Author: semor
Date: Fri Jan 11 19:11:27 2008
New Revision: 4652
URL: http://svn.gna.org/viewcvs/relax?rev=4652&view=rev
Log:
Merged revisions 4618,4621-4623 via svnmerge from
svn+ssh://semor@xxxxxxxxxxx/svn/relax/1.3
................
r4618 | bugman | 2008-01-10 15:40:40 -0500 (Thu, 10 Jan 2008) | 17 lines
Ported r4617 from the 1.2 line.
The command used was:
svn merge -r4616:4617 svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.2
.....
r4617 | bugman | 2008-01-10 21:37:22 +0100 (Thu, 10 Jan 2008) | 6 lines
Changed paths:
M /1.2/sample_scripts/full_analysis.py
Modified the full_analysis.py script to be usable when no structure is
available.
This is in response to Sebastien's post at
https://mail.gna.org/public/relax-users/2008-01/msg00006.html.
.....
................
r4621 | semor | 2008-01-10 22:41:34 -0500 (Thu, 10 Jan 2008) | 3 lines
Initialized merge tracking via "svnmerge" with revisions "1-2505" from
svn+ssh://semor@xxxxxxxxxxx/svn/relax/1.2
................
r4622 | semor | 2008-01-10 22:43:05 -0500 (Thu, 10 Jan 2008) | 20 lines
Merged revisions 4619-4620 via svnmerge from
svn+ssh://semor@xxxxxxxxxxx/svn/relax/1.2
........
r4619 | semor | 2008-01-10 16:38:09 -0500 (Thu, 10 Jan 2008) | 7 lines
Modified the full_analysis.py script so it can handle cases when no
residues need to be excluded.
This change was proposed in a post at:
https://mail.gna.org/public/relax-users/2008-01/msg00008.html (Message-id:
<47868730.1030205@xxxxxxxxx>)
........
r4620 | semor | 2008-01-10 16:43:29 -0500 (Thu, 10 Jan 2008) | 6 lines
Corrected a mistake.
The inverse of what was wanted was produced concerning the possibility of
not giving a file for
unresolved residues.
........
................
r4623 | bugman | 2008-01-11 03:24:03 -0500 (Fri, 11 Jan 2008) | 9 lines
Reverted r4621, the setting up of svnmerge properties from 1.2 to 1.3.
The following command did not work:
svn merge -r4621:4620 .
So instead the following command was used:
svn propdel svnmerge-integrated
................
Modified:
branches/consistency_tests_1.3/ (props changed)
branches/consistency_tests_1.3/sample_scripts/full_analysis.py
Propchange: branches/consistency_tests_1.3/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Fri Jan 11 19:11:27 2008
@@ -1,1 +1,1 @@
-/1.3:1-3320,3333-4175,4223,4241-4335,4338-4433,4440-4461,4473,4476-4493,4523-4551,4567-4577,4579,4585-4586
+/1.3:1-3320,3333-4175,4223,4241-4335,4338-4433,4440-4461,4473,4476-4493,4523-4551,4567-4577,4579,4585-4586,4618-4623
Modified: branches/consistency_tests_1.3/sample_scripts/full_analysis.py
URL:
http://svn.gna.org/viewcvs/relax/branches/consistency_tests_1.3/sample_scripts/full_analysis.py?rev=4652&r1=4651&r2=4652&view=diff
==============================================================================
--- branches/consistency_tests_1.3/sample_scripts/full_analysis.py (original)
+++ branches/consistency_tests_1.3/sample_scripts/full_analysis.py Fri Jan 11
19:11:27 2008
@@ -104,7 +104,7 @@
# The type of heteronucleus.
HETNUC = 'N'
-# The PDB file.
+# The PDB file (set this to None if no structure is available).
PDB_FILE = '1f3y.pdb'
# The file containing the sequence.
@@ -120,7 +120,7 @@
['NOE', '500', 500.208 * 1e6, 'noe.500.out']
]
-# The file containing the list of unresolved residues to exclude from the
analysis.
+# The file containing the list of unresolved residues to exclude from the
analysis (set this to None if no residue is to be excluded).
UNRES = 'unresolved'
# The bond length and CSA values.
@@ -193,8 +193,9 @@
model_free.remove_tm(run=name)
# Load the PDB file and calculate the unit vectors
parallel to the XH bond.
- structure.read_pdb(name, PDB_FILE)
- structure.vectors(name, heteronuc='N', proton='H')
+ if PDB_FILE:
+ structure.read_pdb(name, PDB_FILE)
+ structure.vectors(name, heteronuc='N', proton='H')
# Add an arbitrary diffusion tensor which will be
optimised.
if DIFF_MODEL == 'sphere':
@@ -553,7 +554,7 @@
sequence.read(name, SEQUENCE)
# Load the PDB file and calculate the unit vectors parallel to
the XH bond.
- if not local_tm:
+ if not local_tm and PDB_FILE:
structure.read_pdb(name, PDB_FILE)
structure.vectors(name, heteronuc='N', proton='H')
@@ -562,7 +563,8 @@
relax_data.read(name, data[0], data[1], data[2], data[3])
# Unselect unresolved residues.
- unselect.read(name, file=UNRES)
+ if UNRES:
+ unselect.read(name, file=UNRES)
# Copy the diffusion tensor from the run 'opt' and prevent it
from being minimised.
if not local_tm:
r4652 - in /branches/consistency_tests_1.3: ./ sample_scripts/full_analysis.py