Hi Matthias, yes that's all possible! Volumes can be carved around selections, no matter where the map comes from (mtz, map.ccp4, ...). In Incentive PyMOL 1.7, you can load mtz maps with the "load" or "load_mtz" commands, so just do:
PyMOL> load some.pdb PyMOL> load some.mtz PyMOL> volume abc, some.2fofc, 0, organic, 4., 1, 4. This will create a volume "abc" carved around an organic ligand at a 4 Angstrom radius. Use the volume panel to adjust colors and transparency (volume scripting is coming in PyMOL 1.8). Map symmetry expansion is done based on the symmetry information of the molecule, or (new in 1.7) the map. PyMOL 1.7 reads the space group from mtz and ccp4 maps. Not all map formats have space group information, if it's missing, use set_symmetry or symmetry_copy. MTZ loading uses a proprietary Schrödinger library, so it will not make it into the open-source version. But all the volume stuff is in open-source. Unfortunately for AxPyMOL, it uses ActiveX technology, which to our knowledge is not available on OSX. If you know otherwise, we'd be happy to find a solution. Cheers, Thomas On 21 Jan 2014, at 06:53, Matthias Haffke <matze_haf...@hotmail.com> wrote: > Nice to see how PyMOL advances over time - great job! > > Quite some time ago I posted to the list asking if it would be possible to > limit a volume (mesh, etc.) generated from a .mtz file around a selection > (residues, atoms, etc.). As far as I remember it was not possible and I had > to go "the old" way be generating a .map.ccp4 via FFT (in the CCP4 package) > to use "isomesh" to do the job. > > Are there any updates/plans on this feature? > > And I was wondering if there will be a AxPyMOL version for Mac OS X coming at > some point as well? > > Best, > > Matthias -- Thomas Holder PyMOL Developer Schrödinger, Inc. ------------------------------------------------------------------------------ CenturyLink Cloud: The Leader in Enterprise Cloud Services. Learn Why More Businesses Are Choosing CenturyLink Cloud For Critical Workloads, Development Environments & Everything In Between. Get a Quote or Start a Free Trial Today. http://pubads.g.doubleclick.net/gampad/clk?id=119420431&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
