On Dec 19, 2011, at 2:54 PM, David Lonie wrote: > this the one you mean? I can replace the current weighted search in > the forcefield extension with that. Are the different fitness options > already incorporated into OB, or can it take a user supplied fitness > function callback? I can add some of these in if there's time.
There are different fitness options already incorporated, and it can take a user-supplied fitness (e.g., in OB trunk, it offers an energy minimization option more like the weighted search). Take a look at src/ops/conformer.cpp for examples. > Check out the RotateSelection extension example > (libavogadro/examples/thirdPartyExtensions/04-RotateSelection), I > think it should be able to do dihedral scans without too much trouble, > you might be able to modify that for a quick version. My game-plan would allow for scans of multiple dihedrals systematically -- but you would pick the dihedrals to scan, rather than the automatic global systematic search. -Geoff ------------------------------------------------------------------------------ Write once. Port to many. Get the SDK and tools to simplify cross-platform app development. Create new or port existing apps to sell to consumers worldwide. Explore the Intel AppUpSM program developer opportunity. appdeveloper.intel.com/join http://p.sf.net/sfu/intel-appdev _______________________________________________ Avogadro-Discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
