Author: bugman
Date: Thu Apr 11 11:24:01 2013
New Revision: 19453
URL: http://svn.gna.org/viewcvs/relax?rev=19453&view=rev
Log:
Merged revisions 19452 via svnmerge from
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk
........
r19452 | bugman | 2013-04-11 11:23:27 +0200 (Thu, 11 Apr 2013) | 8 lines
Modified pipe_control.plotting.assemble_data_series_series() to handle
dictionaries with keys as values.
This will be useful in, for example, relaxation dispersion for plotting the
dispersion curves. In
this case, the R2eff values are in a dictionary where the keys are the
values to plot against. This
is different from the current case where the X and Y data dictionaries are
required to have the same
keys. These changes expand the capabilities of the grace.write user
function.
........
Modified:
branches/relax_disp/ (props changed)
branches/relax_disp/pipe_control/plotting.py
Propchange: branches/relax_disp/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Thu Apr 11 11:24:01 2013
@@ -1,1 +1,1 @@
-/trunk:1-19450
+/trunk:1-19452
Modified: branches/relax_disp/pipe_control/plotting.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/pipe_control/plotting.py?rev=19453&r1=19452&r2=19453&view=diff
==============================================================================
--- branches/relax_disp/pipe_control/plotting.py (original)
+++ branches/relax_disp/pipe_control/plotting.py Thu Apr 11 11:24:01 2013
@@ -342,6 +342,45 @@
x_err_flag = False
y_err_flag = False
+ # Sanity check.
+ if x_type != y_type:
+ raise RelaxError("The X data type '%s' and Y data type '%s' do not
match." % (x_type, y_type))
+
+ # Check if the dictionary keys are the values to plot.
+ keys_for_values = None
+ base_values = []
+ if x_type == dict:
+ for spin, mol_name, res_num, res_name, id in
spin_loop(full_info=True, selection=spin_id, return_id=True, skip_desel=True):
+ # Fetch the series data (ignore simulations).
+ x_val, x_err = fetch_1D_data(plot_data=plot_data,
data_name=x_data_name, spin=spin, res_num=res_num)
+ y_val, y_err = fetch_1D_data(plot_data=plot_data,
data_name=y_data_name, spin=spin, res_num=res_num)
+
+ # Go to the next spin if there is missing xy data.
+ if x_val == None or y_val == None:
+ continue
+
+ # The keys.
+ x_keys = list(x_val.keys())
+ y_keys = list(y_val.keys())
+
+ # The keys do not match.
+ if x_keys[0] in y_keys:
+ continue
+
+ # Are the X keys in the Y values?
+ if x_keys[0] in y_val.values():
+ keys_for_values = 'x'
+ for key in x_keys:
+ if key not in base_values:
+ base_values.append(key)
+
+ # Are the Y keys in the X values?
+ elif y_keys[0] in x_val.values():
+ keys_for_values = 'y'
+ for key in y_keys:
+ if key not in base_values:
+ base_values.append(key)
+
# Number of data points per spin.
if plot_data == 'sim':
points = cdp.sim_number
@@ -361,6 +400,10 @@
x_val, x_err = fetch_1D_data(plot_data=plot_data,
data_name=x_data_name, spin=spin, res_num=res_num, sim_num=i)
y_val, y_err = fetch_1D_data(plot_data=plot_data,
data_name=y_data_name, spin=spin, res_num=res_num, sim_num=i)
+ # The base values to create the curve from.
+ if keys_for_values == None:
+ base_values = x_val
+
# Go to the next spin if there is missing xy data.
if x_val == None or y_val == None:
continue
@@ -372,17 +415,15 @@
y_err_flag = True
# Series sanity checks.
- if len(x_val) != len(y_val):
+ if keys_for_values == None and len(x_val) != len(y_val):
raise RelaxError("The series data %s does not have the same
number of elements as %s." % (x_val, y_val))
- if x_type != y_type:
- raise RelaxError("The X data type '%s' and Y data type '%s'
do not match." % (x_type, y_type))
# The keys.
if x_type == dict:
keys = list(x_val.keys())
# Loop over the list data.
- for j in range(len(x_val)):
+ for j in range(len(base_values)):
# The index or key for the data.
if x_type == list:
elem = j
@@ -390,11 +431,28 @@
elem = keys[j]
# Append the data.
- data[0][spin_index].append([x_val[elem], y_val[elem]])
- if x_err_flag:
- data[0][spin_index][-1].append(x_err[elem])
- if y_err_flag:
- data[0][spin_index][-1].append(y_err[elem])
+ if keys_for_values == None:
+ data[0][spin_index].append([x_val[elem], y_val[elem]])
+ if x_err_flag:
+ data[0][spin_index][-1].append(x_err[elem])
+ if y_err_flag:
+ data[0][spin_index][-1].append(y_err[elem])
+
+ # Append the data (X keys in the Y values).
+ elif keys_for_values == 'x':
+ data[0][spin_index].append([x_val[base_values[j]],
base_values[j]])
+ if x_err_flag:
+ data[0][spin_index][-1].append(x_err[base_values[j]])
+ if y_err_flag:
+ raise RelaxError("Y errors are not possible when the
Y values are keys.")
+
+ # Append the data (Y keys in the X values).
+ elif keys_for_values == 'y':
+ data[0][spin_index].append([base_values[j],
y_val[base_values[j]]])
+ if x_err_flag:
+ raise RelaxError("X errors are not possible when the
X values are keys.")
+ if y_err_flag:
+ data[0][spin_index][-1].append(y_err[base_values[j]])
# Sort the data for better looking curves.
data[0][spin_index].sort()
r19453 - in /branches/relax_disp: ./ pipe_control/plotting.py