Author: bugman
Date: Fri May 25 11:56:08 2012
New Revision: 16455
URL: http://svn.gna.org/viewcvs/relax?rev=16455&view=rev
Log:
Merged revisions 16451-16454 via svnmerge from
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.3
........
r16451 | bugman | 2012-05-25 09:23:58 +0200 (Fri, 25 May 2012) | 9 lines
Made the bond vector extraction print out from structure.vectors more
informative.
This is in response to James Nyirenda's <jamesn7414 att yahoo dott com>
post at
https://mail.gna.org/public/relax-users/2012-05/msg00023.html (Message-id:
<1337916876.99384.YahooMailNeo@xxxxxxxxxxxxxxxxxxxxxxxxxxx>).
The number of vectors extracted is now being printed out.
........
r16452 | bugman | 2012-05-25 09:32:17 +0200 (Fri, 25 May 2012) | 3 lines
A small change for the structure.vectors print out.
........
r16453 | bugman | 2012-05-25 09:47:49 +0200 (Fri, 25 May 2012) | 10 lines
The model-free minimisation is now checking for multiple vectors per spin,
and raises a RelaxError.
This is in response to James Nyirenda's <jamesn7414 att yahoo dott com>
post at
https://mail.gna.org/public/relax-users/2012-05/msg00023.html (Message-id:
<1337916876.99384.YahooMailNeo@xxxxxxxxxxxxxxxxxxxxxxxxxxx>).
The RelaxMultiVectorError has been modified to accept a spin ID. This
error is now raised if
multiple vectors exist per spin, as model-free analysis cannot handle this.
........
r16454 | bugman | 2012-05-25 11:30:38 +0200 (Fri, 25 May 2012) | 7 lines
Fix for a bug introduced at r16453.
The structure.vectors user function will now store single vectors as a 3D,
rank-1 array. In some
cases this was being stored as a list of 3D, rank-1 arrays which was then
failing in with the
RelaxMultipleVectorError in the model-free code.
........
Modified:
branches/uf_redesign/ (props changed)
branches/uf_redesign/generic_fns/structure/main.py
branches/uf_redesign/relax_errors.py
branches/uf_redesign/specific_fns/model_free/mf_minimise.py
Propchange: branches/uf_redesign/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Fri May 25 11:56:08 2012
@@ -1,1 +1,1 @@
-/1.3:1-16363
+/1.3:1-16454
Modified: branches/uf_redesign/generic_fns/structure/main.py
URL:
http://svn.gna.org/viewcvs/relax/branches/uf_redesign/generic_fns/structure/main.py?rev=16455&r1=16454&r2=16455&view=diff
==============================================================================
--- branches/uf_redesign/generic_fns/structure/main.py (original)
+++ branches/uf_redesign/generic_fns/structure/main.py Fri May 25 11:56:08
2012
@@ -819,6 +819,10 @@
else:
vector = bond_vectors
+ # Convert to a single vector if needed.
+ if len(vector) == 1:
+ vector = vector[0]
+
# Set the vector.
setattr(spin, object_name, vector)
@@ -827,10 +831,16 @@
# Print out of modified spins.
if verbosity:
+ # The number of vectors.
+ num = len(bond_vectors)
+ plural = 's'
+ if num == 1:
+ plural = ''
+
if spin.name:
- print(("Extracted " + spin.name + "-" + str(attached_name) +
" vectors for " + repr(id) + '.'))
+ print("Extracted %s %s-%s vector%s for the spin '%s'." %
(num, spin.name, attached_name, plural, id))
else:
- print(("Extracted " + str(spin.num) + "-" +
str(attached_name) + " vectors for " + repr(id) + '.'))
+ print("Extracted %s %s-%s vector%s for the spin '%s'." %
(num, spin.num, attached_name, plural, id))
# Right, catch the problem of missing vectors to prevent massive user
confusion!
if no_vectors:
Modified: branches/uf_redesign/relax_errors.py
URL:
http://svn.gna.org/viewcvs/relax/branches/uf_redesign/relax_errors.py?rev=16455&r1=16454&r2=16455&view=diff
==============================================================================
--- branches/uf_redesign/relax_errors.py (original)
+++ branches/uf_redesign/relax_errors.py Fri May 25 11:56:08 2012
@@ -262,8 +262,11 @@
# Multiple unit vectors.
class RelaxMultiVectorError(BaseError):
- def __init__(self):
- self.text = "The multiple unit XH bond vectors per spin - this is
not supported by the current data pipe type."
+ def __init__(self, spin_id=None):
+ if spin_id != None:
+ self.text = "The multiple unit XH bond vectors for the spin '%s'
- this is not supported by the current data pipe type." % spin_id
+ else:
+ self.text = "The multiple unit XH bond vectors per spin - this
is not supported by the current data pipe type."
# No unit vectors.
class RelaxNoVectorsError(BaseError):
Modified: branches/uf_redesign/specific_fns/model_free/mf_minimise.py
URL:
http://svn.gna.org/viewcvs/relax/branches/uf_redesign/specific_fns/model_free/mf_minimise.py?rev=16455&r1=16454&r2=16455&view=diff
==============================================================================
--- branches/uf_redesign/specific_fns/model_free/mf_minimise.py (original)
+++ branches/uf_redesign/specific_fns/model_free/mf_minimise.py Fri May 25
11:56:08 2012
@@ -1102,7 +1102,14 @@
# Vectors.
if data_store.model_type != 'local_tm' and cdp.diff_tensor.type
!= 'sphere':
+ # Check that this is a single vector!
+ if arg_check.is_num_list(spin.xh_vect[0], raise_error=False):
+ raise RelaxMultiVectorError(data_store.spin_id)
+
+ # Store the vector.
data_store.xh_unit_vectors.append(spin.xh_vect)
+
+ # No vector.
else:
data_store.xh_unit_vectors.append(None)
r16455 - in /branches/uf_redesign: ./ generic_fns/structure/main.py relax_errors.py specific_fns/model_free/mf_minimise.py