Author: bugman Date: Wed Oct 12 19:07:04 2011 New Revision: 14863 URL: http://svn.gna.org/viewcvs/relax?rev=14863&view=rev Log: Revert the reversion of revision r14853 which was a reversion of r14849, as it was ok! The command used was: svn merge -r14853:r14852 . ..... Reverted r14849 as this was not the correct solution to the problem! The command used was: svn merge -r14849:r14848 . ..... r14849 | bugman | 2011-10-12 17:40:47 +0200 (Wed, 12 Oct 2011) | 5 lines Changed paths: M /1.3/maths_fns/n_state_model.py Yet another fix for the N-state model target functions. The Ln3+ optimisation with the tensors fixed was resulting in a chi2 value of 0 at all times! ..... ..... Modified: 1.3/maths_fns/n_state_model.py Modified: 1.3/maths_fns/n_state_model.py URL: http://svn.gna.org/viewcvs/relax/1.3/maths_fns/n_state_model.py?rev=14863&r1=14862&r2=14863&view=diff ============================================================================== --- 1.3/maths_fns/n_state_model.py (original) +++ 1.3/maths_fns/n_state_model.py Wed Oct 12 19:07:04 2011 @@ -633,6 +633,7 @@ # Create tensor i from the parameters. if not self.fixed_tensors[i]: to_tensor(self.A[i], params[5*index:5*index + 5]) + index += 1 # Loop over the spin systems j. for j in xrange(self.num_spins): @@ -648,10 +649,6 @@ if not self.missing_deltaij[i, j]: self.deltaij_theta[i, j] = ave_pcs_tensor(self.pcs_const[i, j], self.paramag_unit_vect[j], self.N, self.A[i], weights=self.probs) - # Skip the rest if the tensor is fixed. - if self.fixed_tensors[i]: - continue - # Calculate and sum the single alignment chi-squared value (for the RDC). if self.rdc_flag: chi2_sum = chi2_sum + chi2(self.Dij[i], self.Dij_theta[i], self.rdc_sigma_ij[i]) @@ -659,9 +656,6 @@ # Calculate and sum the single alignment chi-squared value (for the PCS). if self.pcs_flag: chi2_sum = chi2_sum + chi2(self.deltaij[i], self.deltaij_theta[i], self.pcs_sigma_ij[i]) - - # Increment the index. - index += 1 # Return the chi-squared value. return chi2_sum @@ -834,6 +828,7 @@ # Create tensor i from the parameters. if not self.fixed_tensors[i]: to_tensor(self.A[i], params[5*index:5*index + 5]) + index += 1 # Loop over the spin systems j. for j in xrange(self.num_spins): @@ -849,10 +844,6 @@ if not self.missing_deltaij[i, j]: self.deltaij_theta[i, j] = ave_pcs_tensor(self.pcs_const[i, j], self.paramag_unit_vect[j], self.N, self.A[i], weights=self.probs) - # Skip the rest if the tensor is fixed. - if self.fixed_tensors[i]: - continue - # Calculate and sum the single alignment chi-squared value (for the RDC). if self.rdc_flag: chi2_sum = chi2_sum + chi2(self.Dij[i], self.Dij_theta[i], self.rdc_sigma_ij[i]) @@ -860,9 +851,6 @@ # Calculate and sum the single alignment chi-squared value (for the PCS). if self.pcs_flag: chi2_sum = chi2_sum + chi2(self.deltaij[i], self.deltaij_theta[i], self.pcs_sigma_ij[i]) - - # Increment the index. - index += 1 # Return the chi-squared value. return chi2_sum