Re:CST branch -- April 08, 2010 - 17:23

Hi,
I would do it as you suggested by "list of list" architecture,
the outer loop would correspond to the loop over spins and the inner
loop over the interactions.
to sum up, here are the suggested changes in the __init__() method (class Mf, file mf.py)
currently it is necessary to load for all spins 
one unit vector for xh 
one bond length for xh
one gyromagnetic ratio of attached nucleus (proton)

one csa
this needs to be changed to:
list
of units vectors over all dipole-dipole interactions and two unit
vectors for CST (this correspond to two axially symmetric chemical
shielding tensors to which the asymmetric chemical shielding tensor can
be decomposed)
list of bond lengths   
list of gyromagnetic constants of attached nuclei
two "csa" corresponding to mentioned CST tensors mentioned above

Best regards
Pavel