Author: bugman
Date: Wed Dec 30 14:53:33 2015
New Revision: 28159
URL: http://svn.gna.org/viewcvs/relax?rev=28159&view=rev
Log:
Creation of the structure.delete_ss user function.
This simply resets the helices and sheets data structures in the internal
structural object to [].
Modified:
trunk/lib/structure/internal/object.py
trunk/pipe_control/structure/main.py
trunk/user_functions/structure.py
Modified: trunk/lib/structure/internal/object.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/lib/structure/internal/object.py?rev=28159&r1=28158&r2=28159&view=diff
==============================================================================
--- trunk/lib/structure/internal/object.py (original)
+++ trunk/lib/structure/internal/object.py Wed Dec 30 14:53:33 2015
@@ -1779,6 +1779,18 @@
self.sheets.pop(i)
+ def delete_ss(self, verbosity=1):
+ """Deletion of all secondary structure information.
+
+ @keyword verbosity: The amount of information to print to screen.
Zero corresponds to minimal output while higher values increase the amount of
output. The default value is 1.
+ @type verbosity: int
+ """
+
+ # Reset the structures.
+ self.helices = []
+ self.sheets = []
+
+
def empty(self):
"""Report if the structural data structure is empty or not.
Modified: trunk/pipe_control/structure/main.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/structure/main.py?rev=28159&r1=28158&r2=28159&view=diff
==============================================================================
--- trunk/pipe_control/structure/main.py (original)
+++ trunk/pipe_control/structure/main.py Wed Dec 30 14:53:33 2015
@@ -608,6 +608,26 @@
# Delete bond vectors.
if hasattr(interatom, 'vector'):
del interatom.vector
+
+
+def delete_ss(verbosity=1):
+ """Delete all secondary structure information.
+
+ @keyword verbosity: The amount of information to print to screen. Zero
corresponds to minimal output while higher values increase the amount of
output. The default value is 1.
+ @type verbosity: int
+ """
+
+ # Test if the current data pipe exists.
+ check_pipe()
+
+ # Run the object method.
+ if hasattr(cdp, 'structure'):
+ if verbosity:
+ print("Deleting secondary structure information from the current
pipe.")
+ cdp.structure.delete_ss(verbosity=verbosity)
+ elif verbosity:
+ print("No structures are present.")
+
def displacement(pipes=None, models=None, molecules=None, atom_id=None,
centroid=None):
Modified: trunk/user_functions/structure.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/user_functions/structure.py?rev=28159&r1=28158&r2=28159&view=diff
==============================================================================
--- trunk/user_functions/structure.py (original)
+++ trunk/user_functions/structure.py Wed Dec 30 14:53:33 2015
@@ -611,6 +611,25 @@
uf.menu_text = "&delete"
uf.gui_icon = "oxygen.actions.list-remove"
uf.wizard_size = (800, 550)
+uf.wizard_apply_button = False
+uf.wizard_image = WIZARD_IMAGE_PATH + 'structure' + sep + '2JK4.png'
+
+
+# The structure.delete_ss user function.
+uf = uf_info.add_uf('structure.delete_ss')
+uf.title = "Delete secondary structure information."
+uf.title_short = "Secondary structure deletion."
+# Description.
+uf.desc.append(Desc_container())
+uf.desc[-1].add_paragraph("This will delete all secondary structure
information from the current data pipe.")
+# Prompt examples.
+uf.desc.append(Desc_container("Prompt examples"))
+uf.desc[-1].add_paragraph("To delete all secondary structure, simply type:")
+uf.desc[-1].add_prompt("relax> structure.delete_ss()")
+uf.backend = pipe_control.structure.main.delete_ss
+uf.menu_text = "&delete_ss"
+uf.gui_icon = "oxygen.actions.list-remove"
+uf.wizard_size = (600, 400)
uf.wizard_apply_button = False
uf.wizard_image = WIZARD_IMAGE_PATH + 'structure' + sep + '2JK4.png'
r28159 - in /trunk: lib/structure/internal/object.py pipe_control/structure/main.py user_functions/structure.py