relax SVN archive

Merged revisions 27673 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27673 | bugman | 2015-02-19 14:55:06 +0100 (Thu, 19 Feb 2015) | 9 lines

Fix for bug #23293 (https://gna.org/bugs/?23293).

This is the PDB HETATM loading error whereby the last HETATM record is sometimes not read from the
PDB file. The problem was two-fold. Firstly the internal structural object _parse_mols_pdb()
method for separating a PDB file into distinct molecules was terminating too early when a new
molecule is found, so that the last PDB record is not appended to the records list for the molecule.
Secondly the write_pdb() method was not handling the PDB sequential serial number correctly.
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Fix for bug #23293 (https://gna.org/bugs/?23293).

This is the PDB HETATM loading error whereby the last HETATM record is sometimes not read from the
PDB file. The problem was two-fold. Firstly the internal structural object _parse_mols_pdb()
method for separating a PDB file into distinct molecules was terminating too early when a new
molecule is found, so that the last PDB record is not appended to the records list for the molecule.
Secondly the write_pdb() method was not handling the PDB sequential serial number correctly.

Merged revisions 27670 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27670 | bugman | 2015-02-19 14:39:58 +0100 (Thu, 19 Feb 2015) | 3 lines

Small fix for the chain IDs in the Structure.test_bug_23293_missing_hetatm system test.
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Merged revisions 27670 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27670 | bugman | 2015-02-19 14:39:58 +0100 (Thu, 19 Feb 2015) | 3 lines

Small fix for the chain IDs in the Structure.test_bug_23293_missing_hetatm system test.
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Small fix for the chain IDs in the Structure.test_bug_23293_missing_hetatm system test.

Merged revisions 27667 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27667 | bugman | 2015-02-19 14:22:50 +0100 (Thu, 19 Feb 2015) | 6 lines

Created the Structure.test_bug_23293_missing_hetatm system test.

This is to catch bug #23293 (https://gna.org/bugs/?23293), the PDB HETATM loading error whereby the
last HETATM record is sometimes not read from the PDB file.
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Merged revisions 27667 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27667 | bugman | 2015-02-19 14:22:50 +0100 (Thu, 19 Feb 2015) | 6 lines

Created the Structure.test_bug_23293_missing_hetatm system test.

This is to catch bug #23293 (https://gna.org/bugs/?23293), the PDB HETATM loading error whereby the
last HETATM record is sometimes not read from the PDB file.
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Created the Structure.test_bug_23293_missing_hetatm system test.

This is to catch bug #23293 (https://gna.org/bugs/?23293), the PDB HETATM loading error whereby the
last HETATM record is sometimes not read from the PDB file.

Merged revisions 27661-27662,27664 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27661 | bugman | 2015-02-17 16:27:20 +0100 (Tue, 17 Feb 2015) | 6 lines

Added some error checking for the monte_carlo.setup user function.

A RelaxError is now raised if the number of simulations is less than 3. This prevents Python errors
when later calling the monte_carlo.error_analysis user function.
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r27662 | bugman | 2015-02-17 16:48:45 +0100 (Tue, 17 Feb 2015) | 6 lines

Test suite fixes for the error checking in the monte_carlo.setup user function.

The number of simulations has been increased from either 1 or 2 in all tests to the minimal number
of simulations (3).
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r27664 | bugman | 2015-02-18 17:55:35 +0100 (Wed, 18 Feb 2015) | 3 lines

Small fix for the structure.write_pdb user function for handling old relax state and results files.
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Merged revisions 27661-27662,27664 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27661 | bugman | 2015-02-17 16:27:20 +0100 (Tue, 17 Feb 2015) | 6 lines

Added some error checking for the monte_carlo.setup user function.

A RelaxError is now raised if the number of simulations is less than 3. This prevents Python errors
when later calling the monte_carlo.error_analysis user function.
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r27662 | bugman | 2015-02-17 16:48:45 +0100 (Tue, 17 Feb 2015) | 6 lines

Test suite fixes for the error checking in the monte_carlo.setup user function.

The number of simulations has been increased from either 1 or 2 in all tests to the minimal number
of simulations (3).
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r27664 | bugman | 2015-02-18 17:55:35 +0100 (Wed, 18 Feb 2015) | 3 lines

Small fix for the structure.write_pdb user function for handling old relax state and results files.
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