Commit | Date | |
---|---|---|
[r2698]
by
bugman
Created the user function 'molmol.ribbon()'. This function applies the Molmol ribbon style and is equivalent to clicking on 'ribbon' in the |
2006-10-29 06:37:48 | Tree |
[r2697]
by
bugman
Implemented the 'molmol.command()' user function. The user function did previously exist, but it hadn't been implemented in the generic code. The |
2006-10-29 06:14:07 | Tree |
[r2696]
by
bugman
Improvements to the printed out messages of the 'pdb.create_tensor_pdb()' user function. |
2006-10-29 05:56:37 | Tree |
[r2695]
by
bugman
Changed the CONECT record algorithm (for the tensor PDB) to allow more than four bonded atoms. Multiple CONECT records are now generated for an atom if it is bonded to more than 4 other atoms. |
2006-10-29 05:51:32 | Tree |
2006-10-29 05:18:29 | Tree | |
[r2693]
by
bugman
Because of the diffusion tensor symmetry, the axes where extended in both the pos and neg directions. |
2006-10-29 05:10:07 | Tree |
[r2692]
by
bugman
Improved the docstring of the user function 'pdb.create_tensor_pdb()'. I've made it more clear that the units of the diffusion tensor are rates, not times. This is to |
2006-10-29 04:54:29 | Tree |
[r2691]
by
bugman
Fixed the incorrect value of the isotropic Diso parameter. The code for setting the diffusion tensor parameters was out of date (compared to the spheroidal and |
2006-10-29 04:17:35 | Tree |
[r2690]
by
bugman
Modified and improved the comments about the uniform vector distribution. The terms longitudinal and latitudinal have been added. |
2006-10-29 04:14:09 | Tree |
[r2689]
by
bugman
Fixed the transposed spheroidal rotation matrix. The spheroidal rotation matrix returned from the data structure 'self.relax.data.diff[run].rotation' |
2006-10-29 03:13:38 | Tree |