r21417 - in /trunk: lib/alignment/ specific_analyses/n_state_model/ target_functions/r21417 - in /trunk: lib/alignment/ specific_analyses/n_state_model/ target_functions/Author: bugman Date: Wed Nov 13 14:05:03 2013 New Revision: 21417 URL: http://svn.gna.org/viewcvs/relax?rev=21417&view=rev Log: Added proper pseudo-atom support for the RDCs in the N-state model analysis. This involves a number of changes. The pseudo-atom specific functions ave_rdc_tensor_pseudoatom() and ave_rdc_tensor_pseudoatom_dDij_dAmn() have been added to the lib.alignment.rdc module. These simply average the values from the equivalent non-pseudo-atom functions. The return_rdc_data() function in the specific_analyses.n_state_model.data module has been modified to assemble the RDC constants and unit vectors for all members of the pseudo-atom and add these to the returned structures, as well as a new list of flags specifying if the interatom pair contains pseudo-atoms. The N-state model target function and gradient have been updated to send the pseudo-atom data to the new lib.alignment.rdc module functions. Modified: trunk/lib/alignment/rdc.py trunk/specific_analyses/n_state_model/__init__.py trunk/specific_analyses/n_state_model/data.py trunk/target_functions/n_state_model.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: trunk/lib/alignment/rdc.py URL: http://svn.gna.org/viewcvs/relax/trunk/lib/alignment/rdc.py?rev=21417&r1=21416&r2=21417&view=diff Modified: trunk/specific_analyses/n_state_model/__init__.py URL: http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/n_state_model/__init__.py?rev=21417&r1=21416&r2=21417&view=diff Modified: trunk/specific_analyses/n_state_model/data.py URL: http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/n_state_model/data.py?rev=21417&r1=21416&r2=21417&view=diff Modified: trunk/target_functions/n_state_model.py URL: http://svn.gna.org/viewcvs/relax/trunk/target_functions/n_state_model.py?rev=21417&r1=21416&r2=21417&view=diff