Author: bugman
Date: Wed Nov 19 18:01:26 2014
New Revision: 26630
URL: http://svn.gna.org/viewcvs/relax?rev=26630&view=rev
Log:
Updated the script and log file for demonstrating differences between
alignment tensor basis sets.
The 'irreducible 5D' basis set in now used for both the
align_tensor.matrix_angles and
align_tensor.svd user functions.
Modified:
trunk/test_suite/shared_data/align_data/basis_sets/compare_basis_sets.log
trunk/test_suite/shared_data/align_data/basis_sets/compare_basis_sets.py
Modified:
trunk/test_suite/shared_data/align_data/basis_sets/compare_basis_sets.log
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/align_data/basis_sets/compare_basis_sets.log?rev=26630&r1=26629&r2=26630&view=diff
==============================================================================
--- trunk/test_suite/shared_data/align_data/basis_sets/compare_basis_sets.log
(original)
+++ trunk/test_suite/shared_data/align_data/basis_sets/compare_basis_sets.log
Wed Nov 19 18:01:26 2014
@@ -1,7 +1,7 @@
- relax repository checkout r26617
+ relax repository checkout r26625
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk
Molecular dynamics by NMR data analysis
@@ -40,11 +40,13 @@
# Inter-tensor angles.
align_tensor.matrix_angles(basis_set='matrix')
+align_tensor.matrix_angles(basis_set='irreducible 5D')
align_tensor.matrix_angles(basis_set='unitary 9D')
align_tensor.matrix_angles(basis_set='unitary 5D')
align_tensor.matrix_angles(basis_set='geometric 5D')
# SVD.
+align_tensor.svd(basis_set='irreducible 5D')
align_tensor.svd(basis_set='unitary 9D')
align_tensor.svd(basis_set='unitary 5D')
align_tensor.svd(basis_set='geometric 5D')
@@ -527,8 +529,8 @@
t3 76.7 71.0 0.0 72.8
t4 110.7 24.4 72.8 0.0
-relax> align_tensor.matrix_angles(basis_set='unitary 9D', tensors=None)
-Inter-tensor vector angles in degrees for the unitary 9D vectors {Sxx, Sxy,
Sxz, Syx, Syy, Syz, Szx, Szy, Szz}:
+relax> align_tensor.matrix_angles(basis_set='irreducible 5D', tensors=None)
+Inter-tensor vector angles in degrees for the irreducible 5D vectors {A-2,
A-1, A0, A1, A2}:
t1 t2 t3 t4
t1 0.0 118.9 76.7 110.7
@@ -536,6 +538,15 @@
t3 76.7 71.0 0.0 72.8
t4 110.7 24.4 72.8 0.0
+relax> align_tensor.matrix_angles(basis_set='unitary 9D', tensors=None)
+Inter-tensor vector angles in degrees for the unitary 9D vectors {Sxx, Sxy,
Sxz, Syx, Syy, Syz, Szx, Szy, Szz}:
+
+ t1 t2 t3 t4
+t1 0.0 118.9 76.7 110.7
+t2 118.9 0.0 71.0 24.4
+t3 76.7 71.0 0.0 72.8
+t4 110.7 24.4 72.8 0.0
+
relax> align_tensor.matrix_angles(basis_set='unitary 5D', tensors=None)
Inter-tensor vector angles in degrees for the unitary 5D vectors {Sxx, Syy,
Sxy, Sxz, Syz}:
@@ -554,6 +565,17 @@
t3 74.0 64.7 0.0 64.5
t4 98.8 24.0 64.5 0.0
+relax> align_tensor.svd(basis_set='irreducible 5D', tensors=None)
+SVD for the irreducible 5D vectors {A-2, A-1, A0, A1, A2}.
+
+Singular values:
+ 4.1355e-04
+ 3.4677e-04
+ 1.8598e-04
+ 6.7452e-05
+
+Condition number: 6.13
+
relax> align_tensor.svd(basis_set='unitary 9D', tensors=None)
SVD for the unitary 9D vectors {Sxx, Sxy, Sxz, Syx, Syy, Syz, Szx, Szy, Szz}.
Modified:
trunk/test_suite/shared_data/align_data/basis_sets/compare_basis_sets.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/align_data/basis_sets/compare_basis_sets.py?rev=26630&r1=26629&r2=26630&view=diff
==============================================================================
--- trunk/test_suite/shared_data/align_data/basis_sets/compare_basis_sets.py
(original)
+++ trunk/test_suite/shared_data/align_data/basis_sets/compare_basis_sets.py
Wed Nov 19 18:01:26 2014
@@ -18,11 +18,13 @@
# Inter-tensor angles.
align_tensor.matrix_angles(basis_set='matrix')
+align_tensor.matrix_angles(basis_set='irreducible 5D')
align_tensor.matrix_angles(basis_set='unitary 9D')
align_tensor.matrix_angles(basis_set='unitary 5D')
align_tensor.matrix_angles(basis_set='geometric 5D')
# SVD.
+align_tensor.svd(basis_set='irreducible 5D')
align_tensor.svd(basis_set='unitary 9D')
align_tensor.svd(basis_set='unitary 5D')
align_tensor.svd(basis_set='geometric 5D')
r26630 - in /trunk/test_suite/shared_data/align_data/basis_sets: compare_basis_sets.log compare_basis_sets.py