Author: bugman
Date: Fri Jan 11 10:38:41 2008
New Revision: 4626
URL: http://svn.gna.org/viewcvs/relax?rev=4626&view=rev
Log:
Implemented the tensors arg to the align_tensor svd() and matrix_angles()
user functions.
The new error RelaxNoneListstrError has also been created.
Modified:
branches/N_state_model/prompt/align_tensor.py
branches/N_state_model/relax_errors.py
Modified: branches/N_state_model/prompt/align_tensor.py
URL:
http://svn.gna.org/viewcvs/relax/branches/N_state_model/prompt/align_tensor.py?rev=4626&r1=4625&r2=4626&view=diff
==============================================================================
--- branches/N_state_model/prompt/align_tensor.py (original)
+++ branches/N_state_model/prompt/align_tensor.py Fri Jan 11 10:38:41 2008
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2007 Edward d'Auvergne
#
+# Copyright (C) 2007-2008 Edward d'Auvergne
#
#
#
# This file is part of the program relax.
#
#
#
@@ -26,7 +26,7 @@
# relax module imports.
import help
from generic_fns import align_tensor
-from relax_errors import RelaxError, RelaxBinError, RelaxFloatError,
RelaxIntError, RelaxNoneStrError, RelaxNumTupleError, RelaxStrError
+from relax_errors import RelaxError, RelaxBinError, RelaxFloatError,
RelaxIntError, RelaxNoneListstrError, RelaxNoneStrError, RelaxNumTupleError,
RelaxStrError
class Align_tensor:
@@ -285,13 +285,15 @@
align_tensor.init(tensor=tensor, params=params, scale=scale,
angle_units=angle_units, param_types=param_types, errors=errors)
- def matrix_angles(self, basis_set=0):
+ def matrix_angles(self, basis_set=0, tensors=None):
"""Function for calculating the 5D angles between all alignment
tensors.
Keyword Arguments
~~~~~~~~~~~~~~~~~
basis_set: The basis set to operate with.
+
+ tensors: A list of the tensors to apply the calculation to. If
None, all tensors are used.
Description
@@ -307,24 +309,40 @@
# Function intro text.
if self.__relax__.interpreter.intro:
text = sys.ps3 + "align_tensor.matrix_angles("
- text = text + "basis_set=" + `basis_set` + ")"
+ text = text + "basis_set=" + `basis_set`
+ text = text + ", tensors=" + `tensors` + ")"
print text
# Basis set argument.
if type(basis_set) != int:
raise RelaxIntError, ('basis set', basis_set)
- # Execute the functional code.
- align_tensor.matrix_angles(basis_set)
-
-
- def svd(self, basis_set=0):
+ # Tensors argument.
+ if tensors != None or type(tensors) != list:
+ raise RelaxNoneListstrError, ('tensors', tensors)
+ if type(tensors) == list:
+ # Empty list.
+ if tensors == []:
+ raise RelaxNoneListstrError, ('tensors', tensors)
+
+ # Check for strings.
+ for i in xrange(len(tensors)):
+ if type(tensors[i]) != str:
+ raise RelaxNoneListstrError, ('tensors', tensors)
+
+ # Execute the functional code.
+ align_tensor.matrix_angles(basis_set, tensors)
+
+
+ def svd(self, basis_set=0, tensors=None):
"""Function for calculating the singular values for all tensors and
the condition number.
Keyword Arguments
~~~~~~~~~~~~~~~~~
basis_set: The basis set to operate with.
+
+ tensors: A list of the tensors to apply the calculation to. If
None, all tensors are used.
Description
@@ -366,12 +384,26 @@
# Function intro text.
if self.__relax__.interpreter.intro:
text = sys.ps3 + "align_tensor.svd("
- text = text + "basis_set=" + `basis_set` + ")"
+ text = text + "basis_set=" + `basis_set`
+ text = text + ", tensors=" + `tensors` + ")"
print text
# Basis set argument.
if type(basis_set) != int:
raise RelaxIntError, ('basis set', basis_set)
- # Execute the functional code.
- align_tensor.svd(basis_set)
+ # Tensors argument.
+ if tensors != None or type(tensors) != list:
+ raise RelaxNoneListstrError, ('tensors', tensors)
+ if type(tensors) == list:
+ # Empty list.
+ if tensors == []:
+ raise RelaxNoneListstrError, ('tensors', tensors)
+
+ # Check for strings.
+ for i in xrange(len(tensors)):
+ if type(tensors[i]) != str:
+ raise RelaxNoneListstrError, ('tensors', tensors)
+
+ # Execute the functional code.
+ align_tensor.svd(basis_set, tensors)
Modified: branches/N_state_model/relax_errors.py
URL:
http://svn.gna.org/viewcvs/relax/branches/N_state_model/relax_errors.py?rev=4626&r1=4625&r2=4626&view=diff
==============================================================================
--- branches/N_state_model/relax_errors.py (original)
+++ branches/N_state_model/relax_errors.py Fri Jan 11 10:38:41 2008
@@ -369,6 +369,13 @@
if Debug:
self.save_state()
+# None or list of strings.
+class RelaxNoneListstrError(BaseError):
+ def __init__(self, name, value):
+ self.text = "The " + name + " argument " + `value` + " must either
be an array of strings or None."
+ if Debug:
+ self.save_state()
+
# None or number.
class RelaxNoneNumError(BaseError):
def __init__(self, name, value):
r4626 - in /branches/N_state_model: prompt/align_tensor.py relax_errors.py