Author: semor
Date: Fri Apr 11 16:46:39 2008
New Revision: 5587
URL: http://svn.gna.org/viewcvs/relax?rev=5587&view=rev
Log:
Aliased the current data pipe and removed the run arguments.
Modified:
1.3/generic_fns/palmer.py
Modified: 1.3/generic_fns/palmer.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/palmer.py?rev=5587&r1=5586&r2=5587&view=diff
==============================================================================
--- 1.3/generic_fns/palmer.py (original)
+++ 1.3/generic_fns/palmer.py Fri Apr 11 16:46:39 2008
@@ -34,6 +34,7 @@
# relax module imports.
from data import Data as relax_data_store
+from generic_fns.selection import exists_mol_res_spin_data, spin_loop
from relax_errors import RelaxDirError, RelaxFileError,
RelaxFileOverwriteError, RelaxNoPdbError, RelaxNoPipeError,
RelaxNoSequenceError, RelaxNucleusError, RelaxProgFailError
@@ -48,7 +49,7 @@
self.relax = relax
- def create(self, run, dir, force, binary, diff_search, sims, sim_type,
trim, steps, constraints, nucleus, atom1, atom2):
+ def create(self, dir, force, binary, diff_search, sims, sim_type,
trim, steps, constraints, nucleus, atom1, atom2, spin_id=None):
"""Function for creating the Modelfree4 input files.
The following files are created:
@@ -59,29 +60,24 @@
dir/run.sh
"""
- # Test if the run exists.
- if not run in relax_data_store.run_names:
- raise RelaxNoPipeError, run
+ # Alias the current data pipe.
+ cdp = relax_data_store[relax_data_store.current_pipe]
# Test if sequence data is loaded.
- if not relax_data_store.res.has_key(run):
- raise RelaxNoSequenceError, run
+ if not exists_mol_res_spin_data():
+ raise RelaxNoSequenceError
# Test if the PDB file is loaded (for the spheroid and ellipsoid).
- if not relax_data_store.diff[run].type == 'sphere' and not
relax_data_store.pdb.has_key(run):
- raise RelaxNoPdbError, run
-
- # Test if the nucleus type has been set.
- if not hasattr(relax_data_store, 'gx'):
- raise RelaxNucleusError