Author: bugman
Date: Thu May 22 12:24:13 2008
New Revision: 6236
URL: http://svn.gna.org/viewcvs/relax?rev=6236&view=rev
Log:
Fixes for the sel_read() function.
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=6236&r1=6235&r2=6236&view=diff
==============================================================================
--- 1.3/generic_fns/selection.py (original)
+++ 1.3/generic_fns/selection.py Thu May 22 12:24:13 2008
@@ -241,9 +241,12 @@
@type sep: str or None
@param boolean: 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.
@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 'OR' 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.
@@ -280,64 +283,17 @@
# Minimum number of columns.
min_col_num = max(mol_name_col, res_num_col, res_name_col, spin_num_col,
spin_name_col)
- # Loop over the spins.
- for spin, mol_name, res_num, res_name in spin_loop(full_info=True):
- # The spin system is in the file.
- flag = 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)
-
- # Skip spins not the file.
- if not change_all and not flag:
- continue
-
- # Boolean selections.
- if boolean == 'OR':
- spin.select = spin.select or flag
- elif boolean == 'NOR':
- spin.select = not (spin.select or flag)
- elif boolean == 'AND':
- spin.select = spin.select and flag
- elif boolean == 'NAND':
- spin.select = not (spin.select and flag)
- elif boolean == 'XOR':
- spin.select = not (spin.select and flag) and (spin.select or
flag)
- elif boolean == 'XNOR':
- spin.select = (spin.select and flag) or not (spin.select or flag)
- else:
- raise RelaxError, "Unknown boolean operator " + `boolean`
-
-
-def sel_spin(spin_id=None, boolean='OR', change_all=False):
- """Select specific spins.
-
- @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
- 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 deselected. Only the boolean
operator 'OR' is
- compatible with this flag set to True
(all others will be
- ignored).
- @type change_all: bool
- """
-
- # Test if the current data pipe exists.
- if not relax_data_store.current_pipe:
- raise RelaxNoPipeError
-
- # Test if sequence data is loaded.
- if not exists_mol_res_spin_data():
- raise RelaxNoSequenceError
-
# First deselect all spins if the change_all flag is set.
if change_all:
# Loop over all spins.
for spin in spin_loop():
spin.select = False
- # Loop over the specified spins.
- for spin in spin_loop(spin_id):
+ # 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)
+
# Select just the specified residues.
if change_all:
spin.select = True
@@ -358,3 +314,59 @@
spin.select = (spin.select and True) or not (spin.select or
True)
else:
raise RelaxError, "Unknown boolean operator " + `boolean`
+
+
+def sel_spin(spin_id=None, boolean='OR', change_all=False):
+ """Select specific spins.
+
+ @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
+ 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 deselected. Only the boolean
operator 'OR' 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.
+ """
+
+ # Test if the current data pipe exists.
+ if not relax_data_store.current_pipe:
+ raise RelaxNoPipeError
+
+ # Test if sequence data is loaded.
+ if not exists_mol_res_spin_data():
+ raise RelaxNoSequenceError
+
+ # First deselect all spins if the change_all flag is set.
+ if change_all:
+ # Loop over all spins.
+ for spin in spin_loop():
+ spin.select = False
+
+ # Loop over the specified spins.
+ for spin in spin_loop(spin_id):
+ # Select just the specified residues.
+ if change_all:
+ spin.select = True
+
+ # Boolean selections.
+ else:
+ if boolean == 'OR':
+ spin.select = spin.select or True
+ elif boolean == 'NOR':
+ spin.select = not (spin.select or True)
+ elif boolean == 'AND':
+ spin.select = spin.select and True
+ elif boolean == 'NAND':
+ spin.select = not (spin.select and True)
+ elif boolean == 'XOR':
+ spin.select = not (spin.select and True) and (spin.select or
True)
+ elif boolean == 'XNOR':
+ spin.select = (spin.select and True) or not (spin.select or
True)
+ else:
+ raise RelaxError, "Unknown boolean operator " + `boolean`
r6236 - /1.3/generic_fns/selection.py