Author: bugman
Date: Mon Oct 17 14:09:51 2011
New Revision: 14874
URL: http://svn.gna.org/viewcvs/relax?rev=14874&view=rev
Log:
Updated the RDC and PCS display and write user function backends for the new
bc flag.
This allows access to the back-calculated rather than measured data.
Modified:
1.3/generic_fns/pcs.py
1.3/generic_fns/rdc.py
Modified: 1.3/generic_fns/pcs.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/pcs.py?rev=14874&r1=14873&r2=14874&view=diff
==============================================================================
--- 1.3/generic_fns/pcs.py (original)
+++ 1.3/generic_fns/pcs.py Mon Oct 17 14:09:51 2011
@@ -315,15 +315,17 @@
grace.write_xy_data(data=data, file=file, graph_type=graph_type)
-def display(align_id=None):
+def display(align_id=None, bc=False):
"""Display the PCS data corresponding to the alignment ID.
@keyword align_id: The alignment tensor ID string.
@type align_id: str
+ @keyword bc: The back-calculation flag which if True will cause
the back-calculated rather than measured data to be displayed.
+ @type bc: bool
"""
# Call the write method with sys.stdout as the file.
- write(align_id=align_id, file=sys.stdout)
+ write(align_id=align_id, file=sys.stdout, bc=bc)
def q_factors(spin_id=None):
@@ -548,7 +550,7 @@
spin.pcs_weight[align_id] = weight
-def write(align_id=None, file=None, dir=None, force=False):
+def write(align_id=None, file=None, dir=None, bc=False, force=False):
"""Display the PCS data corresponding to the alignment ID.
@keyword align_id: The alignment tensor ID string.
@@ -557,6 +559,8 @@
@type file: str or file object
@keyword dir: The name of the directory to place the file into
(defaults to the current directory).
@type dir: str
+ @keyword bc: The back-calculation flag which if True will cause
the back-calculated rather than measured data to be written.
+ @type bc: bool
@keyword force: A flag which if True will cause any pre-existing
file to be overwritten.
@type force: bool
"""
@@ -581,12 +585,21 @@
errors = []
for spin, spin_id in spin_loop(return_id=True):
# Skip spins with no PCSs.
- if not hasattr(spin, 'pcs') or not align_id in spin.pcs.keys():
+ if not bc and (not hasattr(spin, 'pcs') or not align_id in
spin.pcs.keys()):
continue
-
- # Store the data.
+ elif bc and (not hasattr(spin, 'pcs_bc') or align_id not in
spin.pcs_bc.keys()):
+ continue
+
+ # Store the spin ID.
spin_ids.append(spin_id)
- values.append(spin.pcs[align_id])
+
+ # The value.
+ if bc:
+ values.append(spin.pcs_bc[align_id])
+ else:
+ values.append(spin.pcs[align_id])
+
+ # The error.
if hasattr(spin, 'pcs_err') and align_id in spin.pcs_err.keys():
errors.append(spin.pcs_err[align_id])
else:
Modified: 1.3/generic_fns/rdc.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/rdc.py?rev=14874&r1=14873&r2=14874&view=diff
==============================================================================
--- 1.3/generic_fns/rdc.py (original)
+++ 1.3/generic_fns/rdc.py Mon Oct 17 14:09:51 2011
@@ -242,15 +242,17 @@
grace.write_xy_data(data=data, file=file, graph_type=graph_type)
-def display(align_id=None):
+def display(align_id=None, bc=False):
"""Display the RDC data corresponding to the alignment ID.
@keyword align_id: The alignment tensor ID string.
@type align_id: str
+ @keyword bc: The back-calculation flag which if True will cause
the back-calculated rather than measured data to be displayed.
+ @type bc: bool
"""
# Call the write method with sys.stdout as the file.
- write(align_id=align_id, file=sys.stdout)
+ write(align_id=align_id, file=sys.stdout, bc=bc)
def q_factors(spin_id=None):
@@ -525,7 +527,7 @@
spin.rdc_weight[align_id] = weight
-def write(align_id=None, file=None, dir=None, force=False):
+def write(align_id=None, file=None, dir=None, bc=False, force=False):
"""Display the RDC data corresponding to the alignment ID.
@keyword align_id: The alignment tensor ID string.
@@ -534,6 +536,8 @@
@type file: str or file object
@keyword dir: The name of the directory to place the file into
(defaults to the current directory).
@type dir: str
+ @keyword bc: The back-calculation flag which if True will cause
the back-calculated rather than measured data to be written.
+ @type bc: bool
@keyword force: A flag which if True will cause any pre-existing
file to be overwritten.
@type force: bool
"""
@@ -561,14 +565,19 @@
errors = []
for spin, spin_id in spin_loop(return_id=True):
# Skip spins with no RDCs.
- if not hasattr(spin, 'rdc') or align_id not in spin.rdc.keys():
+ if not bc and (not hasattr(spin, 'rdc') or align_id not in
spin.rdc.keys()):
+ continue
+ elif bc and (not hasattr(spin, 'rdc_bc') or align_id not in
spin.rdc_bc.keys()):
continue
# Store the spin ID.
spin_ids.append(spin_id)
# The value.
- values.append(convert(spin.rdc[align_id], align_id))
+ if bc:
+ values.append(convert(spin.rdc_bc[align_id], align_id))
+ else:
+ values.append(convert(spin.rdc[align_id], align_id))
# The error.
if hasattr(spin, 'rdc_err') and align_id in spin.rdc_err.keys():
r14874 - in /1.3/generic_fns: pcs.py rdc.py