Commit | Date | |
---|---|---|
[r16978]
by
bugman
The Monte Carlo select_all_sims() function is now using the specific skip_function(). This is needed for recreating model-free simulations as deselected proton spin containers now exist. |
2012-06-19 18:49:26 | Tree |
2012-06-19 18:26:48 | Tree | |
[r16976]
by
bugman
The relax 1.2 model-free results file reading no longer creates the spin 'attached_proton' variable. |
2012-06-19 18:26:11 | Tree |
[r16975]
by
bugman
The MoleculeContainer XML backwards compatibility hook now deletes the spin 'r_err' and 'r_sim' vars. |
2012-06-19 18:24:51 | Tree |
[r16974]
by
bugman
Fixes for the model-free system test check_read_results_1_3() method for the interatomic data design. |
2012-06-19 18:21:40 | Tree |
[r16973]
by
bugman
Modified the tylers_peptide.py model-free system test scripts for the unit vector calculation. The structure.vectors user function has been replaced by dipole_pair.unit_vectors. |
2012-06-19 18:18:06 | Tree |
[r16972]
by
bugman
Fix for the XML file loading of the interatomic data container structures. The backwards compatibility hook of the previous commit creates interatomic data structures, |
2012-06-19 18:16:26 | Tree |
[r16971]
by
bugman
Added a backwards compatibility hook for converting old XML files to the interatomic data design. This will convert the variable names, deleting the old, and create proton spins and interatomic data |
2012-06-19 18:15:04 | Tree |
[r16970]
by
bugman
Fixes for the dipolar_pair.define user function backend. The return_interatom() function now returns a list! |
2012-06-19 18:13:18 | Tree |
[r16969]
by
bugman
Updated the final_results_trunc_1.3_pre_py2.7.3_v2.bz2 results file for the interatomic data design. |
2012-06-19 17:44:36 | Tree |