Author: bugman
Date: Tue Mar 3 14:46:20 2015
New Revision: 27745
URL: http://svn.gna.org/viewcvs/relax?rev=27745&view=rev
Log:
Implemented the back_calc argument for the pcs.copy user function.
This allows the back-calculated PCSs to be additionally copied together with
the real value and
error. The implementation simply copies that of the rdc.copy user function.
Modified:
trunk/pipe_control/pcs.py
trunk/user_functions/pcs.py
Modified: trunk/pipe_control/pcs.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/pcs.py?rev=27745&r1=27744&r2=27745&view=diff
==============================================================================
--- trunk/pipe_control/pcs.py (original)
+++ trunk/pipe_control/pcs.py Tue Mar 3 14:46:20 2015
@@ -273,15 +273,17 @@
raise RelaxError("The paramagnetic centre has not been defined.")
-def copy(pipe_from=None, pipe_to=None, align_id=None):
+def copy(pipe_from=None, pipe_to=None, align_id=None, back_calc=True):
"""Copy the PCS data from one data pipe to another.
@keyword pipe_from: The data pipe to copy the PCS data from. This
defaults to the current data pipe.
@type pipe_from: str
@keyword pipe_to: The data pipe to copy the PCS data to. This defaults
to the current data pipe.
@type pipe_to: str
- @param align_id: The alignment ID string.
+ @keyword align_id: The alignment ID string.
@type align_id: str
+ @keyword back_calc: A flag which if True will cause any back-calculated
RDCs present to also be copied with the real values and errors.
+ @type back_calc: bool
"""
# Defaults.
@@ -336,12 +338,16 @@
# Initialise the spin data if necessary.
if hasattr(spin_from, 'pcs') and not hasattr(spin_to, 'pcs'):
spin_to.pcs = {}
+ if back_calc and hasattr(spin_from, 'pcs_bc') and not
hasattr(spin_to, 'pcs_bc'):
+ spin_to.pcs_bc = {}
if hasattr(spin_from, 'pcs_err') and not hasattr(spin_to,
'pcs_err'):
spin_to.pcs_err = {}
# Copy the value and error from pipe_from.
if hasattr(spin_from, 'pcs'):
spin_to.pcs[align_id] = spin_from.pcs[align_id]
+ if back_calc and hasattr(spin_from, 'pcs_bc'):
+ spin_to.pcs_bc[align_id] = spin_from.pcs_bc[align_id]
if hasattr(spin_from, 'pcs_err'):
spin_to.pcs_err[align_id] = spin_from.pcs_err[align_id]
Modified: trunk/user_functions/pcs.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/user_functions/pcs.py?rev=27745&r1=27744&r2=27745&view=diff
==============================================================================
--- trunk/user_functions/pcs.py (original)
+++ trunk/user_functions/pcs.py Tue Mar 3 14:46:20 2015
@@ -1,6 +1,6 @@
###############################################################################
# #
-# Copyright (C) 2003-2014 Edward d'Auvergne #
+# Copyright (C) 2003-2015 Edward d'Auvergne #
# #
# This file is part of the program relax (http://www.nmr-relax.com). #
# #
@@ -136,6 +136,13 @@
wiz_combo_iter = align_tensor.get_align_ids,
wiz_read_only = True,
can_be_none = True
+)
+uf.add_keyarg(
+ name = "back_calc",
+ default = True,
+ py_type = "bool",
+ desc_short = "back-calculated data flag",
+ desc = "A flag which if True will cause any back-calculated PCSs present
to also be copied with the real values and errors."
)
# Description.
uf.desc.append(Desc_container())
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