Menu

SVN archive Commit Log


Commit Date  
[r16928] by bugman

Implemented the are_bonded() structural API method for the internal structural object.

2012-06-18 09:06:35 Tree
[r16927] by bugman

Created the structural API base are_bonded() method - this is for determining if 2 atoms are bonded.

This is a method stub which raises a RelaxImplementError.

2012-06-18 07:50:31 Tree
[r16926] by bugman

Started to add the backend of the relax_data.dipole_pair user function.

2012-06-17 22:12:09 Tree
[r16925] by bugman

A few changes to the relax_data.dipole_pair user function definition.

2012-06-17 21:22:09 Tree
[r16924] by bugman

Shifted the dipole-dipole graphics to the Wizard directory, as this is a wizard graphic.

2012-06-17 20:37:57 Tree
[r16923] by bugman

Created graphics for the magnetic dipole-dipole interaction.

2012-06-17 20:37:23 Tree
[r16922] by bugman

Removed the bond length from the model-free parameter list.

2012-06-17 11:54:24 Tree
[r16921] by bugman

The bond length setting via value.set has no been merged into relax_data.dipole_pair.

This averaged length is dipole-dipole distance and does not need to be a model-free parameter.

2012-06-17 11:54:03 Tree
[r16920] by bugman

Added the definition for the new relax_data.dipole_pair user function.

2012-06-17 09:46:11 Tree
[r16919] by bugman

Redesigned the model-free dauvergne_protocol.py system test script for the interatomic concept.

The new script will be used to redesign how to set up a model-free analysis using the interatomic
data concept. It adds the new relax_data.dipole_pair user function which will be used to define the
dipolar relaxation interaction (this will inadvertently allow multi-dipole relation). The
heteronuc_type and proton_type parameters have been replaced with the spin_type parameter, as now
both the heternuclear and homonuclear spins need to be loaded into relax.

2012-06-17 08:25:20 Tree
Older >
Want the latest updates on software, tech news, and AI?
Get latest updates about software, tech news, and AI from SourceForge directly in your inbox once a month.