Rosetta  2019.47
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ensemble_generator_score12_sidechain_ver2.cc File Reference
#include <core/types.hh>
#include <core/chemical/AA.hh>
#include <core/conformation/Residue.hh>
#include <core/conformation/ResidueMatcher.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/conformation/ResidueFactory.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/pack/pack_rotamers.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/kinematics/MoveMap.hh>
#include <core/optimization/AtomTreeMinimizer.hh>
#include <core/optimization/MinimizerOptions.hh>
#include <core/pose/Pose.hh>
#include <basic/options/util.hh>
#include <basic/options/after_opts.hh>
#include <basic/options/keys/OptionKeys.hh>
#include <devel/init.hh>
#include <core/io/pdb/pdb_writer.hh>
#include <numeric/xyzVector.hh>
#include <numeric/random/random.hh>
#include <core/pack/task/ResfileReader.hh>
#include <fstream>
#include <iostream>
#include <sstream>
#include <ios>
#include <utility/io/izstream.hh>
#include <ObjexxFCL/format.hh>
#include <cstdlib>
#include <string>
#include <basic/Tracer.hh>
#include <core/chemical/ResidueTypeSet.fwd.hh>
#include <core/scoring/sasa.hh>
#include <core/scoring/rms_util.hh>
#include <core/scoring/constraints/ConstraintIO.hh>
#include <core/scoring/constraints/ConstraintSet.hh>
#include <core/scoring/constraints/ConstraintSet.fwd.hh>
#include <core/scoring/constraints/AtomPairConstraint.hh>
#include <core/scoring/constraints/util.hh>
#include <core/scoring/func/HarmonicFunc.hh>
#include <core/scoring/constraints/BoundConstraint.hh>
#include <core/scoring/func/Func.hh>
#include <core/id/AtomID_Map.hh>
#include <core/id/AtomID.hh>
#include <core/id/DOF_ID.hh>
#include <core/kinematics/AtomTree.hh>
#include <core/kinematics/Jump.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/pose/PDBInfo.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/ddg.OptionKeys.gen.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/score.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/basic.hh>
#include <basic/database/open.hh>
#include <core/io/silent/SilentFileData.hh>
#include <core/io/silent/SilentFileOptions.hh>
#include <core/io/silent/BinarySilentStruct.hh>
#include <core/pack/rotamer_trials.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/io/silent/silent.fwd.hh>
#include <core/io/silent/ProteinSilentStruct.hh>
#include <protocols/simple_moves/BackboneMover.hh>
#include <protocols/moves/MonteCarlo.hh>
#include <protocols/moves/MoverContainer.hh>
#include <protocols/minimization_packing/RotamerTrialsMover.hh>
#include <protocols/moves/TrialMover.hh>
#include <protocols/moves/RepeatMover.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/minimization_packing/PackRotamersMover.hh>
#include <utility/file/FileName.hh>
#include <utility/vector1.hh>
#include <utility/io/ozstream.hh>
#include <utility/excn/Exceptions.hh>
#include <ctime>
#include <sys/stat.h>
#include <core/import_pose/import_pose.hh>

Functions

ScoreFunction & reduce_fa_rep (float fraction_fa_rep, ScoreFunction &s)
 
void minimize_with_constraints (pose::Pose &p, ScoreFunction &s)
 
void setup_ca_constraints (pose::Pose &pose, ScoreFunction &s, float const CA_cutoff, float const )
 
void setup_movers (simple_moves::SmallMoverOP small, simple_moves::ShearMoverOP shear, core::Real small_H_angle_max, core::Real small_E_angle_max, core::Real small_L_angle_max, core::Real shear_H_angle_max, core::Real shear_E_angle_max, core::Real shear_L_angle_max)
 
double run_mc (pose::Pose &p, ScoreFunctionOP s, core::Real temperature, int numstruct, std::string const &output_tag, bool output_pdbs)
 
void create_ensemble (pose::Pose &p, ScoreFunctionOP s, std::string const &output_tag)
 
int main (int argc, char *argv[])
 

Detailed Description

Author
Liz Kellogg ekell.nosp@m.ogg@.nosp@m.u.was.nosp@m.hing.nosp@m.ton.e.nosp@m.du

Function Documentation

void create_ensemble ( pose::Pose p,
ScoreFunctionOP  s,
std::string const &  output_tag 
)
int main ( int  argc,
char *  argv[] 
)
void minimize_with_constraints ( pose::Pose p,
ScoreFunction &  s 
)
ScoreFunction& reduce_fa_rep ( float  fraction_fa_rep,
ScoreFunction &  s 
)
double run_mc ( pose::Pose p,
ScoreFunctionOP  s,
core::Real  temperature,
int  numstruct,
std::string const &  output_tag,
bool  output_pdbs 
)
void setup_ca_constraints ( pose::Pose pose,
ScoreFunction &  s,
float const  CA_cutoff,
float  const 
)
void setup_movers ( simple_moves::SmallMoverOP  small,
simple_moves::ShearMoverOP  shear,
core::Real  small_H_angle_max,
core::Real  small_E_angle_max,
core::Real  small_L_angle_max,
core::Real  shear_H_angle_max,
core::Real  shear_E_angle_max,
core::Real  shear_L_angle_max 
)