Hello, PyMOL users! I am trying to figure out within the Python interface how to rotate the parts of a molecule on one side of a bond about that bond's axis, given only the two atoms defining the bond and a angle to rotate by (that is, without requiring me to specify four atoms and a final dihedral angle value as required by set_dihedral). While I understand the "rotate" function, I can't figure out how, in the Python interface, to select the atoms on one side of a bond given the bond's two defining atoms.
I've looked through the PyMOL C++ code, and it appears that this functionality is provided by the layer3/Selector.cpp function "SelectorSubdivide" when its "bondMode" flag set to true and given two atoms; set_dihedral's C++ implementation seems to use this functionality to select the atoms it will rotate. I tried to look through the rest of the source to see if this selection behavior was somehow exposed to the Python interface, but as best as I could tell it doesn't seem to be. If anyone can work out a good way from the Python interface to select the atoms of a molecule on one side of a bond, or if there is a Python-accessible function that acts similar to set_dihedral but rotates about any bond by a given angular change without requiring a bonded sequence of four atoms to define an arbitrary dihedral plane (and an otherwise unnecessary call to get_dihedral to to calculate the change needed to know what angle I would need to give set_dihedral), I would be very appreciative. Thank you very much for your time! -John ------------------------------------------------------------------------------ Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server from Actuate! Instantly Supercharge Your Business Reports and Dashboards with Interactivity, Sharing, Native Excel Exports, App Integration & more Get technology previously reserved for billion-dollar corporations, FREE http://pubads.g.doubleclick.net/gampad/clk?id=157005751&iu=/4140/ostg.clktrk _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
