Author: bugman
Date: Thu Jul 3 22:10:05 2008
New Revision: 6626
URL: http://svn.gna.org/viewcvs/relax?rev=6626&view=rev
Log:
Started to convert the model-free duplicate_data() method to the new relax
design.
Modified:
1.3/specific_fns/model_free/main.py
Modified: 1.3/specific_fns/model_free/main.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free/main.py?rev=6626&r1=6625&r2=6626&view=diff
==============================================================================
--- 1.3/specific_fns/model_free/main.py (original)
+++ 1.3/specific_fns/model_free/main.py Thu Jul 3 22:10:05 2008
@@ -32,8 +32,7 @@
# relax module imports.
from data import Relax_data_store; ds = Relax_data_store()
from float import isNaN,isInf
-from generic_fns import diffusion_tensor
-from generic_fns import relax_data
+from generic_fns import diffusion_tensor, pipes, relax_data, sequence
from generic_fns.mol_res_spin import count_spins, exists_mol_res_spin_data,
return_spin, return_spin_from_index, spin_loop
from maths_fns.mf import Mf
from minfx.generic import generic_minimise
@@ -950,45 +949,62 @@
return 'all'
- def duplicate_data(self, new_run=None, old_run=None, instance=None,
global_stats=0):
- """Function for duplicating data."""
-
- # self.run for determining the parameter set.
- self.run = old_run
-
- # Duplicate all non-residue specific data.
- for data_name in dir(ds):
- # Skip 'res'.
- if data_name == 'res':
+ def duplicate_data(self, pipe_from=None, pipe_to=None, model_index=None,
global_stats=False):
+ """Duplicate the data specific to a single model-free model.
+
+ @keyword pipe_from: The data pipe to copy the data from.
+ @type pipe_from: str
+ @keyword pipe_to: The data pipe to copy the data to.
+ @type pipe_to: str
+ @keyword model_index: The index of the model to determine which
spin system to duplicate
+ data from.
+ @type model_index: int
+ @keyword global_stats: The global statistics flag
+ @type global_stats: bool
+ """
+
+ # First create the pipe_to data pipe, if it doesn't exist.
+ if not ds.has_key(pipe_to):
+ pipes.create(pipe_to, pipe_type='mf')
+
+ # Duplicate all non-sequence specific data.
+ for data_name in dir(ds[pipe_from]):
+ # Skip the molecule, residue, and spin data structure.
+ if data_name == 'mol':
continue
- # Get the object.
- data = getattr(ds, data_name)
-
- # Skip the data if it is not a dictionary (or equivalent).
- if not hasattr(data, 'has_key'):
+ # Skip special objects.
+ if search('^_', data_name) or data_name in
ds[pipe_from].__class__.__dict__.keys():
continue
- # Skip the data if it doesn't contain the key 'old_run'.
- if not data.has_key(old_run):
+ # Get the original object.
+ data_from = getattr(ds[pipe_from], data_name)
+
+ # The data already exists.
+ if hasattr(ds[pipe_to], data_name):
+ # Get the object in the target pipe.
+ data_to = getattr(ds[pipe_to], data_name)
+
+ # The data must match!
+ if data_from != data_to:
+ raise RelaxError, "The object " + `data_name` + " is not
consistent between the pipes " + `pipe_from` + " and " + `pipe_to` + "."
+
+ # Skip the data.
continue
- # If the dictionary already contains the key 'new_run', but the
data is different, raise an error (skip PDB and diffusion data).
- if data_name != 'pdb' and data_name != 'diff' and
data.has_key(new_run) and data[old_run] != data[new_run]:
- raise RelaxError, "The data between run " + `new_run` + "
and run " + `old_run` + " is not consistent."
-
- # Skip the data if it contains the key 'new_run'.
- if data.has_key(new_run):
- continue
-
# Duplicate the data.
- data[new_run] = deepcopy(data[old_run])
+ data_to = deepcopy(data_from)
# Determine the parameter set type.
- self.param_set = self.determine_param_set_type()
+ param_set = self.determine_param_set_type(pipe_from)
# Sequence specific data.
- if self.param_set == 'mf' or (self.param_set == 'local_tm' and not
global_stats):
+ if param_set == 'mf' or (param_set == 'local_tm' and not
global_stats):
+ # Duplicate the sequence data if it doesn't exist.
+ if not hasattr(ds[pipe_to], 'mol'):
+ sequence.copy(pipe_from=pipe_from, pipe_to=pipe_to)
+
+ #
# Create the sequence data if it does not exist.
if not ds.res.has_key(new_run) or not len(ds.res[new_run]):
# Add the new run to 'ds.res'.
@@ -1005,7 +1021,7 @@
ds.res[new_run][i].select = ds.res[old_run][i].select
# Duplicate the residue specific data.
- ds.res[new_run][instance] = deepcopy(ds.res[old_run][instance])
+ ds.res[new_run][model_index] =
deepcopy(ds.res[old_run][model_index])
# Other data types.
else:
r6626 - /1.3/specific_fns/model_free/main.py