Author: bugman
Date: Thu Sep 5 14:13:33 2013
New Revision: 20841
URL: http://svn.gna.org/viewcvs/relax?rev=20841&view=rev
Log:
Fixes for the relax_disp.plot_disp_curves user function backend for the
cdp.exp_type changes.
Modified:
branches/relax_disp/specific_analyses/relax_disp/disp_data.py
Modified: branches/relax_disp/specific_analyses/relax_disp/disp_data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/disp_data.py?rev=20841&r1=20840&r2=20841&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/disp_data.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/disp_data.py Thu Sep 5
14:13:33 2013
@@ -610,133 +610,137 @@
if not exists_mol_res_spin_data():
raise RelaxNoSequenceError
- # Loop over each spin.
- for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
- # The unique file name.
- file_name = "disp%s.agr" % spin_id.replace('#', '_').replace(':',
'_').replace('@', '_')
-
- # Open the file for writing.
- file_path = get_file_path(file_name, dir)
- file = open_write_file(file_name, dir, force)
-
- # Initialise some data structures.
- data = []
- set_labels = []
- x_err_flag = False
- y_err_flag = False
-
- # Loop over the spectrometer frequencies.
- graph_index = 0
- err = False
- for exp_type, frq in loop_exp_frq():
- # Add a new set for the data at each frequency.
- data.append([])
-
- # Add a new label.
- if cdp.exp_type in EXP_TYPE_LIST_CPMG:
- label = "R\\s2eff\\N"
+ # Loop over each experiment type.
+ for exp_type in loop_exp():
+ # Loop over each spin.
+ for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
+ # The unique file name.
+ file_name = "disp%s.agr" % spin_id.replace('#',
'_').replace(':', '_').replace('@', '_')
+ if num_exp_type > 1:
+ file_name = exp_type.replace(' ', '_') + file_name
+
+ # Open the file for writing.
+ file_path = get_file_path(file_name, dir)
+ file = open_write_file(file_name, dir, force)
+
+ # Initialise some data structures.
+ data = []
+ set_labels = []
+ x_err_flag = False
+ y_err_flag = False
+
+ # Loop over the spectrometer frequencies.
+ graph_index = 0
+ err = False
+ for frq in loop_frq():
+ # Add a new set for the data at each frequency.
+ data.append([])
+
+ # Add a new label.
+ if exp_type in EXP_TYPE_LIST_CPMG:
+ label = "R\\s2eff\\N"
+ else:
+ label = "R\\s1\\xr\\B\\N"
+ if frq != None:
+ label += " (%.1f MHz)" % (frq / 1e6)
+ set_labels.append(label)
+
+ # Loop over the dispersion points.
+ for disp_point in loop_point(exp_type=exp_type):
+ # The data key.
+ key = return_param_key_from_data(frq=frq,
point=disp_point)
+
+ # No data present.
+ if key not in spin.r2eff:
+ continue
+
+ # Add the data.
+ data[-1].append([disp_point, spin.r2eff[key]])
+
+ # Add the error.
+ if hasattr(spin, 'r2eff_err') and key in spin.r2eff_err:
+ err = True
+ data[-1][-1].append(spin.r2eff_err[key])
+
+ # Add the back-calculated data.
+ for frq in loop_frq():
+ # Add a new set for the data at each frequency.
+ data.append([])
+
+ # Add a new label.
+ if exp_type in EXP_TYPE_LIST_CPMG:
+ label = "Back-calculated R\\s2eff\\N"
+ else:
+ label = "Back-calculated R\\s1\\xr\\B\\N"
+ if frq != None:
+ label += " (%.1f MHz)" % (frq / 1e6)
+ set_labels.append(label)
+
+ # Loop over the dispersion points.
+ for disp_point in loop_point(exp_type=exp_type):
+ # The data key.
+ key = return_param_key_from_data(frq=frq,
point=disp_point)
+
+ # No data present.
+ if not hasattr(spin, 'r2eff_bc') or key not in
spin.r2eff_bc:
+ continue
+
+ # Add the data.
+ data[-1].append([disp_point, spin.r2eff_bc[key]])
+
+ # Handle the errors.
+ if err:
+ data[-1][-1].append(None)
+
+ # Add the residuals for statistical comparison.
+ for frq in loop_frq():
+ # Add a new set for the data at each frequency.
+ data.append([])
+
+ # Add a new label.
+ label = "Residuals"
+ if frq != None:
+ label += " (%.1f MHz)" % (frq / 1e6)
+ set_labels.append(label)
+
+ # Loop over the dispersion points.
+ for disp_point in loop_point(exp_type=exp_type):
+ # The data key.
+ key = return_param_key_from_data(frq=frq,
point=disp_point)
+
+ # No data present.
+ if key not in spin.r2eff or not hasattr(spin,
'r2eff_bc') or key not in spin.r2eff_bc:
+ continue
+
+ # Add the data.
+ data[-1].append([disp_point, spin.r2eff[key] -
spin.r2eff_bc[key]])
+
+ # Handle the errors.
