Rosetta  2020.37
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Functions | Variables
minimize_ppi.cc File Reference
#include <devel/init.hh>
#include <core/io/pdb/pdb_writer.hh>
#include <core/pose/Pose.hh>
#include <basic/MetricValue.hh>
#include <basic/options/util.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/relax.OptionKeys.gen.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/docking.OptionKeys.gen.hh>
#include <basic/options/option_macros.hh>
#include <basic/options/after_opts.hh>
#include <utility/excn/Exceptions.hh>
#include <protocols/simple_moves/ScoreMover.hh>
#include <core/pose/metrics/CalculatorFactory.hh>
#include <core/pose/metrics/simple_calculators/SasaCalculatorLegacy.hh>
#include <protocols/simple_pose_metric_calculators/NumberHBondsCalculator.hh>
#include <protocols/pose_metric_calculators/PackstatCalculator.hh>
#include <protocols/simple_pose_metric_calculators/BuriedUnsatisfiedPolarsCalculator.hh>
#include <core/scoring/constraints/ConstraintSet.hh>
#include <protocols/rigid/RigidBodyMover.hh>
#include <protocols/rigid/RB_geometry.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/conformation/ResidueFactory.hh>
#include <core/conformation/Residue.hh>
#include <core/kinematics/FoldTree.hh>
#include <core/scoring/func/HarmonicFunc.hh>
#include <core/optimization/MinimizerOptions.hh>
#include <core/optimization/AtomTreeMinimizer.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/pack_rotamers.hh>
#include <protocols/simple_moves/SuperimposeMover.hh>
#include <utility/vector1.hh>
#include <utility/io/ozstream.hh>
#include <iostream>
#include <iomanip>
#include <fstream>
#include <ostream>
#include <string>
#include <sstream>
#include <cmath>
#include <map>
#include <core/import_pose/import_pose.hh>
#include <core/kinematics/MoveMap.hh>
#include <core/scoring/constraints/CoordinateConstraint.hh>
#include <core/pose/PDBInfo.hh>
#include <core/pose/util.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/EnergyGraph.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreType.hh>
#include <core/scoring/rms_util.hh>
#include <core/scoring/rms_util.tmpl.hh>
#include <core/scoring/constraints/util.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/id/AtomID.hh>
#include <core/id/AtomID_Map.hh>

Functions

void define_interface (core::pose::Pose &ref_pose)
 
bool is_interface_heavyatom (core::pose::Pose const &pose, core::pose::Pose const &, core::Size resno, core::Size atomno)
 
Real calpha_pdb_superimpose_pose (pose::Pose &mod_pose, pose::Pose const &ref_pose)
 
Real interface_rmsd (pose::Pose &mod_pose, pose::Pose const &ref_pose)
 
Real ligand_rmsd (pose::Pose const &pose1, pose::Pose const &pose2)
 
int main (int argc, char *argv[])
 

Variables

static basic::Tracer TR ("apps.pilot.minimize_ppi")
 
std::set< std::string > interface
 
core::Size lig_res_num
 

Function Documentation

Real calpha_pdb_superimpose_pose ( pose::Pose mod_pose,
pose::Pose const &  ref_pose 
)

References test.T200_Scoring::ii.

Referenced by main().

void define_interface ( core::pose::Pose ref_pose)
Real interface_rmsd ( pose::Pose mod_pose,
pose::Pose const &  ref_pose 
)
bool is_interface_heavyatom ( core::pose::Pose const &  pose,
core::pose::Pose const &  ,
core::Size  resno,
core::Size  atomno 
)

References interface.

Referenced by interface_rmsd().

Real ligand_rmsd ( pose::Pose const &  pose1,
pose::Pose const &  pose2 
)
int main ( int  argc,
char *  argv[] 
)

Variable Documentation

std::set<std::string> interface

Referenced by is_interface_heavyatom().

core::Size lig_res_num

Referenced by main().

basic::Tracer TR("apps.pilot.minimize_ppi")
static

Referenced by define_interface(), and main().