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VoidsPenaltyVoxelGrid.hh File Reference

A 3D boolean array used for identifying core voxels in the VoidsPenaltyEnergy. More...

#include <core/pack/guidance_scoreterms/voids_penalty_energy/VoidsPenaltyVoxelGrid.fwd.hh>
#include <core/pack/guidance_scoreterms/voids_penalty_energy/VoidsPenaltyVoxelGridTests.fwd.hh>
#include <utility/pointer/owning_ptr.hh>
#include <utility/VirtualBase.hh>
#include <utility/vector1.hh>
#include <utility/fixedsizearray1.hh>
#include <numeric/xyzVector.hh>
#include <numeric/MathNTensor.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/pack/rotamer_set/RotamerSets.fwd.hh>
#include <core/conformation/symmetry/SymmetryInfo.fwd.hh>
#include <core/conformation/symmetry/SymmetricConformation.fwd.hh>

Classes

class  core::pack::guidance_scoreterms::voids_penalty_energy::VoidsPenaltyVoxelGrid
 A 3D boolean array used for identifying core voxels in the VoidsPenaltyEnergy. More...
 

Namespaces

 core
 A class for reading in the atom type properties.
 
 core::pack
 
 core::pack::guidance_scoreterms
 
 core::pack::guidance_scoreterms::voids_penalty_energy
 

Detailed Description

A 3D boolean array used for identifying core voxels in the VoidsPenaltyEnergy.

The order of operations for using this are:

  1. Create an instance.
  2. Set voxel size and padding (set_voxel_size_and_padding()), plus cone parameters (set_cone_parameters()).
  3. Initialize from a pose (set_up_voxel_grid_and_compute_burial()).
  4. Optionally, prune voxels for positions that are not packable by calling prune_voxels_for_fixed_residues().
  5. Pass in a residue set and compute volumes of buried rotamers (compute_volumes_of_buried_rotamers()).
  6. The total_buried_volume() and reachable_buried_volume() functions have been computed and can be called at this point.
  7. It should be safe to call step 4 again without calling reset() or repeating step 3.
    Author
    Vikram K. Mulligan (vmull.nosp@m.ig@u.nosp@m.w.edu)