Seb,
I have a few fixes below.
On Thu, Apr 3, 2008 at 10:37 PM, <sebastien.morin.1@xxxxxxxxx> wrote:
Author: semor
Date: Thu Apr 3 22:37:16 2008
New Revision: 5280
URL: http://svn.gna.org/viewcvs/relax?rev=5280&view=rev
Log:
More modifications for the new design and the removal of a 'tab' character.
Modified:
1.3/generic_fns/grace.py
Modified: 1.3/generic_fns/grace.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/grace.py?rev=5280&r1=5279&r2=5280&view=diff
==============================================================================
--- 1.3/generic_fns/grace.py (original)
+++ 1.3/generic_fns/grace.py Thu Apr 3 22:37:16 2008
@@ -100,28 +100,29 @@
"""Function for getting all the xy data."""
# Alias the current data pipe.
- cdp = relax_data_store[relax_data_store.current_pipe]
+ cdp = relax_data_store[relax_data_store.current_pipe]
# Loop over the residues.
- for i in xrange(len(cdp.res)):
+ for spin in spin_loop(spin_id):
+
# Remap the data structure 'cdp.res[i]'.
- data = cdp.res[i]
+ spin = cdp.res[i]
This will cause a failure. There is no structure 'cdp.res'. This
structure, which is now completely different, is now located at
'cdp.mol[i].res'. This 'spin = ...' code should be removed.
# Skip the residue if there is no match to 'self.res_num'
(unless it is None).
if type(self.res_num) == int:
- if not data.num == self.res_num:
+ if not spin.num == self.res_num:
continue
elif type(self.res_num) == str:
- if not match(self.res_num, `data.num`):
+ if not match(self.res_num, `spin.num`):
continue
# Skip the residue if there is no match to 'self.res_name'
(unless it is None).
if self.res_name != None:
- if not match(self.res_name, data.name):
+ if not match(self.res_name, spin.name):
continue
# Skip deselected residues.
- if not data.select:
+ if not spin.select:
continue
# Number of data points per residue.
@@ -133,11 +134,11 @@
# Loop over the data points.
for j in xrange(points):
# Initialise an empty array for the individual residue
data.
- res_data = [data.num, data.name, None, None, None, None]
+ res_data = [spin.num, spin.name, None, None, None, None]
# Residue number on the x-axis.
if self.x_data_type == 'res':
- res_data[2] = data.num
+ res_data[2] = spin.num
# Parameter value for the x-axis.
else:
@@ -169,7 +170,7 @@
res_data[5] = array(res_data[5]) /
self.y_return_conversion_factor(self.y_data_type)
# Append the array to the full data structure.
- self.data.append(res_data)
+ self.spin.append(res_data)
def view(self, file=None, dir=None, grace_exe='xmgrace'):
@@ -262,7 +263,7 @@
# Test for multiple data sets.
self.multi = 1
try:
- len(self.data[0][2])
+ len(self.spin[0][2])
The structure 'self.spin' does not exist, 'self.data' should be
referenced instead. 'self.data' is a structure containing all the
information to place into the Grace '*.agr' graph file.
except TypeError:
self.multi = 0
@@ -294,36 +295,36 @@
self.file.write("@type " + self.graph_type + "\n")
# Loop over the data.
- for i in xrange(len(self.data)):
+ for i in xrange(len(self.spin)):
Again this should be 'self.data'.
# Graph type xy.
if self.graph_type == 'xy':
# Write the data.
- self.file.write("%-30s%-30s\n" % (self.data[i][2],
self.data[i][4]))
+ self.file.write("%-30s%-30s\n" % (self.spin[i][2],
self.spin[i][4]))
And again. Actually every change from here on down should be reverted
to 'self.data'.
