Module grace
source code
Module for interfacing with Grace (also known as Xmgrace, Xmgr, and
ace).
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 '
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Imports:
system,
warn,
RelaxError,
RelaxNoSequenceError,
RelaxNoSimError,
get_file_path,
open_write_file,
test_binary,
write_xy_data,
write_xy_header,
RelaxWarning,
pipe_control,
count_molecules,
count_residues,
count_spins,
exists_mol_res_spin_data,
pipes,
add_result_file,
assemble_data,
specific_analyses,
Status
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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