Module selection

Module for selecting and deselecting spins.

Functions

desel_all()
Deselect all spins.

desel_read(file=None, dir=None, file_data=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, boolean='AND', change_all=False)
Deselect the spins contained in the given file.

desel_spin(spin_id=None, boolean='AND', change_all=False)
Deselect specific spins.

is_mol_selected(selection=None)
Query if the molecule is selected.

is_res_selected(selection=None)
Query if the residue is selected.

is_spin_selected(selection=None)
Query if the spin is selected.

reverse(spin_id=None)
Reversal of spin selections.

sel_all()
Select all residues.

sel_read(file=None, dir=None, file_data=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, boolean='OR', change_all=False)
Select the spins contained in the given file.

sel_spin(spin_id=None, boolean='OR', change_all=False)
Select specific spins.

Variables

__package__ = 'generic_fns'

Imports: warn, exists_mol_res_spin_data, generate_spin_id_data_array, return_spin, spin_loop, pipes, RelaxError, RelaxNoSequenceError, read_spin_data, RelaxNoSpinWarning

Function Details

desel_all()

Deselect all spins.

Raises:

• RelaxNoSequenceError - If no molecule/residue/spins sequence data exists.

desel_read(file=None, dir=None, file_data=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, boolean='AND', change_all=False)

Deselect the spins contained in the given 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).
• file_data (list of lists) - An alternative opening a file, if the data already exists in the correct format. The format is a list of lists where the first index corresponds to the row and the second the column.
• spin_id_col (int or None) - The column containing the spin ID strings. If supplied, the mol_name_col, res_name_col, res_num_col, spin_name_col, and spin_num_col arguments must be none.
• mol_name_col (int or None) - The column containing the molecule name information. If supplied, spin_id_col must be None.
• res_name_col (int or None) - The column containing the residue name information. If supplied, spin_id_col must be None.
• res_num_col (int or None) - The column containing the residue number information. If supplied, spin_id_col must be None.
• spin_name_col (int or None) - The column containing the spin name information. If supplied, spin_id_col must be None.
• spin_num_col (int or None) - The column containing the spin number information. If supplied, spin_id_col must be None.
• sep (str or None) - The column separator which, if None, defaults to whitespace.
• spin_id (None or str) - The spin ID string used to restrict data loading to a subset of all spins.
• boolean (str) - The boolean operator used to deselect the spin systems with. It can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. This will be ignored if the change_all flag is set.
• change_all (bool) - A flag which if True will cause all spins not specified in the file to be selected. Only the boolean operator 'AND' is compatible with this flag set to True (all others will be ignored).

Raises:

• RelaxNoSequenceError - If no molecule/residue/spins sequence data exists.
• RelaxError - If the boolean operator is unknown.

desel_spin(spin_id=None, boolean='AND', change_all=False)

Deselect specific spins.

Parameters:

• spin_id (str or None) - The spin identification string.
• boolean (str) - The boolean operator used to deselect the spin systems with. It can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. This will be ignored if the change_all flag is set.
• change_all (bool) - A flag which if True will cause all spins not specified in the file to be selected. Only the boolean operator 'AND' is compatible with this flag set to True (all others will be ignored).

Raises:

• RelaxNoSequenceError - If no molecule/residue/spins sequence data exists.
• RelaxError - If the boolean operator is unknown.

is_mol_selected(selection=None)

Query if the molecule is selected.

Parameters:

• selection (str) - The molecule ID string.

is_res_selected(selection=None)

Query if the residue is selected.

Parameters:

• selection (str) - The residue ID string.

is_spin_selected(selection=None)

Query if the spin is selected.

Parameters:

• selection (str) - The molecule ID string.

reverse(spin_id=None)

Reversal of spin selections.

Parameters:

• spin_id (str or None) - The spin identification string.

Raises:

• RelaxNoSequenceError - If no molecule/residue/spins sequence data exists.

sel_all()

Select all residues.

Raises:

• RelaxNoSequenceError - If no molecule/residue/spins sequence data exists.

sel_read(file=None, dir=None, file_data=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, boolean='OR', change_all=False)

Select the spins contained in the given 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).
• file_data (list of lists) - An alternative opening a file, if the data already exists in the correct format. The format is a list of lists where the first index corresponds to the row and the second the column.
• spin_id_col (int or None) - The column containing the spin ID strings. If supplied, the mol_name_col, res_name_col, res_num_col, spin_name_col, and spin_num_col arguments must be none.
• mol_name_col (int or None) - The column containing the molecule name information. If supplied, spin_id_col must be None.
• res_name_col (int or None) - The column containing the residue name information. If supplied, spin_id_col must be None.
• res_num_col (int or None) - The column containing the residue number information. If supplied, spin_id_col must be None.
• spin_name_col (int or None) - The column containing the spin name information. If supplied, spin_id_col must be None.
• spin_num_col (int or None) - The column containing the spin number information. If supplied, spin_id_col must be None.
• sep (str or None) - The column separator which, if None, defaults to whitespace.
• spin_id (None or str) - The spin ID string used to restrict data loading to a subset of all spins.
• boolean (str) - The boolean operator used to select the spin systems with. It can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. This will be ignored if the change_all flag is set.
• change_all (bool) - A flag which if True will cause all spins not specified in the file to be deselected. Only the boolean operator 'OR' is compatible with this flag set to True (all others will be ignored).

Raises:

• RelaxNoSequenceError - If no molecule/residue/spins sequence data exists.
• RelaxError - If the boolean operator is unknown.

sel_spin(spin_id=None, boolean='OR', change_all=False)

Select specific spins.

Parameters:

• spin_id (str or None) - The spin identification string.
• boolean (str) - The boolean operator used to select the spin systems with. It can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. This will be ignored if the change_all flag is set.
• change_all (bool) - A flag which if True will cause all spins not specified in the file to be deselected. Only the boolean operator 'OR' is compatible with this flag set to True (all others will be ignored).

Raises:

• RelaxNoSequenceError - If no molecule/residue/spins sequence data exists.
• RelaxError - If the boolean operator is unknown.