Author: bugman
Date: Tue Feb 7 17:34:49 2012
New Revision: 15311
URL: http://svn.gna.org/viewcvs/relax?rev=15311&view=rev
Log:
Added a script and the result for calculating the exact frame order matrix.
Added:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_matrix.log
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_matrix.py
Added:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_matrix.log
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_matrix.log?rev=15311&view=auto
==============================================================================
---
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_matrix.log
(added)
+++
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_matrix.log
Tue Feb 7 17:34:49 2012
@@ -1,0 +1,58 @@
+
+
+
+ relax repository checkout
+
+ Molecular dynamics by NMR data analysis
+
+ Copyright (C) 2001-2006 Edward d'Auvergne
+ Copyright (C) 2006-2012 the relax development team
+
+This is free software which you are welcome to modify and redistribute under
the conditions of the
+GNU General Public License (GPL). This program, including all modules, is
licensed under the GPL
+and comes with absolutely no warranty. For details type 'GPL' within the
relax prompt.
+
+Assistance in using the relax prompt and scripting interface can be accessed
by typing 'help' within
+the prompt.
+
+Processor fabric: Uni-processor.
+
+script = 'frame_order_matrix.py'
+----------------------------------------------------------------------------------------------------
+# Script for calculating the frame order matrix from the rotation matrices.
+
+# Python module imports.
+from numpy import array, float64, kron, zeros
+
+# relax module imports.
+from maths_fns.kronecker_product import kron_prod
+from generic_fns.frame_order import print_frame_order_2nd_degree
+
+
+# Load the matrices.
+execfile('rotation_matrices.py')
+
+# Init the matrix.
+matrix = zeros((9, 9), float64)
+
+# Loop over the structures.
+for i in range(len(R)):
+ matrix += kron_prod(R[i], R[i])
+
+# Average.
+matrix = matrix / len(R)
+
+print_frame_order_2nd_degree(matrix)
+----------------------------------------------------------------------------------------------------
+
+Frame Order matrix, 2nd degree:
+[[ 0.7412, -0.0326, 0.0283, -0.0326, 0.1374, -0.0704,
0.0283, -0.0704, 0.1214],
+ [ -0.0321, 0.7219, 0.0286, -0.1255, -0.0316, 0.0575,
0.0722, 0.0224, 0.0637],
+ [ 0.0302, 0.0315, 0.7284, 0.0725, -0.0584, -0.0260,
-0.1100, -0.0636, 0.0283],
+ [ -0.0321, -0.1255, 0.0722, 0.7219, -0.0316, 0.0224,
0.0286, 0.0575, 0.0637],
+ [ 0.1367, -0.0306, -0.0577, -0.0306, 0.7146, 0.0338,
-0.0577, 0.0338, 0.1487],
+ [ -0.0716, 0.0564, -0.0260, 0.0236, 0.0364, 0.7175,
-0.0633, -0.1366, 0.0352],
+ [ 0.0302, 0.0725, -0.1100, 0.0315, -0.0584, -0.0636,
0.7284, -0.0260, 0.0283],
+ [ -0.0716, 0.0236, -0.0633, 0.0564, 0.0364, -0.1366,
-0.0260, 0.7175, 0.0352],
+ [ 0.1221, 0.0632, 0.0294, 0.0632, 0.1480, 0.0366,
0.0294, 0.0366, 0.7300]]
+
Added:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_matrix.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_matrix.py?rev=15311&view=auto
==============================================================================
---
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_matrix.py
(added)
+++
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order_matrix.py
Tue Feb 7 17:34:49 2012
@@ -1,0 +1,25 @@
+# Script for calculating the frame order matrix from the rotation matrices.
+
+# Python module imports.
+from numpy import array, float64, kron, zeros
+
+# relax module imports.
+from maths_fns.kronecker_product import kron_prod
+from generic_fns.frame_order import print_frame_order_2nd_degree
+
+
+# Load the matrices.
+execfile('rotation_matrices.py')
+
+# Init the matrix.
+matrix = zeros((9, 9), float64)
+
+# Loop over the structures.
+for i in range(len(R)):
+ matrix += kron_prod(R[i], R[i])
+
+# Average.
+matrix = matrix / len(R)
+
+# Print out.
+print_frame_order_2nd_degree(matrix)
r15311 - /branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/