Author: bugman
Date: Fri Dec 19 15:10:42 2014
New Revision: 27146
URL: http://svn.gna.org/viewcvs/relax?rev=27146&view=rev
Log:
Description improvements and GUI layout fixes for the
structure.atomic_fluctuations user function.
Modified:
trunk/user_functions/structure.py
Modified: trunk/user_functions/structure.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/user_functions/structure.py?rev=27146&r1=27145&r2=27146&view=diff
==============================================================================
--- trunk/user_functions/structure.py (original)
+++ trunk/user_functions/structure.py Fri Dec 19 15:10:42 2014
@@ -341,9 +341,9 @@
uf.desc[-1].add_paragraph("This is used to visualise the interatomic
fluctuations between different structures. By setting the measure argument,
this can be set to either the fluctuations of the interatomic distances or
the fluctuations of the interatomic vector angles:")
uf.desc[-1].add_item_list_element("'distance'", "This is the default. The
corrected sample standard deviation (SD) is calculated for the distances
between all atom pairs, resulting in a pairwise matrix of SD values.")
uf.desc[-1].add_item_list_element("'angle'", "The corrected sample standard
deviation (SD) is calculated for the angles between the inter atom vectors
all atom pairs to an average vector. This also produces a pairwise matrix of
SD values.")
-uf.desc[-1].add_paragraph("In addition to creating the text file, a second
file will be created if the format argument is set to anything other than the
text file. It will have the same name as the text file, however the file
extension will be changed to match the format. The currently supported
formats are:")
+uf.desc[-1].add_paragraph("For the output file, the currently supported
formats are:")
uf.desc[-1].add_item_list_element("'text'", "This is the default value and
will result in a single text file being created.")
-uf.desc[-1].add_item_list_element("'gnuplot'", "This will create a script
for visualising the correlation matrix using gnuplot.")
+uf.desc[-1].add_item_list_element("'gnuplot'", "This will create a both a
text file with the data and a script for visualising the correlation matrix
using gnuplot. The script will have the same name as the text file, however
the file extension will be changed to *.gnu.")
uf.desc[-1].add_paragraph(paragraph_multi_struct)
uf.desc[-1].add_paragraph(paragraph_atom_id)
# Prompt examples.
@@ -354,7 +354,7 @@
uf.desc[-1].add_prompt("relax>
structure.atomic_fluctuations(molecules=[['A', 'B', 'C', 'D']],
file='atomic_fluctuation_matrix')")
uf.backend = pipe_control.structure.main.atomic_fluctuations
uf.menu_text = "&atomic_fluctuations"
-uf.wizard_height_desc = 400
+uf.wizard_height_desc = 370
uf.wizard_size = (1000, 750)
uf.wizard_apply_button = False
uf.wizard_image = WIZARD_IMAGE_PATH + 'structure' + sep + '2JK4.png'
r27146 - /trunk/user_functions/structure.py