Author: bugman
Date: Mon Dec 17 10:32:34 2012
New Revision: 18148
URL: http://svn.gna.org/viewcvs/relax?rev=18148&view=rev
Log:
Merged revisions 18144-18147 via svnmerge from
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk
........
r18144 | bugman | 2012-12-17 10:28:27 +0100 (Mon, 17 Dec 2012) | 3 lines
Created RelaxInteratomInconsistentError for when the data is inconsistent
between two data pipes.
........
r18145 | bugman | 2012-12-17 10:29:12 +0100 (Mon, 17 Dec 2012) | 3 lines
Created the generic_fns.interatomic.consistent_interatomic_data() function
for checking data consistency.
........
r18146 | bugman | 2012-12-17 10:30:24 +0100 (Mon, 17 Dec 2012) | 5 lines
The rdc.copy user function now uses the new consistent_interatomic_data()
function prior to copying.
To copy the RDC data, the interatomic data containers must be identical
between the two data pipes.
........
r18147 | bugman | 2012-12-17 10:31:47 +0100 (Mon, 17 Dec 2012) | 5 lines
Fix for the N_state_model.test_data_copying system test.
The interatomic data is now copied prior to copying the RDC data.
........
Modified:
branches/frame_order_testing/ (props changed)
branches/frame_order_testing/generic_fns/interatomic.py
branches/frame_order_testing/generic_fns/rdc.py
branches/frame_order_testing/relax_errors.py
branches/frame_order_testing/test_suite/system_tests/scripts/n_state_model/data_copying.py
Propchange: branches/frame_order_testing/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Mon Dec 17 10:32:34 2012
@@ -1,1 +1,1 @@
-/trunk:1-18142
+/trunk:1-18147
Modified: branches/frame_order_testing/generic_fns/interatomic.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/generic_fns/interatomic.py?rev=18148&r1=18147&r2=18148&view=diff
==============================================================================
--- branches/frame_order_testing/generic_fns/interatomic.py (original)
+++ branches/frame_order_testing/generic_fns/interatomic.py Mon Dec 17
10:32:34 2012
@@ -30,7 +30,7 @@
# relax module imports.
from generic_fns import pipes
from generic_fns.mol_res_spin import Selection, count_spins, return_spin,
spin_loop
-from relax_errors import RelaxError, RelaxInteratomError,
RelaxNoInteratomError, RelaxNoSpinError
+from relax_errors import RelaxError, RelaxInteratomError,
RelaxInteratomInconsistentError, RelaxNoInteratomError, RelaxNoSpinError
from relax_io import write_data
@@ -115,6 +115,37 @@
write_data(out=sys.stdout, headings=["Spin_ID_1", "Spin_ID_2"],
data=ids)
+def consistent_interatomic_data(pipe1=None, pipe2=None):
+ """Check that the interatomic data is consistent between two data pipes.
+
+ @keyword pipe1: The name of the first data pipe to compare.
+ @type pipe1: str
+ @keyword pipe2: The name of the second data pipe to compare.
+ @type pipe2: str
+ @raises RelaxError: If the data is inconsistent.
+ """
+
+ # Get the data pipes.
+ dp1 = pipes.get_pipe(pipe1)
+ dp2 = pipes.get_pipe(pipe2)
+
+ # Check the data lengths.
+ if len(dp1.interatomic) != len(dp2.interatomic):
+ raise RelaxInteratomInconsistentError(pipe1, pipe2)
+
+ # Loop over the interatomic data.
+ for i in range(len(dp1.interatomic)):
+ # Alias the containers.
+ interatom1 = dp1.interatomic[i]
+ interatom2 = dp2.interatomic[i]
+
+ # Check the spin IDs.
+ if interatom1.spin_id1 != interatom2.spin_id1:
+ raise RelaxInteratomInconsistentError(pipe1, pipe2)
+ if interatom1.spin_id2 != interatom2.spin_id2:
+ raise RelaxInteratomInconsistentError(pipe1, pipe2)
+
+
def create_interatom(spin_id1=None, spin_id2=None, pipe=None):
"""Create and return the interatomic data container for the two spins.
Modified: branches/frame_order_testing/generic_fns/rdc.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/generic_fns/rdc.py?rev=18148&r1=18147&r2=18148&view=diff
==============================================================================
--- branches/frame_order_testing/generic_fns/rdc.py (original)
+++ branches/frame_order_testing/generic_fns/rdc.py Mon Dec 17 10:32:34 2012
@@ -35,7 +35,7 @@
from float import nan
from generic_fns import grace, pipes
from generic_fns.align_tensor import get_tensor_index
-from generic_fns.interatomic import create_interatom, interatomic_loop,
return_interatom
+from generic_fns.interatomic import consistent_interatomic_data,
create_interatom, interatomic_loop, return_interatom
from generic_fns.mol_res_spin import exists_mol_res_spin_data,
generate_spin_id, return_spin, spin_index_loop, spin_loop
from maths_fns.rdc import ave_rdc_tensor
from physical_constants import dipolar_constant, return_gyromagnetic_ratio
@@ -200,6 +200,9 @@
raise RelaxError("No RDC data exists.")
elif align_id and align_id not in dp_from.rdc_ids:
raise RelaxNoRDCError(align_id)
+
+ # 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:
Modified: branches/frame_order_testing/relax_errors.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/relax_errors.py?rev=18148&r1=18147&r2=18148&view=diff
==============================================================================
--- branches/frame_order_testing/relax_errors.py (original)
+++ branches/frame_order_testing/relax_errors.py Mon Dec 17 10:32:34 2012
@@ -715,6 +715,11 @@
else:
self.text = "The interatomic data for the data pipe " +
repr(pipe) + " already exists."
+# Inconsistency in the interatomic data.
+class RelaxInteratomInconsistentError(BaseError):
+ def __init__(self, pipe1, pipe2):
+ self.text = "The interatomic data is inconsistent between the data
pipes '%s' and '%s'." % (pipe1, pipe2)
+
# Spectral data errors.
Modified:
branches/frame_order_testing/test_suite/system_tests/scripts/n_state_model/data_copying.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/system_tests/scripts/n_state_model/data_copying.py?rev=18148&r1=18147&r2=18148&view=diff
==============================================================================
---
branches/frame_order_testing/test_suite/system_tests/scripts/n_state_model/data_copying.py
(original)
+++
branches/frame_order_testing/test_suite/system_tests/scripts/n_state_model/data_copying.py
Mon Dec 17 10:32:34 2012
@@ -64,6 +64,7 @@
# Copy the data.
self._execute_uf(uf_name='sequence.copy', pipe_from='orig', pipe_to='new')
+self._execute_uf(uf_name='interatomic.copy', pipe_from='orig', pipe_to='new')
self._execute_uf(uf_name='rdc.copy', pipe_from='orig', pipe_to='new')
self._execute_uf(uf_name='pcs.copy', pipe_from='orig', pipe_to='new')
r18148 - in /branches/frame_order_testing: ./ generic_fns/ test_suite/system_tests/scripts/n_state_model/