Commit | Date | |
---|---|---|
[r2920]
by
bugman
Changed the format of the PDB representation of the XH vector distribution. Each XH pair is being created as a proper vector with two atoms rather than all protons connecting |
2006-12-07 03:41:40 | Tree |
[r2919]
by
bugman
Added the method 'self.create_vector_dist()' to 'generic_fns/structure.py'. This function currently calculates and adds the centre of mass to the PDB file, adds the XH vectors |
2006-12-07 03:33:48 | Tree |
[r2918]
by
bugman
Started to created the 'structure.create_vector_dist()' user function. This function will, when completed, create a PDB representation of the XH bond vectors from the |
2006-12-07 03:28:24 | Tree |
[r2917]
by
bugman
Spun out the XH bond vector calculation code into its own function 'self.xh_vector()'. |
2006-12-07 03:15:12 | Tree |
2006-12-07 00:39:30 | Tree | |
2006-12-07 00:28:29 | Tree | |
[r2914]
by
bugman
Added a sample script for the creation of the PDB representation of the diffusion tensor. |
2006-12-07 00:18:22 | Tree |
2006-12-03 08:44:09 | Tree | |
2006-12-03 08:30:33 | Tree | |
2006-12-03 08:02:05 | Tree |