Author: bugman Date: Wed Nov 25 15:54:36 2009 New Revision: 9976 URL: http://svn.gna.org/viewcvs/relax?rev=9976&view=rev Log: Fixes for the align_tensor.svd() docstring for the relax manual. Modified: 1.3/prompt/align_tensor.py Modified: 1.3/prompt/align_tensor.py URL: http://svn.gna.org/viewcvs/relax/1.3/prompt/align_tensor.py?rev=9976&r1=9975&r2=9976&view=diff ============================================================================== --- 1.3/prompt/align_tensor.py (original) +++ 1.3/prompt/align_tensor.py Wed Nov 25 15:54:36 2009 @@ -375,6 +375,8 @@ which SVD will be performed is composed of the unitary basis set {Sxx, Syy, Sxy, Sxz, Syz} layed out as: + ----- + | Sxx1 Syy1 Sxy1 Sxz1 Syz1 | | Sxx2 Syy2 Sxy2 Sxz2 Syz2 | | Sxx3 Syy3 Sxy3 Sxz3 Syz3 | @@ -383,9 +385,13 @@ | . . . . . | | SxxN SyyN SxyN SxzN SyzN | + ----- + If basis_set is set to 1, the geometric basis set consisting of the stretching and skewing parameters Szz and Sxx-yy respectively {Szz, Sxxyy, Sxy, Sxz, Syz} will be used instead. The matrix is: + + ----- | Szz1 Sxxyy1 Sxy1 Sxz1 Syz1 | | Szz2 Sxxyy2 Sxy2 Sxz2 Syz2 | @@ -395,10 +401,16 @@ | . . . . . | | SzzN SxxyyN SxyN SxzN SyzN | + ----- + The relationships between the geometric and unitary basis sets are: + + ----- Szz = - Sxx - Syy, Sxxyy = Sxx - Syy, + + ----- The SVD values and condition number are dependendent upon the basis set chosen. """