Author: bugman
Date: Thu Jan 3 15:52:24 2008
New Revision: 4272
URL: http://svn.gna.org/viewcvs/relax?rev=4272&view=rev
Log:
Finished converting generic_fns.value.set() to the new relax design.
The function is now considerably simpler.
Modified:
1.3/generic_fns/value.py
Modified: 1.3/generic_fns/value.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/value.py?rev=4272&r1=4271&r2=4272&view=diff
==============================================================================
--- 1.3/generic_fns/value.py (original)
+++ 1.3/generic_fns/value.py Thu Jan 3 15:52:24 2008
@@ -29,6 +29,7 @@
from data import Data as relax_data_store
from generic_fns import diffusion_tensor
from generic_fns.minimise import reset_min_stats
+from generic_fns.selection import exists_mol_res_spin_data, spin_loop
from relax_errors import RelaxError, RelaxFileEmptyError, RelaxNoResError,
RelaxNoPipeError, RelaxNoSequenceError, RelaxRegExpError,
RelaxUnknownParamError, RelaxValueError
from specific_fns import get_specific_fn
@@ -222,71 +223,35 @@
if spin_params:
# Test if the sequence data is loaded.
- if not relax_data_store.res.has_key(run):
- raise RelaxNoSequenceError, run
-
- # Test if the residue number is a valid regular expression.
- if type(spin_num) == str:
- try:
- compile(spin_num)
- except:
- raise RelaxRegExpError, ('residue number', spin_num)
-
- # Test if the residue name is a valid regular expression.
- if spin_name:
- try:
- compile(spin_name)
- except:
- raise RelaxRegExpError, ('residue name', spin_name)
-
- # Test if parameter value already exists.
+ if not exists_mol_res_spin_data():
+ raise RelaxNoSequenceError
+
+ # First test if parameter value already exists, prior to setting any
params.
if not force:
- # Loop over the residues.
- for i in xrange(len(relax_data_store.res[run])):
- # Skip unselected residues.
- if not relax_data_store.res[run][i].select:
- continue
-
- # If 'spin_num' is not None, skip the residue if there is no
match.
- if type(spin_num) == int and not
relax_data_store.res[run][i].num == spin_num:
- continue
- elif type(spin_num) == str and not match(spin_num,
`relax_data_store.res[run][i].num`):
- continue
-
- # If 'spin_name' is not None, skip the residue if there is no
match.
- if spin_name != None and not match(spin_name,
relax_data_store.res[run][i].name):
+ # Loop over the spins.
+ for spin in spin_loop(spin_id):
+ # Skip unselected spins.
+ if not spin.select:
continue
# Loop over the parameters.
for param in spin_params:
- if param:
- # Get the value and error.
- temp_value, temp_error = return_value(run, i, param)
-
- # Data exists.
- if temp_value != None or temp_error != None:
- raise RelaxValueError, (param, run)
-
- # Loop over the sequence.
- for i in xrange(len(relax_data_store.res[run])):
+ # Get the value and error.
+ temp_value, temp_error = return_value(spin, param)
+
+ # Data exists.
+ if temp_value != None or temp_error != None:
+ raise RelaxValueError, (param)
+
+ # Loop over the spins.
+ for spin in spin_loop(spin_id):
# Skip unselected residues.
- if not relax_data_store.res[run][i].select:
- continue
-
- # If 'spin_num' is not None, skip the residue if there is no match.
- if type(spin_num) == int and not relax_data_store.res[run][i].num
== spin_num:
- continue
- elif type(spin_num) == str and not match(spin_num,
`relax_data_store.res[run][i].num`):
- continue
-
- # If 'spin_name' is not None, skip the residue if there is no
match.
- if spin_name != None and not match(spin_name,
relax_data_store.res[run][i].name):
+ if not spin.select:
continue
# Go to the specific code.
for j in xrange(len(spin_params)):
- set(run=run, value=spin_values[j], error=None,
param=spin_params[j], index=i)
-
+ set(value=spin_values[j], error=None, spin=spin,
param=spin_params[j])
# Reset all minimisation statistics.
reset_min_stats()
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