Re: CST branch -- July 27, 2010 - 19:51

Dear Edward,

we are a bit confused by last few posts. In the post:
https://mail.gna.org/public/relax-devel/2010-05/msg00000.html
it is suggested to consider the interactions as higher level than the spin and build the data matrix as follows:
self.data[interaction_index][spin_index]
Based on this we created an example:
https://mail.gna.org/public/relax-devel/2010-05/msg00010.html
However, in the post:
https://mail.gna.org/public/relax-devel/2010-05/msg00012.html
the example was commented in the following way:
"The first index is the spin and the second is the interaction - your example here has this around the other way."

As it seems to be a bit contradictory and we would like to clarify this point. We think that the correct order of the indices should be like this:
self.data[spin_index][interaction_index]
as mentioned in the last reply.

Generally, the code suggested in:
https://mail.gna.org/public/relax-devel/2010-05/msg00000.html
could be used with the following modifications:

        # Create the data list of lists used to store the interaction
and spin specific data.
        self.data = "">        for spin_index in xrange(self.num_spins):
            # Add an empty list for the spin.

            self.data.append([])
            
            # Total number of ri (only sum for the first interaction).
            self.total_num_ri = self.total_num_ri + num_ri[spin_index]

            # Loop over the interactions.

            for int_index in xrange(self.num_interactions[spin_index]):
                # The ratio of gyromagnetic ratios.
                g_ratio = gh[spin_index][int_index] / gx[spin_index][int_index]

                # Append the class instance Data to the interaction

list for this spin.
                self.data[spin_index].append(Data()


Best regards,
Pavel & Petr