Author: semor
Date: Fri Apr 4 14:23:52 2008
New Revision: 5292
URL: http://svn.gna.org/viewcvs/relax?rev=5292&view=rev
Log:
Corrected a few errors created while changing the code to the new design.
These were noticed by Edward d'Auvergne in a post at:
https://mail.gna.org/public/relax-devel/2008-04/msg00028.html (# Message-id:
<7f080ed10804040040v3fdeb265p959479026923d71a@xxxxxxxxxxxxxx>)
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=5292&r1=5291&r2=5292&view=diff
==============================================================================
--- 1.3/generic_fns/grace.py (original)
+++ 1.3/generic_fns/grace.py Fri Apr 4 14:23:52 2008
@@ -105,9 +105,6 @@
# Loop over the residues.
for spin in spin_loop(spin_id):
- # Remap the data structure 'cdp.res[i]'.
- spin = cdp.res[i]
-
# Skip the residue if there is no match to 'self.res_num'
(unless it is None).
if type(self.res_num) == int:
if not spin.num == self.res_num:
@@ -263,7 +260,7 @@
# Test for multiple data sets.
self.multi = 1
try:
- len(self.spin[0][2])
+ len(self.data[0][2])
except TypeError:
self.multi = 0
@@ -295,36 +292,36 @@
self.file.write("@type " + self.graph_type + "\n")
# Loop over the data.
- for i in xrange(len(self.spin)):
+ for i in xrange(len(self.data)):
# Graph type xy.
if self.graph_type == 'xy':
# Write the data.
- self.file.write("%-30s%-30s\n" % (self.spin[i][2],
self.spin[i][4]))
+ self.file.write("%-30s%-30s\n" % (self.data[i][2],
self.data[i][4]))
# Graph type xydy.
elif self.graph_type == 'xydy':
# Catch y-axis errors of None.
- y_error = self.spin[i][5]
+ y_error = self.data[i][5]
if y_error == None:
y_error = 0.0
# Write the data.
- self.file.write("%-30s%-30s%-30s\n" % (self.spin[i][2],
self.spin[i][4], y_error))
+ self.file.write("%-30s%-30s%-30s\n" % (self.data[i][2],
self.data[i][4], y_error))
# Graph type xydxdy.
elif self.graph_type == 'xydxdy':
# Catch x-axis errors of None.
- x_error = self.spin[i][3]
+ x_error = self.data[i][3]
if x_error == None:
x_error = 0.0
# Catch y-axis errors of None.
- y_error = self.spin[i][5]
+ y_error = self.data[i][5]
if y_error == None:
y_error = 0.0
# Write the data.
- self.file.write("%-30s%-30s%-30s%-30s\n" % (self.spin[i][2],
self.spin[i][4], x_error, y_error))
+ self.file.write("%-30s%-30s%-30s%-30s\n" % (self.data[i][2],
self.data[i][4], x_error, y_error))
# End of graph and data set.
self.file.write("&\n")
@@ -397,7 +394,7 @@
"""Write the data into the grace file."""
# Loop over the data.
- for i in xrange(len(self.spin)):
+ for i in xrange(len(self.data)):
# Multi data set (graph 0, set i).
self.file.write("@target G0.S" + `i` + "\n")
self.file.write("@type " + self.graph_type + "\n")
@@ -405,39 +402,39 @@
# Normalisation.
norm_fact = 1.0
if self.norm:
- norm_fact = self.spin[i][4][0]
+ norm_fact = self.data[i][4][0]
# Loop over the data of the set.
- for j in xrange(len(self.spin[i][2])):
+ for j in xrange(len(self.data[i][2])):
# Graph type xy.
if self.graph_type == 'xy':
# Write the data.
- self.file.write("%-30s%-30s\n" % (self.spin[i][2][j],
self.spin[i][4][j]/norm_fact))
+ self.file.write("%-30s%-30s\n" % (self.data[i][2][j],
self.data[i][4][j]/norm_fact))
# Graph type xydy.
elif self.graph_type == 'xydy':
# Catch y-axis errors of None.
- y_error = self.spin[i][5][j]
+ y_error = self.data[i][5][j]
if y_error == None:
y_error = 0.0
# Write the data.
- self.file.write("%-30s%-30s%-30s\n" %
(self.spin[i][2][j], self.spin[i][4][j]/norm_fact, y_error/norm_fact))
+ self.file.write("%-30s%-30s%-30s\n" %
(self.data[i][2][j], self.data[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.spin[i][3][j]
+ x_error = self.data[i][3][j]
if x_error == None:
x_error = 0.0
# Catch y-axis errors of None.
- y_error = self.spin[i][5][j]
+ y_error = self.data[i][5][j]
if y_error == None:
y_error = 0.0
# Write the data.
- 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))
+ 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))
# End of the data set i.
self.file.write("&\n")
@@ -499,11 +496,11 @@
self.file.write("@ frame linewidth 0.5\n")
# Loop over the data sets.
- for i in xrange(len(self.spin)):
+ for i in xrange(len(self.data)):
# 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.spin[i][1] + " " + `self.spin[i][0]`))
+ self.file.write("@ s%i legend \"Residue %s\"\n" % (i,
self.data[i][1] + " " + `self.data[i][0]`))
r5292 - /1.3/generic_fns/grace.py