Author: bugman
Date: Thu May 15 15:49:41 2014
New Revision: 23189
URL: http://svn.gna.org/viewcvs/relax?rev=23189&view=rev
Log:
Modified the frame_order.pdb_model user function so that the three PDB files
are optional.
This allows only certain components of the frame order theory to be
represented in PDB format.
Modified:
trunk/specific_analyses/frame_order/uf.py
trunk/user_functions/frame_order.py
Modified: trunk/specific_analyses/frame_order/uf.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/frame_order/uf.py?rev=23189&r1=23188&r2=23189&view=diff
==============================================================================
--- trunk/specific_analyses/frame_order/uf.py (original)
+++ trunk/specific_analyses/frame_order/uf.py Thu May 15 15:49:41 2014
@@ -363,11 +363,11 @@
"""Create 3 different PDB files for representing the frame order
dynamics of the system.
@keyword ave_pos_file: The name of the file for the average molecule
structure.
- @type ave_pos_file: str
+ @type ave_pos_file: str or None
@keyword rep_file: The name of the file of the PDB representation
of the frame order dynamics to create.
- @type rep_file: str
+ @type rep_file: str or None
@keyword dist_file: The name of the file which will contain multiple
models spanning the full dynamics distribution of the frame order model.
- @type dist_file: str
+ @type dist_file: str or None
@keyword dir: The name of the directory to place the PDB file
into.
@type dir: str
@keyword size: The size of the geometric object in Angstroms.
@@ -380,21 +380,28 @@
@type neg_cone: bool
"""
+ # Check that at least one PDB file name is given.
+ if not ave_pos_file and not rep_file and not dist_file:
+ raise RelaxError("Minimally one PDB file name must be supplied.")
+
# Test if the current data pipe exists.
pipes.test()
# Create the average position structure.
- pdb_ave_pos(file=ave_pos_file, dir=dir, force=force)
+ if ave_pos_file:
+ pdb_ave_pos(file=ave_pos_file, dir=dir, force=force)
# Nothing more to do for the rigid model.
if cdp.model == 'rigid':
return
# Create the geometric representation.
- pdb_geometric_rep(file=rep_file, dir=dir, size=size, inc=inc,
force=force, neg_cone=neg_cone)
+ if rep_file:
+ pdb_geometric_rep(file=rep_file, dir=dir, size=size, inc=inc,
force=force, neg_cone=neg_cone)
# Create the distribution.
- pdb_distribution(file=dist_file, dir=dir, force=force)
+ if dist_file:
+ pdb_distribution(file=dist_file, dir=dir, force=force)
def pivot(pivot=None, order=1, fix=False):
Modified: trunk/user_functions/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/user_functions/frame_order.py?rev=23189&r1=23188&r2=23189&view=diff
==============================================================================
--- trunk/user_functions/frame_order.py (original)
+++ trunk/user_functions/frame_order.py Thu May 15 15:49:41 2014
@@ -105,7 +105,8 @@
desc_short = "average structure file name",
desc = "The name of the 3D structure PDB file for the molecular
structure with the moving domains shifted to the average position.",
wiz_filesel_wildcard = "PDB files (*.pdb)|*.pdb;*.PDB",
- wiz_filesel_style = FD_SAVE
+ wiz_filesel_style = FD_SAVE,
+ can_be_none = True
)
uf.add_keyarg(
name = "rep_file",
@@ -115,7 +116,8 @@
desc_short = "PDB representation file name",
desc = "The name of the PDB file for the geometric object representation
of the frame order dynamics.",
wiz_filesel_wildcard = "PDB files (*.pdb)|*.pdb;*.PDB",
- wiz_filesel_style = FD_SAVE
+ wiz_filesel_style = FD_SAVE,
+ can_be_none = True
)
uf.add_keyarg(
name = "dist_file",
@@ -125,7 +127,8 @@
desc_short = "distribution file name",
desc = "The name of the file which will contain multiple models spanning
the full dynamics distribution of the frame order model.",
wiz_filesel_wildcard = "PDB files (*.pdb)|*.pdb;*.PDB",
- wiz_filesel_style = FD_SAVE
+ wiz_filesel_style = FD_SAVE,
+ can_be_none = True
)
uf.add_keyarg(
name = "dir",
r23189 - in /trunk: specific_analyses/frame_order/uf.py user_functions/frame_order.py