Author: bugman
Date: Wed Oct 12 13:07:25 2011
New Revision: 14823
URL: http://svn.gna.org/viewcvs/relax?rev=14823&view=rev
Log:
The alignment_tensor.fix user function is now tensor specific.
This will allow a subset of tensors to be optimised while the others are kept
fixed. The specific
analysis code will need to be updated for this.
Modified:
1.3/generic_fns/align_tensor.py
1.3/prompt/align_tensor.py
Modified: 1.3/generic_fns/align_tensor.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/align_tensor.py?rev=14823&r1=14822&r2=14823&view=diff
==============================================================================
--- 1.3/generic_fns/align_tensor.py (original)
+++ 1.3/generic_fns/align_tensor.py Wed Oct 12 13:07:25 2011
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2003-2010 Edward d'Auvergne
#
+# Copyright (C) 2003-2011 Edward d'Auvergne
#
#
#
# This file is part of the program relax.
#
#
#
@@ -448,18 +448,27 @@
print("\n\n\n")
-def fix(fixed=True):
+def fix(id=None, fixed=True):
"""Fix the alignment tensor during optimisation.
- @param fixed: If True, the alignment tensor will be fixed during
optimisation. If False, the alignment tensors will be optimised.
+ @keyword id: The alignment tensor ID string. If set to None, then
all alignment tensors will be fixed.
+ @type id: str or None
+ @keyword fixed: If True, the alignment tensor will be fixed during
optimisation. If False, the alignment tensors will be optimised.
@type fixed: bool
"""
# Test if the current data pipe exists.
pipes.test()
- # Set the flag.
- cdp.align_tensors.fixed = fixed
+ # Loop over the tensors.
+ for i in range(len(cdp.align_tensors)):
+ # ID match.
+ if id and cdp.align_tensors[i].name == id:
+ cdp.align_tensors[i].fixed = fixed
+
+ # Set all tensor flags.
+ if id == None:
+ cdp.align_tensors[i].fixed = fixed
def fold_angles(sim_index=None):
Modified: 1.3/prompt/align_tensor.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/prompt/align_tensor.py?rev=14823&r1=14822&r2=14823&view=diff
==============================================================================
--- 1.3/prompt/align_tensor.py (original)
+++ 1.3/prompt/align_tensor.py Wed Oct 12 13:07:25 2011
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2007-2010 Edward d'Auvergne
#
+# Copyright (C) 2007-2011 Edward d'Auvergne
#
#
#
# This file is part of the program relax.
#
#
#
@@ -153,26 +153,36 @@
align_tensor.display(tensor=tensor)
- def fix(self, fixed=True):
+ def fix(self, id=None, fixed=True):
"""Fix all alignment tensors so that they do not change during
optimisation.
Keyword Arguments
~~~~~~~~~~~~~~~~~
+ id: The alignment tensor identification string.
+
fixed: The flag specifying if the tensors should be fixed or
variable.
+
+
+ Description
+ ~~~~~~~~~~~
+
+ If the ID string is left unset, then all alignment tensors will be
fixed.
"""
# Function intro text.
if self._exec_info.intro:
text = self._exec_info.ps3 + "align_tensor.fix("
- text = text + "fixed=" + repr(fixed) + ")"
- print(text)
-
- # The argument checks.
+ text = text + "id=" + repr(id)
+ text = text + ", fixed=" + repr(fixed) + ")"
+ print(text)
+
+ # The argument checks.
+ arg_check.is_str(id, 'tensor ID', can_be_none=True))
arg_check.is_bool(fixed, 'fixed')
# Execute the functional code.
- align_tensor.fix(fixed=fixed)
+ align_tensor.fix(id=id, fixed=fixed)
def init(self, tensor=None, params=None, scale=1.0, angle_units='deg',
param_types=0, errors=False):
r14823 - in /1.3: generic_fns/align_tensor.py prompt/align_tensor.py