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Classes | Macros | Functions | Variables
cryst_design.cc File Reference

@Author Frank Dimaio More...

#include <protocols/cryst/spacegroup.hh>
#include <protocols/cryst/refinable_lattice.hh>
#include <apps/pilot/frank/cryst_reporters.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/conformation/Residue.hh>
#include <core/conformation/ResidueFactory.hh>
#include <core/conformation/Conformation.hh>
#include <core/conformation/symmetry/SymmetricConformation.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/io/Remarks.hh>
#include <core/io/CrystInfo.hh>
#include <core/id/AtomID.hh>
#include <core/import_pose/import_pose.hh>
#include <devel/init.hh>
#include <core/types.hh>
#include <core/pack/task/ResfileReader.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/scoring/dssp/Dssp.hh>
#include <core/scoring/EnergyGraph.hh>
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <core/scoring/constraints/ResidueTypeConstraint.hh>
#include <protocols/jd2/JobDistributor.hh>
#include <protocols/jd2/JobDistributorFactory.hh>
#include <protocols/jd2/util.hh>
#include <protocols/jd2/SilentFileJobOutputter.hh>
#include <protocols/viewer/viewers.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/moves/MoverContainer.hh>
#include <protocols/minimization_packing/PackRotamersMover.hh>
#include <protocols/minimization_packing/symmetry/SymPackRotamersMover.hh>
#include <protocols/cryst/cryst_rms.hh>
#include <protocols/relax/FastRelax.hh>
#include <protocols/cryst/util.hh>
#include <utility/vector1.hh>
#include <utility/string_util.hh>
#include <utility/file/FileName.hh>
#include <utility/file/file_sys_util.hh>
#include <numeric/random/random.hh>
#include <numeric/fourier/FFT.hh>
#include <numeric/xyzMatrix.hh>
#include <numeric/xyzVector.hh>
#include <numeric/xyz.functions.hh>
#include <numeric/UniformRotationSampler.hh>
#include <numeric/random/random_permutation.hh>
#include <ObjexxFCL/FArray2D.hh>
#include <ObjexxFCL/FArray3D.hh>
#include <utility/excn/Exceptions.hh>
#include <basic/Tracer.hh>
#include <basic/options/option.hh>
#include <basic/options/option_macros.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/packing.OptionKeys.gen.hh>
#include <basic/options/keys/symmetry.OptionKeys.gen.hh>
#include <fstream>
#include <cmath>
#include <string>
#include <queue>
#include <core/optimization/MinimizerOptions.hh>
#include <core/optimization/symmetry/SymAtomTreeMinimizer.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/task/ResidueLevelTask.hh>

Classes

struct  SpacegroupHit
 
struct  InterfaceHit
 
class  InterfaceHitComparitor
 
class  InterfaceHitDatabase
 
class  CrystDesign
 
class  CrystRelax
 
class  CrystCluster
 
class  CrystFFTDock
 

Macros

#define DEG2RAD   0.0174532925199433
 
#define RAD2DEG   57.295779513082323
 

Functions

double sign (double x)
 
double norm4 (double a, double b, double c, double d)
 
void adjust_ref_weights (core::scoring::ScoreFunction &scorefxn)
 
template<class S >
core::Real interp_linear (ObjexxFCL::FArray3D< S > const &data, numeric::xyzVector< core::Real > const &idxX)
 
void euler2rot (core::Real a, core::Real b, core::Real g, numeric::xyzMatrix< Real > &R)
 
numeric::xyzVector< Realcenter_pose_at_origin (Pose &pose)
 
void add_crystinfo_to_pose (Pose &pose, Spacegroup const &sg)
 
void * my_main (void *)
 
int main (int argc, char *argv[])
 

Variables

static basic::Tracer TR ("cryst.design")
 

Detailed Description

@Author Frank Dimaio

Macro Definition Documentation

◆ DEG2RAD

#define DEG2RAD   0.0174532925199433

◆ RAD2DEG

#define RAD2DEG   57.295779513082323

Function Documentation

◆ add_crystinfo_to_pose()

void add_crystinfo_to_pose ( Pose pose,
Spacegroup const &  sg 
)

◆ adjust_ref_weights()

void adjust_ref_weights ( core::scoring::ScoreFunction &  scorefxn)

◆ center_pose_at_origin()

numeric::xyzVector<Real> center_pose_at_origin ( Pose pose)

◆ euler2rot()

void euler2rot ( core::Real  a,
core::Real  b,
core::Real  g,
numeric::xyzMatrix< Real > &  R 
)

◆ interp_linear()

template<class S >
core::Real interp_linear ( ObjexxFCL::FArray3D< S > const &  data,
numeric::xyzVector< core::Real > const &  idxX 
)

backward interpolation (unrotated->rotated) used to generate grids

References data, test.T009_Exceptions::e, enumerate_junctions::int, and pyrosetta.distributed.cluster.converters::S.

Referenced by CrystFFTDock::resample_maps_and_get_self().

◆ main()

int main ( int  argc,
char *  argv[] 
)

◆ my_main()

void* my_main ( void *  )

◆ norm4()

double norm4 ( double  a,
double  b,
double  c,
double  d 
)
inline

◆ sign()

double sign ( double  x)
inline

References x.

Referenced by detail::write_float().

Variable Documentation

◆ TR

basic::Tracer TR("cryst.design") ( "cryst.design"  )
static