Author: bugman
Date: Sun Nov 11 12:35:26 2007
New Revision: 3472
URL: http://svn.gna.org/viewcvs/relax?rev=3472&view=rev
Log:
Updated the generic_fns.spin.copy() function to be spin specific rather than
residue specific.
Modified:
1.3/generic_fns/spin.py
Modified: 1.3/generic_fns/spin.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/spin.py?rev=3472&r1=3471&r2=3472&view=diff
==============================================================================
--- 1.3/generic_fns/spin.py (original)
+++ 1.3/generic_fns/spin.py Sun Nov 11 12:35:26 2007
@@ -23,7 +23,7 @@
# relax module imports.
from data import Data as relax_data_store
from relax_errors import RelaxError, RelaxNoPipeError,
RelaxSpinSelectDisallowError
-from selection import molecule_loop, parse_token, residue_loop,
return_molecule, return_residue, return_single_residue_info, tokenise
+from selection import molecule_loop, parse_token, residue_loop,
return_molecule, return_residue, return_single_residue_info,
return_single_spin_info, tokenise
# Module doc.
@@ -33,22 +33,22 @@
"""
-def copy(pipe_from=None, res_from=None, pipe_to=None, res_to=None):
- """Copy the contents of the residue structure from one residue to a new
residue.
-
- For copying to be successful, the res_from identification string must
match an existent residue.
- The new residue number must be unique.
-
- @param pipe_from: The data pipe to copy the residue from. This
defaults to the current data
+def copy(pipe_from=None, spin_from=None, pipe_to=None, spin_to=None):
+ """Copy the contents of the spin structure from one spin to a new spin.
+
+ For copying to be successful, the spin_from identification string must
match an existent spin.
+ The new spin number must be unique.
+
+ @param pipe_from: The data pipe to copy the spin from. This defaults
to the current data
pipe.
@type pipe_from: str
- @param res_from: The residue identification string for the structure
to copy the data from.
- @type res_from: str
- @param pipe_to: The data pipe to copy the residue to. This defaults
to the current data
+ @param spin_from: The spin identification string for the structure to
copy the data from.
+ @type spin_from: str
+ @param pipe_to: The data pipe to copy the spin to. This defaults to
the current data
pipe.
@type pipe_to: str
- @param res_to: The residue identification string for the structure
to copy the data to.
- @type res_to: str
+ @param spin_to: The spin identification string for the structure to
copy the data to.
+ @type spin_to: str
"""
# The current data pipe.
@@ -62,44 +62,40 @@
raise RelaxNoPipeError, pipe_to
# Split up the selection string.
- mol_from_token, res_from_token, spin_from_token = tokenise(res_from)
- mol_to_token, res_to_token, spin_to_token = tokenise(res_to)
-
- # Disallow spin selections.
- if spin_from_token != None or spin_to_token != None:
- raise RelaxSpinSelectDisallowError
-
- # Parse the residue token for renaming and renumbering.
- res_num_to, res_name_to = return_single_residue_info(res_to_token)
-
- # Test if the residue number already exists.
- res_to_cont = return_residue(res_to, pipe_to)
- if res_to_cont:
- raise RelaxError, "The residue " + `res_to` + " already exists in
the " + `pipe_from` + " data pipe."
-
- # Get the single residue data container.
- res_from_cont = return_residue(res_from, pipe_from)
-
- # No residue to copy data from.
- if res_from_cont == None:
- raise RelaxError, "The residue " + `res_from` + " does not exist in
the " + `pipe_from` + " data pipe."
-
- # Get the single molecule data container to copy the residue to (default
to the first molecule).
- mol_to_container = return_molecule(res_to, pipe_to)
- if mol_to_container == None:
- mol_to_container = relax_data_store[pipe_to].mol[0]
+ mol_from_token, spin_from_token, spin_from_token = tokenise(spin_from)
+ mol_to_token, spin_to_token, spin_to_token = tokenise(spin_to)
+
+ # Parse the spin token for renaming and renumbering.
+ spin_num_to, spin_name_to = return_single_spin_info(spin_to_token)
+
+ # Test if the spin number already exists.
+ spin_to_cont = return_spin(spin_to, pipe_to)
+ if spin_to_cont:
+ raise RelaxError, "The spin " + `spin_to` + " already exists in the
" + `pipe_from` + " data pipe."
+
+ # Get the single spin data container.
+ spin_from_cont = return_spin(spin_from, pipe_from)
+
+ # No spin to copy data from.
+ if spin_from_cont == None:
+ raise RelaxError, "The spin " + `spin_from` + " does not exist in
the " + `pipe_from` + " data pipe."
+
+ # Get the single residue data container to copy the spin to (default to
the first molecule, first residue).
+ res_to_container = return_residue(spin_to, pipe_to)
+ if res_to_container == None:
+ res_to_container = relax_data_store[pipe_to].mol[0].res[0]
# Copy the data.
- if mol_to_container.res[0].num == None and mol_to_container.res[0].name
== None and len(mol_to_container.res) == 1:
- mol_to_container.res[0] = res_from_cont.__clone__()
+ if res_to_container.spin[0].num == None and
res_to_container.spin[0].name == None and len(res_to_container.spin) == 1:
+ res_to_container.spin[0] = spin_from_cont.__clone__()
else:
- mol_to_container.res.append(res_from_cont.__clone__())
-
- # Change the new residue number and name.
- if res_num_to != None:
- mol_to_container.res[-1].num = res_num_to
- if res_name_to != None:
- mol_to_container.res[-1].name = res_name_to
+ res_to_container.spin.append(spin_from_cont.__clone__())
+
+ # Change the new spin number and name.
+ if spin_num_to != None:
+ res_to_container.spin[-1].num = spin_num_to
+ if spin_name_to != None:
+ res_to_container.spin[-1].name = spin_name_to
def create(res_num=None, res_name=None):
r3472 - /1.3/generic_fns/spin.py