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relax
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relax is a program designed for the study of the dynamics of proteins or other macromolecules though the analysis of NMR relaxation data. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, and the Lipari and Szabo model-free analysis.
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13:25 on May 28, 2012
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The last message was received 14.08 minutes ago at 13:11 on May 28, 2012
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14 min agorelax
Commit by bugman :: r16471 /branches/uf_redesign/user_functions/grace.py:
Fixes for the grace.write user function definitions for the GUI.

The x_data_type and y_data_type can be set by the user to, for example, 'spin'. Therefore they
cannot be readonly.
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23 min agorelax
Commit by bugman :: r16470 /branches/uf_redesign/test_suite/gui_tests/model_free.py:
Fix for the model-free GUI auto-analysis test under certain conditions.

The spin viewer window was loading the spins asynchronously, but the subsequent relaxation data
loading was synchronous. If a previous GUI test failed this would often trigger a racing condition!
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21:54 Fridayrelax
Commit by bugman :: r16469 /branches/uf_redesign/test_suite/system_tests/jw_mapping.py:
Loosened the checking conditions for the test_set_value() J(w) mapping system (and GUI) test.

Just like the consistenecy testing, the GUI string conversions to and from floats introduces a
slight truncation.
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21:40 Fridayrelax
Commit by bugman :: r16468 /branches/uf_redesign/test_suite/system_tests/consistency_tests.py:
The consistency testing test_set_value() system (and GUI) test has been made less strict.

The conversion of the bond length and CSA values to GUI strings and back to floats causes a slight
numerical truncation.
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21:35 Fridayrelax
Commit by bugman :: r16467 /branches/uf_redesign/test_suite/system_tests/scripts/consistency_tests_calc_test.py:
Fix for one of the consistency testing system test scripts.

The J(w) mapping user function was being called instead!
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21:31 Fridayrelax
Commit by bugman :: r16466 /branches/uf_redesign/test_suite/system_tests/scripts/consistency_tests.py:
Fix for the recently changed consistency testing test suite script.
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21:27 Fridayrelax
Commit by bugman :: r16465 /branches/uf_redesign/specific_fns/ (consistency_tests.py jw_mapping.py):
Missing imports!
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21:18 Fridayrelax
Commit by bugman :: r16464 /branches/uf_redesign/specific_fns/api_base.py:
The specific analysis API base return_data_desc() now has a basic implementation.

This will search through the global and then spin parameters objects, returning what ever is found.
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21:00 Fridayrelax
Commit by bugman :: r16463 /branches/uf_redesign/ (relax_errors.py specific_fns/api_base.py):
The specific analysis API base method calls to RelaxImplementError now send in the function name.

This allows for better identification of what needs to be implemented.
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20:49 Fridayrelax
Commit by bugman :: r16462 /branches/uf_redesign/specific_fns/api_base.py:
The specific analysis base API default_value() method is now functional.

Rather than raising a RelaxImplementError, this method now searches in the global parameters then
the spin parameters for a default value.
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20:44 Fridayrelax
Commit by bugman :: r16461 /branches/uf_redesign/test_suite/gui_tests/ (__init__.py consistency_tests.py):
This should have been part of r16460!
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20:35 Fridayrelax
Commit by bugman :: r16460 /branches/uf_redesign/test_suite/system_tests/ (3 files in 2 dirs):
This matches the J(w) mapping changes of r16458.
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20:34 Fridayrelax
Commit by bugman :: r16459 /branches/uf_redesign/test_suite/system_tests/jw_mapping.py:
Removed a debugging print out.
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20:27 Fridayrelax
Commit by bugman :: r16458 /branches/uf_redesign/test_suite/system_tests/ (3 files in 2 dirs):
Shifted out the interpreter components of the J(w) mapping tests into scripts.

This allows the tests to work in the GUI test framework.
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20:26 Fridayrelax
Commit by bugman :: r16457 /branches/uf_redesign/test_suite/system_tests/scripts/consistency_tests.py:
Converted the consistency tests script to the new _execute_uf() design.

This allows it to work with the GUI for the GUI tests.
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18:31 Fridayrelax
Commit by bugman :: r16456 /branches/uf_redesign/gui/uf_objects.py:
Fix for the recycling of user function wizards for when a wizard fails.

In certain cases (relax bugs), the creation of the user function wizard will fail half way through.
The next time the user function is called, the half made page will be called and an error will
occur. This occurs in often in the test suite, resulting in many normally passing tests failing
after an earlier test fails.
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14:21 Fridayrelax
Commit by bugman :: r16455 /branches/uf_redesign/ (4 files in 3 dirs):
Merged revisions 16451-16454 via svnmerge from
svn+ssh://bugman at svn dot gna dot org/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 dot 99384 dot YahooMailNeo at web31805 dot mail dot mud dot yahoo dot com>).

  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.
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  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 dot 99384 dot YahooMailNeo at web31805 dot mail dot mud dot yahoo dot com>).

  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.
........
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13:56 Fridayrelax
Commit by bugman :: r16454 /1.3/generic_fns/structure/main.py:
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.
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12:13 Fridayrelax
Commit by bugman :: r16453 /1.3/ (2 files in 2 dirs):
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 dot 99384 dot YahooMailNeo at web31805 dot mail dot mud dot yahoo dot com>).

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.
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11:57 Fridayrelax
Commit by bugman :: r16452 /1.3/generic_fns/structure/main.py:
A small change for the structure.vectors print out.
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