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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
[r16977] by bugman

Whitespace fix.

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The structure.vectors user function has been replaced by dipole_pair.unit_vectors.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,
hence they must be recreated from the XML first.

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
containers populating them with the old spin parameters.

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
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