Author: bugman
Date: Fri Nov 30 14:06:43 2012
New Revision: 18058
URL: http://svn.gna.org/viewcvs/relax?rev=18058&view=rev
Log:
Merged revisions 18053-18055 via svnmerge from
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk
........
r18053 | bugman | 2012-11-30 13:06:46 +0100 (Fri, 30 Nov 2012) | 3 lines
Modified the temperature user function - the value can be set twice if it
is the same value.
........
r18054 | bugman | 2012-11-30 13:09:13 +0100 (Fri, 30 Nov 2012) | 3 lines
Modified the frq.set user function - the value can be set twice if it is
the same value.
........
r18055 | bugman | 2012-11-30 14:00:58 +0100 (Fri, 30 Nov 2012) | 3 lines
The rdc.back_calc user function now handles absolute RDCs.
........
Modified:
branches/relax_disp/ (props changed)
branches/relax_disp/generic_fns/frq.py
branches/relax_disp/generic_fns/rdc.py
branches/relax_disp/generic_fns/temperature.py
Propchange: branches/relax_disp/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Fri Nov 30 14:06:43 2012
@@ -1,1 +1,1 @@
-/trunk:1-18048
+/trunk:1-18055
Modified: branches/relax_disp/generic_fns/frq.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/generic_fns/frq.py?rev=18058&r1=18057&r2=18058&view=diff
==============================================================================
--- branches/relax_disp/generic_fns/frq.py (original)
+++ branches/relax_disp/generic_fns/frq.py Fri Nov 30 14:06:43 2012
@@ -54,8 +54,7 @@
def set(id=None, frq=None):
"""Set the spectrometer frequency of the experiment.
- @keyword id: The experimental identification string (allowing for
multiple experiments per
- data pipe).
+ @keyword id: The experimental identification string (allowing for
multiple experiments per data pipe).
@type id: str
@keyword frq: The spectrometer frequency in Hertz.
@type frq: float
@@ -69,8 +68,8 @@
cdp.frq = {}
# Test the frequency has not already been set.
- if id in cdp.frq:
- raise RelaxError("The frequency for the experiment " + repr(id) + "
has already been set.")
+ if id in cdp.frq and cdp.frq[id] != frq:
+ raise RelaxError("The frequency for the experiment '%s' has already
been set to %s Hz." % (id, cdp.frq[id]))
# Set the frequency.
cdp.frq[id] = frq
Modified: branches/relax_disp/generic_fns/rdc.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/generic_fns/rdc.py?rev=18058&r1=18057&r2=18058&view=diff
==============================================================================
--- branches/relax_disp/generic_fns/rdc.py (original)
+++ branches/relax_disp/generic_fns/rdc.py Fri Nov 30 14:06:43 2012
@@ -116,7 +116,12 @@
# Calculate the RDCs.
for id in align_ids:
+ # The signed value.
interatom.rdc_bc[id] = ave_rdc_tensor(dj, unit_vect, cdp.N,
cdp.align_tensors[get_tensor_index(id)].A, weights=weights)
+
+ # The absolute value.
+ if id in interatom.absolute_rdc.keys() and
interatom.absolute_rdc[id]:
+ interatom.rdc_bc[id] = abs(interatom.rdc_bc[id])
def convert(value, align_id, to_intern=False):
Modified: branches/relax_disp/generic_fns/temperature.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/generic_fns/temperature.py?rev=18058&r1=18057&r2=18058&view=diff
==============================================================================
--- branches/relax_disp/generic_fns/temperature.py (original)
+++ branches/relax_disp/generic_fns/temperature.py Fri Nov 30 14:06:43 2012
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2008-2009 Edward d'Auvergne
#
+# Copyright (C) 2008-2012 Edward d'Auvergne
#
#
#
# This file is part of the program relax (http://www.nmr-relax.com).
#
#
#
@@ -30,8 +30,7 @@
def set(id=None, temp=None):
"""Set the experimental temperature.
- @keyword id: The experimental identification string (allowing for
multiple experiments per
- data pipe).
+ @keyword id: The experimental identification string (allowing for
multiple experiments per data pipe).
@type id: str
@keyword temp: The temperature in kelvin.
@type temp: float
@@ -44,9 +43,12 @@
if not hasattr(cdp, 'temperature'):
cdp.temperature = {}
+ # Convert to a float.
+ temp = float(temp)
+
# Test the temperature has not already been set.
- if id in cdp.temperature:
- raise RelaxError("The temperature for the experiment " + repr(id) +
" has already been set.")
+ if id in cdp.temperature and cdp.temperature[id] != temp:
+ raise RelaxError("The temperature for the experiment '%s' has
already been set to %s K." % (id, cdp.temperature[id]))
# Set the temperature.
- cdp.temperature[id] = float(temp)
+ cdp.temperature[id] = temp
r18058 - in /branches/relax_disp: ./ generic_fns/frq.py generic_fns/rdc.py generic_fns/temperature.py