It does! Thank you very much; I don't know how I missed that command. > Hi John, > > Does the 'torsion' command work? > > Cheers, > Doug > > > Quoting johnbax...@cs.unm.edu on Thu, 20 Nov 2014 01:06:04 -0700: > >> 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 >> >> > > > > > _____________________________________________________ > Dr. Douglas R. Houston > Lecturer > Institute of Structural and Molecular Biology > Room 3.23, Michael Swann Building > King's Buildings > University of Edinburgh > Edinburgh, EH9 3JR, UK > Tel. 0131 650 7358 > http://tinyurl.com/douglasrhouston > > -- > The University of Edinburgh is a charitable body, registered in > Scotland, with registration number SC005336. > > > > ------------------------------------------------------------------------------ > 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 >
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