Author: bugman
Date: Fri Feb 19 18:18:44 2010
New Revision: 10782
URL: http://svn.gna.org/viewcvs/relax?rev=10782&view=rev
Log:
Fixes for get_data() for when the analysis specific return_value() fn returns
a list of values!
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=10782&r1=10781&r2=10782&view=diff
==============================================================================
--- 1.3/generic_fns/grace.py (original)
+++ 1.3/generic_fns/grace.py Fri Feb 19 18:18:44 2010
@@ -86,6 +86,7 @@
set_labels = []
x_err_flag = False
y_err_flag = False
+ data_list = False
# Specific x and y value returning functions.
x_return_value = y_return_value = get_specific_fn('return_value',
pipes.get_type())
@@ -128,24 +129,6 @@
if not spin.select:
continue
- # A new spin type (on data set per spin type).
- if spin.name not in spin_names:
- # Append a new set structure.
- data[0].append([])
-
- # Append the label.
- set_labels.append(set_label + "%s spins." % spin.name)
-
- # Add the spin name to the list.
- spin_names.append(spin.name)
-
- # The set index.
- index = i * len(spin_names) + spin_names.index(spin.name)
-
- # Initialise and alias point structure.
- data[0][index].append([])
- point = data[0][index][-1]
-
# The X data (plotted as residue numbers).
if x_data_type == 'spin':
x_val = res_num
@@ -170,25 +153,70 @@
if x_val == None or y_val == None:
continue
- # Conversion factors.
- x_val = x_val / x_return_conversion_factor(x_data_type, spin)
- if x_err:
- x_err = x_err / x_return_conversion_factor(x_data_type, spin)
- y_val = y_val / y_return_conversion_factor(y_data_type, spin)
- if y_err:
- y_err = y_err / y_return_conversion_factor(y_data_type, spin)
-
- # Append the data.
- point.append(x_val)
- point.append(y_val)
- point.append(x_err)
- point.append(y_err)
-
- # Error flags.
- if x_err and not x_err_flag:
- x_err_flag = True
- if y_err and not y_err_flag:
- y_err_flag = True
+ # One set per spin (list data has been returned).
+ if data_list or type(x_val) == list:
+ # Append a new set structure and set the name to the spin ID.
+ data[0].append([])
+ set_labels.append(spin_id)
+
+ # The set index.
+ index = len(data[0]) - 1
+
+ # No errors.
+ if x_err == None:
+ x_err = [None]*len(x_val)
+ if y_err == None:
+ y_err = [None]*len(y_val)
+
+ # Data list flag.
+ data_list = True
+
+ # Convert the data to lists for packing into 1 point.
+ else:
+ x_val = [x_val]
+ y_val = [y_val]
+ x_err = [x_err]
+ y_err = [y_err]
+
+ # A new spin type (on data set per spin type).
+ if not data_list and spin.name not in spin_names:
+ # Append a new set structure.
+ data[0].append([])
+
+ # Append the label.
+ set_labels.append("%s spins. " % spin.name + set_label)
+
+ # Add the spin name to the list.
+ spin_names.append(spin.name)
+
+ # The set index.
+ index = i * len(spin_names) + spin_names.index(spin.name)
+
+ # Loop over the points.
+ for j in range(len(x_val)):
+ # Initialise and alias point structure.
+ data[0][index].append([])
+ point = data[0][index][-1]
+
+ # Conversion factors.
+ x_val[j] = x_val[j] /
x_return_conversion_factor(x_data_type, spin)
+ if x_err[j]:
+ x_err[j] = x_err[j] /
x_return_conversion_factor(x_data_type, spin)
+ y_val[j] = y_val[j] /
y_return_conversion_factor(y_data_type, spin)
+ if y_err[j]:
+ y_err[j] = y_err[j] /
y_return_conversion_factor(y_data_type, spin)
+
+ # Append the data.
+ point.append(x_val[j])
+ point.append(y_val[j])
+ point.append(x_err[j])
+ point.append(y_err[j])
+
+ # Error flags.
+ if x_err and not x_err_flag:
+ x_err_flag = True
+ if y_err and not y_err_flag:
+ y_err_flag = True
# The graph type.
graph_type = 'xy'
@@ -313,12 +341,12 @@
# The target and type.
file.write("@target G%s.S%s\n" % (gi, si))
file.write("@type %s\n" % graph_type)
-
+
# Normalisation (to the first data point y value!).
norm_fact = 1.0
if norm:
norm_fact = data[gi][si][0][1]
-
+
# Loop over the data points.
for point in data[gi][si]:
# X and Y data.
@@ -330,20 +358,20 @@
error = point[2]
if error == None:
error = 0.0
-
+
# Write the error.
file.write(" %-30s" % (error/norm_fact))
-
+
# The dy errors of xydxdy.
if graph_type == 'xydxdy':
# Catch y-axis errors of None.
error = point[3]
if error == None:
error = 0.0
-
+
# Write the error.
file.write(" %-30s" % (error/norm_fact))
-
+
# End the point.
file.write("\n")
r10782 - /1.3/generic_fns/grace.py