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Typedefs | Functions | Variables
ddg_benchmark.cc File Reference
#include <core/types.hh>
#include <core/chemical/AA.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/pack/pack_rotamers.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pose/Pose.hh>
#include <basic/options/option.hh>
#include <basic/options/util.hh>
#include <devel/init.hh>
#include <core/import_pose/import_pose.hh>
#include <numeric/xyzVector.hh>
#include <numeric/random/random.hh>
#include <core/pack/task/ResfileReader.hh>
#include <utility/vector1.hh>
#include <utility/file/FileName.hh>
#include <utility/excn/Exceptions.hh>
#include <basic/Tracer.hh>
#include <ObjexxFCL/format.hh>
#include <ObjexxFCL/FArray2D.hh>
#include <cstdlib>
#include <fstream>
#include <iostream>
#include <string>
#include <sstream>
#include <cmath>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/ddg.OptionKeys.gen.hh>
#include <core/chemical/ResidueType.hh>
#include <utility/vector0.hh>

Typedefs

using ddGs = std::vector< Real >
 

Functions

std::ostream & writeYamlValue (std::ostream &S, std::string const &name, core::Real value)
 
std::ostream & writeYamlValue (std::ostream &S, std::string const &name, bool value)
 
Real sum (ddGs &scores_to_sum)
 
Real average (utility::vector1< Real > &scores_to_average)
 
Size store_energies (ObjexxFCL::FArray2D< Real > &two_d_e_arrays, scoring::ScoreFunction &s, pose::Pose &p, Size next_index, Size size_to_expect)
 
Size average_score_components (ObjexxFCL::FArray2D< Real > &scores_to_average, utility::vector1< Real > &averaged_scores)
 
Real correlation_coefficient (utility::vector1< Real > sim, utility::vector1< Real > exp)
 
void correlation (std::string ddg_out)
 
int main (int argc, char *argv[])
 

Variables

static basic::Tracer TR ("apps.pilot.yiliu.ddg")
 

Detailed Description

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

Typedef Documentation

using ddGs = std::vector<Real>

Function Documentation

Real average ( utility::vector1< Real > &  scores_to_average)

References sum().

Referenced by main().

Size average_score_components ( ObjexxFCL::FArray2D< Real > &  scores_to_average,
utility::vector1< Real > &  averaged_scores 
)
void correlation ( std::string  ddg_out)
Real correlation_coefficient ( utility::vector1< Real >  sim,
utility::vector1< Real >  exp 
)
int main ( int  argc,
char *  argv[] 
)
Size store_energies ( ObjexxFCL::FArray2D< Real > &  two_d_e_arrays,
scoring::ScoreFunction &  s,
pose::Pose p,
Size  next_index,
Size  size_to_expect 
)
Real sum ( ddGs scores_to_sum)
std::ostream& writeYamlValue ( std::ostream &  S,
std::string const &  name,
core::Real  value 
)

Referenced by correlation().

std::ostream& writeYamlValue ( std::ostream &  S,
std::string const &  name,
bool  value 
)

Variable Documentation

basic::Tracer TR("apps.pilot.yiliu.ddg")
static