Author: bugman
Date: Mon Mar 2 18:22:18 2015
New Revision: 27735
URL: http://svn.gna.org/viewcvs/relax?rev=27735&view=rev
Log:
Expanded the functionality of the rdc.copy user function.
The user function will now operate on two data pipes with different spin
sequences. If the
interatomic data container is missing from the target data pipe, a warning is
given. And if the
interatomic data container is not present in the source data pipe, nothing will
be copied.
Modified:
trunk/pipe_control/rdc.py
Modified: trunk/pipe_control/rdc.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/rdc.py?rev=27735&r1=27734&r2=27735&view=diff
==============================================================================
--- trunk/pipe_control/rdc.py (original)
+++ trunk/pipe_control/rdc.py Mon Mar 2 18:22:18 2015
@@ -332,9 +332,6 @@
dp_from = pipes.get_pipe(pipe_from)
dp_to = pipes.get_pipe(pipe_to)
- # Test that the interatomic data is consistent between the two data pipe.
- consistent_interatomic_data(pipe1=pipe_to, pipe2=pipe_from)
-
# The IDs.
if align_id == None:
align_ids = dp_from.align_ids
@@ -355,11 +352,24 @@
if align_id in dp_from.rdc_ids and align_id not in dp_to.rdc_ids:
dp_to.rdc_ids.append(align_id)
- # Loop over the interatomic data.
- for i in range(len(dp_from.interatomic)):
- # Alias the containers.
- interatom_from = dp_from.interatomic[i]
- interatom_to = dp_to.interatomic[i]
+ # Loop over the interatomic data of the source data pipe.
+ for interatom_from in interatomic_loop(pipe=pipe_from):
+ # Find the matching interatomic data container in the target data
pipe.
+ interatom_to = []
+ for interatom in
interatomic_loop(selection1=interatom_from.spin_id1,
selection2=interatom_from.spin_id2, pipe=pipe_to, skip_desel=False):
+ interatom_to.append(interatom)
+
+ # No matching interatomic data container.
+ if interatom_to == []:
+ warn(RelaxWarning("The interatomic data container between the
spins '%s' and '%s' cannot be found in the target data pipe." %
(interatom_from.spin_id1, interatom_from.spin_id2)))
+ continue
+
+ # Too many containers.
+ elif len(interatom_to) != 1:
+ raise RelaxError("Too many interatomic data containers between
the spins '%s' and '%s' exist in the target data pipe." %
(interatom_from.spin_id1, interatom_from.spin_id2))
+
+ # Collapse the container.
+ interatom_to = interatom_to[0]
# No data or errors.
if (not hasattr(interatom_from, 'rdc') or not align_id in
interatom_from.rdc) and (not hasattr(interatom_from, 'rdc_err') or not align_id
in interatom_from.rdc_err):
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