Rosetta  2019.47
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Functions | Variables
minimize_with_cst.cc File Reference
#include <core/types.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/chemical/AA.hh>
#include <core/conformation/Residue.hh>
#include <core/chemical/ResidueTypeSet.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/kinematics/MoveMap.hh>
#include <core/optimization/AtomTreeMinimizer.hh>
#include <core/optimization/MinimizerOptions.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/import_pose/import_pose.hh>
#include <basic/options/util.hh>
#include <basic/options/keys/OptionKeys.hh>
#include <devel/init.hh>
#include <numeric/xyzVector.hh>
#include <fstream>
#include <iostream>
#include <sstream>
#include <utility/io/izstream.hh>
#include <utility/excn/Exceptions.hh>
#include <cstdlib>
#include <string>
#include <core/chemical/ResidueTypeSet.fwd.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/func/HarmonicFunc.hh>
#include <core/scoring/func/Func.hh>
#include <core/id/AtomID.hh>
#include <core/id/DOF_ID.hh>
#include <core/kinematics/Jump.hh>
#include <core/pose/Pose.fwd.hh>
#include <basic/options/option.hh>
#include <core/io/silent/SilentFileData.hh>
#include <core/io/silent/SilentFileOptions.hh>
#include <core/io/silent/silent.fwd.hh>
#include <core/io/silent/BinarySilentStruct.hh>
#include <utility/file/FileName.hh>
#include <utility/file/file_sys_util.hh>
#include <utility/vector1.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/ddg.OptionKeys.gen.hh>
#include <basic/options/keys/score.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/constraints.OptionKeys.gen.hh>
#include <basic/Tracer.hh>
#include <sys/stat.h>
#include <utility/vector0.hh>

Functions

ScoreFunction & reduce_fa_rep (float fraction_fa_rep, ScoreFunction &s)
 
void setup_ca_constraints (pose::Pose &pose, ScoreFunction &s, float const CA_cutoff, float const cst_tol)
 
void minimize_with_constraints (pose::Pose &p, ScoreFunction &s, std::string const &output_tag)
 
void optimize_pose (pose::Pose &pose, ScoreFunctionOP scorefxn, std::string const &output_tag)
 
bool already_minimized (std::string query, utility::vector1< std::string > check)
 
int main (int argc, char *argv[])
 

Variables

static basic::Tracer TR ("apps.public.ddg.minimize_with_cst")
 

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

bool already_minimized ( std::string  query,
utility::vector1< std::string >  check 
)

Referenced by main().

int main ( int  argc,
char *  argv[] 
)
void minimize_with_constraints ( pose::Pose p,
ScoreFunction &  s,
std::string const &  output_tag 
)
void optimize_pose ( pose::Pose pose,
ScoreFunctionOP  scorefxn,
std::string const &  output_tag 
)
ScoreFunction& reduce_fa_rep ( float  fraction_fa_rep,
ScoreFunction &  s 
)
void setup_ca_constraints ( pose::Pose pose,
ScoreFunction &  s,
float const  CA_cutoff,
float const  cst_tol 
)

Variable Documentation

basic::Tracer TR("apps.public.ddg.minimize_with_cst")
static