Author: bugman
Date: Sat Jan 6 12:02:57 2007
New Revision: 2950
URL: http://svn.gna.org/viewcvs/relax?rev=2950&view=rev
Log:
Fix for bug #8059 (https://gna.org/bugs/?8059).
This issue was raised by Hongyan Li in the post located at
https://mail.gna.org/public/relax-devel/2006-12/msg00017.html (Message-id:
<1166503483.45876e3bbb1e2@xxxxxxxxxxxxxxxxxxx>).
This fix changes the model-free and reduced spectral density results file
format in that all the
data for unselected spin systems is placed within the results file. The
model-free results file
reading functions have been modified to read the new format while being
backwards compatible with
previous relax versions. The idea was suggested by Chris MacRaild at
https://mail.gna.org/public/relax-devel/2006-12/msg00030.html (Message-id:
<1166702448.7569.147.camel@mrspell>). The details were fleshed out at
https://mail.gna.org/public/relax-devel/2006-12/msg00031.html (Message-id:
<7f080ed10612210632p2d40710aw3b81dfec2da4fe7e@xxxxxxxxxxxxxx>).
Modified:
1.3/specific_fns/jw_mapping.py
1.3/specific_fns/model_free.py
Modified: 1.3/specific_fns/jw_mapping.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/jw_mapping.py?rev=2950&r1=2949&r2=2950&view=diff
==============================================================================
--- 1.3/specific_fns/jw_mapping.py (original)
+++ 1.3/specific_fns/jw_mapping.py Sat Jan 6 12:02:57 2007
@@ -529,9 +529,6 @@
# Selected flag and data set.
file.write("%-9s %-9s " % (select, data_set))
- if not select:
- file.write("\n")
- return
# Nucleus.
file.write("%-7s " % nucleus)
@@ -629,11 +626,6 @@
# Reassign data structure.
data = self.relax.data.res[self.run][i]
- # Unselected residues.
- if not data.select:
- self.write_columnar_line(file=file, num=data.num,
name=data.name, select=0, data_set='value')
- continue
-
# J(0).
j0 = None
if hasattr(data, 'j0'):
@@ -696,11 +688,6 @@
# Reassign data structure.
data = self.relax.data.res[self.run][i]
- # Unselected residues.
- if not data.select:
- self.write_columnar_line(file=file, num=data.num,
name=data.name, select=0, data_set='error')
- continue
-
# J(0).
j0 = None
if hasattr(data, 'j0_err'):
@@ -746,11 +733,6 @@
for j in xrange(len(self.relax.data.res[self.run])):
# Reassign data structure.
data = self.relax.data.res[self.run][j]
-
- # Unselected residues.
- if not data.select:
- self.write_columnar_line(file=file, num=data.num,
name=data.name, select=0, data_set='sim_'+`i`)
- continue
# J(0).
j0 = None
Modified: 1.3/specific_fns/model_free.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free.py?rev=2950&r1=2949&r2=2950&view=diff
==============================================================================
--- 1.3/specific_fns/model_free.py (original)
+++ 1.3/specific_fns/model_free.py Sat Jan 6 12:02:57 2007
@@ -2490,10 +2490,6 @@
# Loop over the sequence.
for i in xrange(len(self.relax.data.res[run])):
- # Skip unselected residues.
- if not self.relax.data.res[run][i].select:
- continue
-
# If res_num is set, then skip all other residues.
if res_num != None and res_num !=
self.relax.data.res[run][i].num:
continue
@@ -3372,8 +3368,8 @@
# Reassign data structure.
data = self.relax.data.res[self.run][self.res_index]
- # Skip unselected residues.
- if not data.select:
+ # Backwards compatibility for the reading of the results file
from versions 1.2.0 to 1.2.9.
+ if len(self.file_line) == 3:
continue
# Set the nucleus type.
@@ -4549,11 +4545,6 @@
# Data set.
file.write("%-9s " % data_set)
- # Skip the rest of the line if the residue is not selected.
- if not select:
- file.write("\n")
- return
-
# Nucleus.
file.write("%-7s " % nucleus)
@@ -4710,11 +4701,6 @@
for i in xrange(len(self.relax.data.res[self.run])):
# Reassign data structure.
data = self.relax.data.res[self.run][i]
-
- # Unselected residues.
- if not data.select:
- self.write_columnar_line(file=file, num=data.num,
name=data.name, select=0, data_set='value')
- continue
# Model details.
model = None
@@ -4900,11 +4886,6 @@
# Reassign data structure.
data = self.relax.data.res[self.run][i]
- # Unselected residues.
- if not data.select:
- self.write_columnar_line(file=file, num=data.num,
name=data.name, select=0, data_set='error')
- continue
-
# Model details.
model = None
if hasattr(data, 'model'):
@@ -5036,11 +5017,6 @@
for j in xrange(len(self.relax.data.res[self.run])):
# Reassign data structure.
data = self.relax.data.res[self.run][j]
-
- # Unselected residues.
- if not data.select:
- self.write_columnar_line(file=file, num=data.num,
name=data.name, select=0, data_set='sim_'+`i`)
- continue
# Model details.
model = None
r2950 - in /1.3/specific_fns: jw_mapping.py model_free.py