Author: bugman
Date: Wed Aug 11 14:31:11 2010
New Revision: 11468
URL: http://svn.gna.org/viewcvs/relax?rev=11468&view=rev
Log:
Big bug fix for the reduce_alignment_tensor() function - the frame order
matrix was transposed!!!
The indices were back to front, so the non-symmetric frame order models were
failing.
Modified:
1.3/maths_fns/frame_order_matrix_ops.py
Modified: 1.3/maths_fns/frame_order_matrix_ops.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/maths_fns/frame_order_matrix_ops.py?rev=11468&r1=11467&r2=11468&view=diff
==============================================================================
--- 1.3/maths_fns/frame_order_matrix_ops.py (original)
+++ 1.3/maths_fns/frame_order_matrix_ops.py Wed Aug 11 14:31:11 2010
@@ -1268,39 +1268,39 @@
"""
# The reduced tensor element A0.
- red_tensor[0] = (D[0, 0] - D[8, 0])*A[0]
- red_tensor[0] = red_tensor[0] + (D[4, 0] - D[8, 0])*A[1]
- red_tensor[0] = red_tensor[0] + (D[1, 0] + D[3, 0])*A[2]
- red_tensor[0] = red_tensor[0] + (D[2, 0] + D[6, 0])*A[3]
- red_tensor[0] = red_tensor[0] + (D[5, 0] + D[7, 0])*A[4]
-
- # The reduced tensor element A1.
- red_tensor[1] = (D[0, 4] - D[8, 4])*A[0]
- red_tensor[1] = red_tensor[1] + (D[4, 4] - D[8, 4])*A[1]
- red_tensor[1] = red_tensor[1] + (D[1, 4] + D[3, 4])*A[2]
- red_tensor[1] = red_tensor[1] + (D[2, 4] + D[6, 4])*A[3]
- red_tensor[1] = red_tensor[1] + (D[5, 4] + D[7, 4])*A[4]
-
- # The reduced tensor element A2.
- red_tensor[2] = (D[0, 1] - D[8, 1])*A[0]
- red_tensor[2] = red_tensor[2] + (D[4, 1] - D[8, 1])*A[1]
- red_tensor[2] = red_tensor[2] + (D[1, 1] + D[3, 1])*A[2]
- red_tensor[2] = red_tensor[2] + (D[2, 1] + D[6, 1])*A[3]
- red_tensor[2] = red_tensor[2] + (D[5, 1] + D[7, 1])*A[4]
-
- # The reduced tensor element A3.
- red_tensor[3] = (D[0, 2] - D[8, 2])*A[0]
- red_tensor[3] = red_tensor[3] + (D[4, 2] - D[8, 2])*A[1]
- red_tensor[3] = red_tensor[3] + (D[1, 2] + D[3, 2])*A[2]
- red_tensor[3] = red_tensor[3] + (D[2, 2] + D[6, 2])*A[3]
- red_tensor[3] = red_tensor[3] + (D[5, 2] + D[7, 2])*A[4]
-
- # The reduced tensor element A4.
- red_tensor[4] = (D[0, 5] - D[8, 5])*A[0]
- red_tensor[4] = red_tensor[4] + (D[4, 5] - D[8, 5])*A[1]
- red_tensor[4] = red_tensor[4] + (D[1, 5] + D[3, 5])*A[2]
- red_tensor[4] = red_tensor[4] + (D[2, 5] + D[6, 5])*A[3]
- red_tensor[4] = red_tensor[4] + (D[5, 5] + D[7, 5])*A[4]
+ red_tensor[0] = (D[0, 0] - D[0, 8])*A[0]
+ red_tensor[0] = red_tensor[0] + (D[0, 4] - D[0, 8])*A[1]
+ red_tensor[0] = red_tensor[0] + (D[0, 1] + D[0, 3])*A[2]
+ red_tensor[0] = red_tensor[0] + (D[0, 2] + D[0, 6])*A[3]
+ red_tensor[0] = red_tensor[0] + (D[0, 5] + D[0, 7])*A[4]
+
+ # The reduced tensor element A1.
+ red_tensor[1] = (D[4, 0] - D[4, 8])*A[0]
+ red_tensor[1] = red_tensor[1] + (D[4, 4] - D[4, 8])*A[1]
+ red_tensor[1] = red_tensor[1] + (D[4, 1] + D[4, 3])*A[2]
+ red_tensor[1] = red_tensor[1] + (D[4, 2] + D[4, 6])*A[3]
+ red_tensor[1] = red_tensor[1] + (D[4, 5] + D[4, 7])*A[4]
+
+ # The reduced tensor element A2.
+ red_tensor[2] = (D[1, 0] - D[1, 8])*A[0]
+ red_tensor[2] = red_tensor[2] + (D[1, 4] - D[1, 8])*A[1]
+ red_tensor[2] = red_tensor[2] + (D[1, 1] + D[1, 3])*A[2]
+ red_tensor[2] = red_tensor[2] + (D[1, 2] + D[1, 6])*A[3]
+ red_tensor[2] = red_tensor[2] + (D[1, 5] + D[1, 7])*A[4]
+
+ # The reduced tensor element A3.
+ red_tensor[3] = (D[2, 0] - D[2, 8])*A[0]
+ red_tensor[3] = red_tensor[3] + (D[2, 4] - D[2, 8])*A[1]
+ red_tensor[3] = red_tensor[3] + (D[2, 1] + D[2, 3])*A[2]
+ red_tensor[3] = red_tensor[3] + (D[2, 2] + D[2, 6])*A[3]
+ red_tensor[3] = red_tensor[3] + (D[2, 5] + D[2, 7])*A[4]
+
+ # The reduced tensor element A4.
+ red_tensor[4] = (D[5, 0] - D[5, 8])*A[0]
+ red_tensor[4] = red_tensor[4] + (D[5, 4] - D[5, 8])*A[1]
+ red_tensor[4] = red_tensor[4] + (D[5, 1] + D[5, 3])*A[2]
+ red_tensor[4] = red_tensor[4] + (D[5, 2] + D[5, 6])*A[3]
+ red_tensor[4] = red_tensor[4] + (D[5, 5] + D[5, 7])*A[4]
def reduce_alignment_tensor_symmetric(D, A, red_tensor):
@@ -1318,11 +1318,11 @@
"""
# The reduced tensor elements.
- red_tensor[0] = (D[0, 0] - D[8, 0])*A[0] + (D[4, 0] - D[8, 0])*A[1]
- red_tensor[1] = (D[0, 4] - D[8, 4])*A[0] + (D[4, 4] - D[8, 4])*A[1]
- red_tensor[2] = (D[1, 1] + D[3, 1])*A[2]
- red_tensor[3] = (D[2, 2] + D[6, 2])*A[3]
- red_tensor[4] = (D[5, 5] + D[7, 5])*A[4]
+ red_tensor[0] = (D[0, 0] - D[0, 8])*A[0] + (D[0, 4] - D[0, 8])*A[1]
+ red_tensor[1] = (D[4, 0] - D[4, 8])*A[0] + (D[4, 4] - D[4, 8])*A[1]
+ red_tensor[2] = (D[1, 1] + D[1, 3])*A[2]
+ red_tensor[3] = (D[2, 2] + D[2, 6])*A[3]
+ red_tensor[4] = (D[5, 5] + D[5, 7])*A[4]
def rotate_daeg(matrix, R):
r11468 - /1.3/maths_fns/frame_order_matrix_ops.py