Open main menu

Changes

Relax 2.1.0

119 bytes added, 20:51, 13 September 2014
More user function HTML manual links.
* Created a set of icons for the dipole_pair user functions.
* Shifted the [http://www.nmr-relax.com/manual/dipole_pair_define.html relax_data.dipole_pair user function] into the new dipole_pair user function class. This has also been split into two new user functions: [http://www.nmr-relax.com/manual/dipole_pair_define.html dipole_pair.define] used to set up the magnetic dipole-dipole interactions, and [http://www.nmr-relax.com/manual/dipole_pair_set_dist.html dipole_pair.set_dist] used to set up the r<sup>-3</sup> averaged interatomic distances.
* The [http://www.nmr-relax.com/manual/relax_data.dipole_pair.html relax_data.dipole_pair ] backend now uses the direct_bond flag.
* Added CONECT records to the sphere.pdb file to allow connectivities to be more easily determined. This is for the internal reader, as the current algorithm for finding attached atoms is distance based, and as all N atoms of all residues are at [0, 0, 0], this algorithm fails.
* Implemented the are_bonded() structural API method for the internal structural object.
* 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.
* Added the definition for the new [http://www.nmr-relax.com/manual/dipole_pair_define.html relax_data.dipole_pair user function].
* Started to change the [http://www.nmr-relax.com/manual/structure.vectors.html structure.vectors ] backend to handle two spin IDs.
* Expanded the description of the negative gyromagnetic ratio flag for the [http://www.nmr-relax.com/manual/rdc_read.html rdc.read user function].
* Created the generic_fns.interatomic.interatomic_loop() generator function.
Trusted, Bureaucrats
4,228

edits