Author: bugman
Date: Tue Sep 30 15:50:08 2014
New Revision: 26097
URL: http://svn.gna.org/viewcvs/relax?rev=26097&view=rev
Log:
Implemented the structure.mean user function frontend.
The backend is currently just a stub function.
Modified:
trunk/pipe_control/structure/main.py
trunk/user_functions/structure.py
Modified: trunk/pipe_control/structure/main.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/structure/main.py?rev=26097&r1=26096&r2=26097&view=diff
==============================================================================
--- trunk/pipe_control/structure/main.py (original)
+++ trunk/pipe_control/structure/main.py Tue Sep 30 15:50:08 2014
@@ -599,6 +599,13 @@
# Print out.
write_spin_data(file=sys.stdout, mol_names=mol_names, res_nums=res_nums,
res_names=res_names, spin_nums=spin_nums, spin_names=spin_names)
+
+
+def mean():
+ """Calculate the mean structure from all models in the structural data
object."""
+
+ # Test if the current data pipe exists.
+ check_pipe()
def read_gaussian(file=None, dir=None, set_mol_name=None, set_model_num=None,
verbosity=1, fail=True):
Modified: trunk/user_functions/structure.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/user_functions/structure.py?rev=26097&r1=26096&r2=26097&view=diff
==============================================================================
--- trunk/user_functions/structure.py (original)
+++ trunk/user_functions/structure.py Tue Sep 30 15:50:08 2014
@@ -654,6 +654,20 @@
uf.wizard_height_desc = 300
uf.wizard_size = (800, 600)
uf.wizard_image = WIZARD_IMAGE_PATH + 'structure' + sep + 'load_spins.png'
+
+
+# The structure.mean user function.
+uf = uf_info.add_uf('structure.mean')
+uf.title = "Calculate the mean structure from all loaded models."
+uf.title_short = "Mean structure."
+# Description.
+uf.desc.append(Desc_container())
+uf.desc[-1].add_paragraph("This will calculate the mean structure from all
loaded models. The mean structure will replace all the models in the internal
structural object. This is provided as a structural aid, specifically for
superimposition purposes.")
+uf.backend = pipe_control.structure.main.mean
+uf.menu_text = "&mean"
+uf.gui_icon = "oxygen.categories.applications-education"
+uf.wizard_size = (700, 400)
+uf.wizard_image = WIZARD_IMAGE_PATH + 'structure' + sep + '2JK4.png'
# The structure.read_gaussian user function.
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