Author: bugman
Date: Thu May 22 14:16:43 2008
New Revision: 6240
URL: http://svn.gna.org/viewcvs/relax?rev=6240&view=rev
Log:
Many updates and improvements to the spin selection and deselection functions.
Modified:
1.3/generic_fns/selection.py
Modified: 1.3/generic_fns/selection.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/selection.py?rev=6240&r1=6239&r2=6240&view=diff
==============================================================================
--- 1.3/generic_fns/selection.py (original)
+++ 1.3/generic_fns/selection.py Thu May 22 14:16:43 2008
@@ -51,7 +51,7 @@
spin.select = False
-def desel_read(file=None, dir=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
change_all=False):
+def desel_read(file=None, dir=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
boolean='AND', change_all=False):
"""Deselect the spins contained in a file.
@keyword file: The name of the file to open.
@@ -75,8 +75,14 @@
@type spin_num_col: int or None
@keyword sep: The column separator which, if None,
defaults to whitespace.
@type sep: str or None
+ @param boolean: 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.
+ @type boolean: str
@keyword change_all: A flag which if True will cause all
spins not specified in the
- file to be selected.
+ file to be selected. Only the boolean
operator 'AND' is
+ compatible with this flag set to True
(all others will be
+ ignored).
@type change_all: bool
@raises RelaxNoPipeError: If the current data pipe does not exist.
@raises RelaxNoSequenceError: If no molecule/residue/spins sequence
data exists.
@@ -113,7 +119,7 @@
# Minimum number of columns.
min_col_num = max(mol_name_col, res_num_col, res_name_col, spin_num_col,
spin_name_col)
- # First select all spins if desired.
+ # First select all spins if the change_all flag is set.
if change_all:
for spin in spin_loop():
spin.select = True
@@ -136,7 +142,25 @@
continue
# Deselect the spin.
- spin.select = False
+ if change_all:
+ spin.select = False
+
+ # Boolean selections.
+ else:
+ if boolean == 'OR':
+ spin.select = spin.select or False
+ elif boolean == 'NOR':
+ spin.select = not (spin.select or False)
+ elif boolean == 'AND':
+ spin.select = spin.select and False
+ elif boolean == 'NAND':
+ spin.select = not (spin.select and False)
+ elif boolean == 'XOR':
+ spin.select = not (spin.select and False) and (spin.select
or False)
+ elif boolean == 'XNOR':
+ spin.select = (spin.select and False) or not (spin.select or
False)
+ else:
+ raise RelaxError, "Unknown boolean operator " + `boolean`
def desel_spin(spin_id=None, boolean='AND', change_all=False):
@@ -144,7 +168,7 @@
@keyword spin_id: The spin identification string.
@type spin_id: str or None
- @param boolean: The boolean operator used to select the
spin systems with. It
+ @param boolean: 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.
@type boolean: str
@@ -269,7 +293,7 @@
This will be ignored if the change_all
flag is set.
@type boolean: str
@keyword change_all: A flag which if True will cause all
spins not specified in the
- file to be selected. Only the boolean
operator 'OR' is
+ file to be deselected. Only the boolean
operator 'OR' is
compatible with this flag set to True
(all others will be
ignored).
@type change_all: bool
@@ -314,13 +338,24 @@
for spin in spin_loop():
spin.select = False
- # Loop over all spins.
- for spin, mol_name, res_num, res_name in spin_loop(full_info=True):
- # Skip spins not the file.
- if not spin_in_list(file_data, mol_name_col=mol_name_col,
res_num_col=res_num_col, res_name_col=res_name_col,
spin_num_col=spin_num_col, spin_name_col=spin_name_col, mol_name=mol_name,
res_num=res_num, res_name=res_name, spin_num=spin.num, spin_name=spin.name):
+ # Then deselect the spins in the file.
+ for i in xrange(len(file_data)):
+ # Skip missing data.
+ if len(file_data[i]) <= min_col_num:
continue
- # Select just the specified residues.
+ # Generate the spin identification string.
+ id = generate_spin_id_data_array(data=file_data[i],
mol_name_col=mol_name_col, res_num_col=res_num_col,
res_name_col=res_name_col, spin_num_col=spin_num_col,
spin_name_col=spin_name_col)
+
+ # Get the corresponding spin container.
+ spin = return_spin(id)
+
+ # No spin.
+ if spin == None:
+ warn(RelaxNoSpinWarning(id))
+ continue
+
+ # Select the spin.
if change_all:
spin.select = True
r6240 - /1.3/generic_fns/selection.py