+ if err:
+ err = True
+ data[-1][-1].append(spin.r2eff_err[key])
+
+ # The axis labels.
+ if exp_type in EXP_TYPE_LIST_CPMG:
+ axis_labels = ['\\qCPMG pulse train frequency (Hz)\\Q',
'\\qR\\s2,eff\\N\\Q (rad.s\\S-1\\N)']
else:
- label = "R\\s1\\xr\\B\\N"
- if frq != None:
- label += " (%.1f MHz)" % (frq / 1e6)
- set_labels.append(label)
-
- # Loop over the dispersion points.
- for disp_point in loop_point(exp_type=exp_type):
- # The data key.
- key = return_param_key_from_data(frq=frq, point=disp_point)
-
- # No data present.
- if key not in spin.r2eff:
- continue
-
- # Add the data.
- data[-1].append([disp_point, spin.r2eff[key]])
-
- # Add the error.
- if hasattr(spin, 'r2eff_err') and key in spin.r2eff_err:
- err = True
- data[-1][-1].append(spin.r2eff_err[key])
-
- # Add the back-calculated data.
- for exp_type, frq in loop_exp_frq():
- # Add a new set for the data at each frequency.
- data.append([])
-
- # Add a new label.
- if cdp.exp_type in EXP_TYPE_LIST_CPMG:
- label = "Back-calculated R\\s2eff\\N"
- else:
- label = "Back-calculated R\\s1\\xr\\B\\N"
- if frq != None:
- label += " (%.1f MHz)" % (frq / 1e6)
- set_labels.append(label)
-
- # Loop over the dispersion points.
- for disp_point in loop_point(exp_type=exp_type):
- # The data key.
- key = return_param_key_from_data(frq=frq, point=disp_point)
-
- # No data present.
- if not hasattr(spin, 'r2eff_bc') or key not in spin.r2eff_bc:
- continue
-
- # Add the data.
- data[-1].append([disp_point, spin.r2eff_bc[key]])
-
- # Handle the errors.
- if err:
- data[-1][-1].append(None)
-
- # Add the residuals for statistical comparison.
- for exp_type, frq in loop_exp_frq():
- # Add a new set for the data at each frequency.
- data.append([])
-
- # Add a new label.
- label = "Residuals"
- if frq != None:
- label += " (%.1f MHz)" % (frq / 1e6)
- set_labels.append(label)
-
- # Loop over the dispersion points.
- for disp_point in loop_point(exp_type=exp_type):
- # The data key.
- key = return_param_key_from_data(frq=frq, point=disp_point)
-
- # No data present.
- if key not in spin.r2eff or not hasattr(spin, 'r2eff_bc') or
key not in spin.r2eff_bc:
- continue
-
- # Add the data.
- data[-1].append([disp_point, spin.r2eff[key] -
spin.r2eff_bc[key]])
-
- # Handle the errors.
- if err:
- err = True
- data[-1][-1].append(spin.r2eff_err[key])
-
- # The axis labels.
- if cdp.exp_type in EXP_TYPE_LIST_CPMG:
- axis_labels = ['\\qCPMG pulse train frequency (Hz)\\Q',
'\\qR\\s2,eff\\N\\Q (rad.s\\S-1\\N)']
- else:
- axis_labels = ['\\qSpin-lock field strength (Hz)\\Q',
'\\qR\\s1\\xr\\B\\N\\Q (rad.s\\S-1\\N)']
-
- # Write the header.
- title = "Relaxation dispersion plot"
- write_xy_header(file=file, title=title, sets=len(data),
set_names=set_labels, axis_labels=axis_labels, legend_box_fill_pattern=0,
legend_char_size=0.8)
-
- # Write the data.
- graph_type = 'xy'
- if err:
- graph_type = 'xydy'
- write_xy_data([data], file=file, graph_type=graph_type)
-
- # Close the file.
- file.close()
-
- # Add the file to the results file list.
- add_result_file(type='grace', label='Grace', file=file_path)
+ axis_labels = ['\\qSpin-lock field strength (Hz)\\Q',
'\\qR\\s1\\xr\\B\\N\\Q (rad.s\\S-1\\N)']
+
+ # Write the header.
+ title = "Relaxation dispersion plot"
+ write_xy_header(file=file, title=title, sets=len(data),
set_names=set_labels, axis_labels=axis_labels, legend_box_fill_pattern=0,
legend_char_size=0.8)
+
+ # Write the data.
+ graph_type = 'xy'
+ if err:
+ graph_type = 'xydy'
+ write_xy_data([data], file=file, graph_type=graph_type)
+
+ # Close the file.
+ file.close()
+
+ # Add the file to the results file list.
+ add_result_file(type='grace', label='Grace', file=file_path)
# Write a python "grace to PNG/EPS/SVG..." conversion script.
# Open the file for writing.
r20841 - /branches/relax_disp/specific_analyses/relax_disp/disp_data.py