, list
of str or None
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axis_setup(data_type=None,
norm=True)
Determine the axis information for relax data store specific data. |
source code
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str
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list of list of str
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write(x_data_type='res_num',
y_data_type=None,
spin_id=None,
plot_data='value',
file=None,
dir=None,
force=False,
norm=True)
Writing data to a file. |
source code
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status = Status()
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__package__ = 'pipe_control' |
Imports:
system,
warn,
RelaxError,
RelaxNoSequenceError,
RelaxNoSimError,
get_file_path,
open_write_file,
test_binary,
write_xy_data,
write_xy_header,
RelaxWarning,
count_molecules,
count_residues,
count_spins,
exists_mol_res_spin_data,
pipes,
add_result_file,
assemble_data,
return_api,
Status
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Determine the axis information for relax data store specific data.
- Parameters:
data_type (list of str) - The axis data category (in the [X, Y] list format).norm (bool) - The normalisation flag which if set to True will cause all graphs
to be normalised to a starting value of 1. - Returns: list of str or None, list of int or None, list of int or None, list
of str or None
- The axis information. This includes the sequence type, the list
of lower bounds, the list of upper bounds, and the axis labels.
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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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write(x_data_type='res_num',
y_data_type=None,
spin_id=None,
plot_data='value',
file=None,
dir=None,
force=False,
norm=True)
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Writing data to a file.
- Parameters:
x_data_type (str) - The category of the X-axis data.y_data_type (str) - The category of the Y-axis data.spin_id (str) - The spin identification string.plot_data (str) - The type of the plotted data, one of 'value', 'error', or 'sim'.file (str) - The name of the Grace file to create.dir (str) - The optional directory to place the file into.force (bool) - Boolean argument which if True causes the file to be overwritten
if it already exists.norm (bool) - The normalisation flag which if set to True will cause all graphs
to be normalised to a starting value of 1.
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