Author: bugman
Date: Tue Mar 3 14:01:13 2015
New Revision: 27739
URL: http://svn.gna.org/viewcvs/relax?rev=27739&view=rev
Log:
Implemented the back_calc argument for the rdc.copy user function.
This allows the back-calculated RDCs to be additionally copied together with
the real value and
error.
Modified:
trunk/pipe_control/rdc.py
trunk/user_functions/rdc.py
Modified: trunk/pipe_control/rdc.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/rdc.py?rev=27739&r1=27738&r2=27739&view=diff
==============================================================================
--- trunk/pipe_control/rdc.py (original)
+++ trunk/pipe_control/rdc.py Tue Mar 3 14:01:13 2015
@@ -305,15 +305,17 @@
return value * factor
-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 RDC data from one data pipe to another.
@keyword pipe_from: The data pipe to copy the RDC data from. This
defaults to the current data pipe.
@type pipe_from: str
@keyword pipe_to: The data pipe to copy the RDC 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.
@@ -382,15 +384,21 @@
# Initialise the data structures if necessary.
if hasattr(interatom_from, 'rdc') and not hasattr(interatom_to,
'rdc'):
interatom_to.rdc = {}
+ if back_calc and hasattr(interatom_from, 'rdc_bc') and not
hasattr(interatom_to, 'rdc_bc'):
+ interatom_to.rdc_bc = {}
if hasattr(interatom_from, 'rdc_err') and not
hasattr(interatom_to, 'rdc_err'):
interatom_to.rdc_err = {}
# Copy the value and error from pipe_from.
value = None
error = None
+ value_bc = None
if hasattr(interatom_from, 'rdc'):
value = interatom_from.rdc[align_id]
interatom_to.rdc[align_id] = value
+ if back_calc and hasattr(interatom_from, 'rdc_bc'):
+ value_bc = interatom_from.rdc_bc[align_id]
+ interatom_to.rdc_bc[align_id] = value_bc
if hasattr(interatom_from, 'rdc_err'):
error = interatom_from.rdc_err[align_id]
interatom_to.rdc_err[align_id] = error
@@ -401,6 +409,11 @@
data[-1].append("%20.15f" % value)
else:
data[-1].append("%20s" % value)
+ if back_calc:
+ if is_float(value_bc):
+ data[-1].append("%20.15f" % value_bc)
+ else:
+ data[-1].append("%20s" % value_bc)
if is_float(error):
data[-1].append("%20.15f" % error)
else:
@@ -408,7 +421,10 @@
# Printout.
print("The following RDCs have been copied:\n")
- write_data(out=sys.stdout, headings=["Spin_ID1", "Spin_ID2", "Value",
"Error"], data=data)
+ if back_calc:
+ write_data(out=sys.stdout, headings=["Spin_ID1", "Spin_ID2",
"Value", "Back-calculated", "Error"], data=data)
+ else:
+ write_data(out=sys.stdout, headings=["Spin_ID1", "Spin_ID2",
"Value", "Error"], data=data)
def corr_plot(format=None, title=None, subtitle=None, file=None, dir=None,
force=False):
Modified: trunk/user_functions/rdc.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/user_functions/rdc.py?rev=27739&r1=27738&r2=27739&view=diff
==============================================================================
--- trunk/user_functions/rdc.py (original)
+++ trunk/user_functions/rdc.py Tue Mar 3 14:01:13 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 RDCs present
to also be copied with the real values and errors."
)
# Description.
uf.desc.append(Desc_container())
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