Cheers,
Edward
# Graph type xydy.
elif self.graph_type == 'xydy':
# Catch y-axis errors of None.
- y_error = self.data[i][5]
+ y_error = self.spin[i][5]
if y_error == None:
y_error = 0.0
# Write the data.
- self.file.write("%-30s%-30s%-30s\n" % (self.data[i][2],
self.data[i][4], y_error))
+ self.file.write("%-30s%-30s%-30s\n" % (self.spin[i][2],
self.spin[i][4], y_error))
# Graph type xydxdy.
elif self.graph_type == 'xydxdy':
# Catch x-axis errors of None.
- x_error = self.data[i][3]
+ x_error = self.spin[i][3]
if x_error == None:
x_error = 0.0
# Catch y-axis errors of None.
- y_error = self.data[i][5]
+ y_error = self.spin[i][5]
if y_error == None:
y_error = 0.0
# Write the data.
- self.file.write("%-30s%-30s%-30s%-30s\n" %
(self.data[i][2], self.data[i][4], x_error, y_error))
+ self.file.write("%-30s%-30s%-30s%-30s\n" %
(self.spin[i][2], self.spin[i][4], x_error, y_error))
# End of graph and data set.
self.file.write("&\n")
@@ -396,7 +397,7 @@
"""Write the data into the grace file."""
# Loop over the data.
- for i in xrange(len(self.data)):
+ for i in xrange(len(self.spin)):
# Multi data set (graph 0, set i).
self.file.write("@target G0.S" + `i` + "\n")
self.file.write("@type " + self.graph_type + "\n")
@@ -404,39 +405,39 @@
# Normalisation.
norm_fact = 1.0
if self.norm:
- norm_fact = self.data[i][4][0]
+ norm_fact = self.spin[i][4][0]
# Loop over the data of the set.
- for j in xrange(len(self.data[i][2])):
+ for j in xrange(len(self.spin[i][2])):
# Graph type xy.
if self.graph_type == 'xy':
# Write the data.
- self.file.write("%-30s%-30s\n" % (self.data[i][2][j],
self.data[i][4][j]/norm_fact))
+ self.file.write("%-30s%-30s\n" % (self.spin[i][2][j],
self.spin[i][4][j]/norm_fact))
# Graph type xydy.
elif self.graph_type == 'xydy':
# Catch y-axis errors of None.
- y_error = self.data[i][5][j]
+ y_error = self.spin[i][5][j]
if y_error == None:
y_error = 0.0
# Write the data.
- self.file.write("%-30s%-30s%-30s\n" %
(self.data[i][2][j], self.data[i][4][j]/norm_fact, y_error/norm_fact))
+ self.file.write("%-30s%-30s%-30s\n" %
(self.spin[i][2][j], self.spin[i][4][j]/norm_fact, y_error/norm_fact))
# Graph type xydxdy.
elif self.graph_type == 'xydxdy':
# Catch x-axis errors of None.
- x_error = self.data[i][3][j]
+ x_error = self.spin[i][3][j]
if x_error == None:
x_error = 0.0
# Catch y-axis errors of None.
- y_error = self.data[i][5][j]
+ y_error = self.spin[i][5][j]
if y_error == None:
y_error = 0.0
# Write the data.
- self.file.write("%-30s%-30s%-30s%-30s\n" %
(self.data[i][2][j], self.data[i][4][j]/norm_fact, x_error,
y_error/norm_fact))
+ self.file.write("%-30s%-30s%-30s%-30s\n" %
(self.spin[i][2][j], self.spin[i][4][j]/norm_fact, x_error,
y_error/norm_fact))
# End of the data set i.
self.file.write("&\n")
@@ -498,11 +499,11 @@
self.file.write("@ frame linewidth 0.5\n")
# Loop over the data sets.
- for i in xrange(len(self.data)):
+ for i in xrange(len(self.spin)):
# Error bars.
self.file.write("@ s%i errorbar size 0.5\n" % i)
self.file.write("@ s%i errorbar linewidth 0.5\n" % i)
self.file.write("@ s%i errorbar riser linewidth 0.5\n" % i)
# Legend.
- self.file.write("@ s%i legend \"Residue %s\"\n" % (i,
self.data[i][1] + " " + `self.data[i][0]`))
+ self.file.write("@ s%i legend \"Residue %s\"\n" % (i,
self.spin[i][1] + " " + `self.spin[i][0]`))
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Re: r5280 - /1.3/generic_fns/grace.py