Merge pull request #906 from RosettaCommons/dimaio/lattice_symmetries
Several modifications for modelling structures with 2D and 3D lattice symmetries.
Checkin implements a new rosettascripts movers for creating systems with 3D lattice symmetries:
* MakeLatticeMover name=make_lattice contact_dist=24
Make a lattice from the input PDB and CRYST1 line. Include all subunits within 'contact_dist'
There is also a mover aimed at handling 2D lattice symmetries:
* MakeLayerMover name=make_layer contact_dist=24
Make a 2D lattice from the input PDB and CRYST1 line. The CRYST1 line must correspond to one of the 17 layer groups.
There are two movers aimed at manipulating these lattice symmetries (both work with 2D & 3D):
* DockLatticeMover name=crystdock fullatom=1 trans_step=1 rot_step=2 ncycles=100 scorefxn=talaris2013
Docking within the lattice. If fullatom=1 it does fullatom docking with repacks and min steps; if fullatom=0 you need to provide a centroid energy function (e.g. score4_smooth) and it will also add lattice slide moves. trans_step and rot_step gives magnitude of perturbation; ncycles is # of steps to run.
* UpdateCrystInfo name=updatecrystinfo
Convert back to an asymm pose with a valid CRYST1 line
Finally, there are a bunch of useful helper functions in src/protocols/cryst/.
NOTE: In all cases, these movers _MUST_ be run with the flags: -in::preserve_crystinfo -optimization::new_sym_min -symmetry::symmetry_definition dummy (and probably -symmetry::detect_bonds false as well)