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DunbrackRotamer.hh File Reference
#include <core/pack/dunbrack/DunbrackRotamer.fwd.hh>
#include <core/pack/dunbrack/ChiSet.fwd.hh>
#include <core/pack/dunbrack/RotamerLibraryScratchSpace.fwd.hh>
#include <core/types.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <core/pack/task/RotamerSampleOptions.hh>
#include <numeric/random/random.fwd.hh>
#include <utility/fixedsizearray1.hh>
#include <utility/pointer/ReferenceCount.hh>
#include <utility/vector1_bool.hh>

Classes

class  core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >
 forward declaration; default precision is DunbrackReal More...
 
class  core::pack::dunbrack::DunbrackRotamer< S, P >
 forward declaration; default precision is DunbrackReal More...
 
class  core::pack::dunbrack::PackedDunbrackRotamer< S, P >
 forward declaration; default precision is DunbrackReal; More...
 
class  core::pack::dunbrack::DunbrackRotamerSampleData
 
class  core::pack::dunbrack::RotamerBuildingData
 a simple class for passing data around in virtual function calls of the rotamer creating process. Derived classes will be simple containers for interpolated rotameric data that 1) has to be available to the derived class when building rotamers and 2) cannot be stored as member data in the derived class in a thread-safe manner. Derived classes of the RotamerBuildingData can be declared on the stack, passed into the RotamericSingleResidueDunbrackLibrary::build_chi_sets function, and then in the (virtual) chisamples_for_rotamer function, the derived classes may be downcast. More...
 

Namespaces

 core
 A class for defining atom parameters, known as atom_types.
 
 core::pack
 
 core::pack::dunbrack
 

Constant Groups

 core
 A class for defining atom parameters, known as atom_types.
 
 core::pack
 
 core::pack::dunbrack
 

Functions

void core::pack::dunbrack::expand_proton_chi (pack::task::ExtraRotSample ex_samp_level, chemical::ResidueTypeCOP concrete_residue, Size proton_chi, utility::vector1< ChiSetOP > &chi_set_vector)
 Should this be here? More...
 
void core::pack::dunbrack::bicubic_interpolation (Real v00, Real d2dx200, Real d2dy200, Real d4dx2y200, Real v01, Real d2dx201, Real d2dy201, Real d4dx2y201, Real v10, Real d2dx210, Real d2dy210, Real d4dx2y210, Real v11, Real d2dx211, Real d2dy211, Real d4dx2y211, Real dxp, Real dyp, Real binwx, Real binwy, Real &val, Real &dvaldx, Real &dvaldy)
 Interpolate in a grid with the values, and second derivatives given, and simultaneously evaluate the derivative. No option for working with periodic ranges. Instead, make sure that interpolation doesn't need to span > 180 degrees. More...
 
void core::pack::dunbrack::tricubic_interpolation (Real v000, Real dvdx000, Real dvdy000, Real dvdz000, Real dvdxy000, Real dvdxz000, Real dvdyz000, Real dvdxyz000, Real v001, Real dvdx001, Real dvdy001, Real dvdz001, Real dvdxy001, Real dvdxz001, Real dvdyz001, Real dvdxyz001, Real v010, Real dvdx010, Real dvdy010, Real dvdz010, Real dvdxy010, Real dvdxz010, Real dvdyz010, Real dvdxyz010, Real v011, Real dvdx011, Real dvdy011, Real dvdz011, Real dvdxy011, Real dvdxz011, Real dvdyz011, Real dvdxyz011, Real v100, Real dvdx100, Real dvdy100, Real dvdz100, Real dvdxy100, Real dvdxz100, Real dvdyz100, Real dvdxyz100, Real v101, Real dvdx101, Real dvdy101, Real dvdz101, Real dvdxy101, Real dvdxz101, Real dvdyz101, Real dvdxyz101, Real v110, Real dvdx110, Real dvdy110, Real dvdz110, Real dvdxy110, Real dvdxz110, Real dvdyz110, Real dvdxyz110, Real v111, Real dvdx111, Real dvdy111, Real dvdz111, Real dvdxy111, Real dvdxz111, Real dvdyz111, Real dvdxyz111, Real dxp, Real dyp, Real dzp, Real binwx, Real binwy, Real binwz, Real &val, Real &dvaldx, Real &dvaldy, Real &dvaldz)
 
void core::pack::dunbrack::interpolate_rotamers (DunbrackRotamer< FOUR > const &rot00, DunbrackRotamer< FOUR > const &rot10, DunbrackRotamer< FOUR > const &rot01, DunbrackRotamer< FOUR > const &rot11, Real phi_err, Real psi_err, Real binrange, Size nchi_aa, DunbrackRotamer< FOUR, Real > &interpolated_rotamer)
 
template<Size S>
DunbrackRotamer< S, Realcore::pack::dunbrack::increase_rotamer_precision (DunbrackRotamer< S, DunbrackReal > const &original_rotamer)