docking_parallel.cc File Reference

#include <iostream>
#include <iomanip>
#include <protocols/viewer/viewers.hh>
#include <protocols/moves/Mover.fwd.hh>
#include <protocols/moves/MoverContainer.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/rigid/RigidBodyMover.hh>
#include <protocols/constraint_movers/ConstraintSetMover.hh>
#include <devel/init.hh>
#include <core/io/pdb/pdb_writer.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/pack_rotamers.hh>
#include <protocols/simple_task_operations/RestrictToInterface.hh>
#include <core/pack/task/operation/NoRepackDisulfides.hh>
#include <core/pack/task/operation/TaskOperations.hh>
#include <core/pose/Pose.hh>
#include <core/scoring/rms_util.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/TenANeighborGraph.hh>
#include <core/scoring/constraints/ConstraintSet.hh>
#include <protocols/jd2/JobDistributor.hh>
#include <utility/vector1.hh>
#include <utility/io/ozstream.hh>
#include <utility/tools/make_vector1.hh>
#include <basic/options/util.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/constraints.OptionKeys.gen.hh>
#include <basic/Tracer.hh>
#include <core/import_pose/import_pose.hh>
#include <mpi.h>
#include <utility/mpi_util.hh>
#include <protocols/docking/DockingHighResLegacy.hh>
#include <protocols/docking/metrics.hh>
#include <core/kinematics/FoldTree.hh>
#include <core/kinematics/Jump.hh>
#include <core/kinematics/AtomTree.hh>
#include <core/conformation/Conformation.hh>
#include <numeric/xyzMatrix.hh>
#include <numeric/angle.functions.hh>
#include <numeric/random/random.hh>
#include <core/id/AtomID.hh>
#include <core/id/DOF_ID.hh>
#include <core/io/silent/SilentFileData.hh>
#include <core/io/silent/ProteinSilentStruct.hh>
#include <core/io/silent/silent.fwd.hh>
#include <core/io/silent/BinarySilentStruct.hh>
#include <basic/options/option_macros.hh>

Functions
int	dump_pose_diff (core::pose::Pose const &pose, core::pose::Pose const &ref_pose, utility::vector1< double > &message)
	work/shilei/rosetta/rosetta_source/src/apps/pilot/wendao/test_bbmc.cc More...
void	change_docking_pose (core::pose::Pose &to_change_pose, utility::vector1< double > &message, int message_size)
void	run_parallel_docking ()
int	main (int argc, char *argv[])

Function Documentation

change_docking_pose()

void change_docking_pose	(	core::pose::Pose &	to_change_pose,
		utility::vector1< double > &	message,
		int	message_size
	)

References create_a3b_hbs::ii, pyrosetta.utility.array::message, PHI, numeric::rotation_matrix(), numeric::xyzMatrix< T >::rows(), basic::options::OptionKeys::frags::scoring::scoring, and numeric::xyzVector< T >::xyzVector.

Referenced by run_parallel_docking().

dump_pose_diff()

int dump_pose_diff	(	core::pose::Pose const &	pose,
		core::pose::Pose const &	ref_pose,
		utility::vector1< double > &	message
	)

work/shilei/rosetta/rosetta_source/src/apps/pilot/wendao/test_bbmc.cc

References ObjexxFCL::abs(), val2thr::atom, create_a3b_hbs::i, create_a3b_hbs::ii, create_a3b_hbs::j, pyrosetta.utility.array::message, numeric::nearest_angle_radians(), PHI, beta_nonlocal::pose, basic::options::OptionKeys::frags::scoring::scoring, and loops_kic::tol.

Referenced by run_parallel_docking().

main()

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

References argv, basic::init(), NEW_OPT, local::nstruct, basic::options::OptionKeys::rot_anl::rtmin, run_parallel_docking(), swap(), and erraser_analysis::temp.

run_parallel_docking()

void run_parallel_docking

(

)

References val2thr::atom, create_a3b_hbs::best_pose, change_docking_pose(), utility::io::oc::cout, CREATE_EXCEPTION, basic::options::OptionKeys::constraints::cst_file, basic::options::OptionKeys::constraints::cst_weight, dump_pose_diff(), create_a3b_hbs::ii, max(), detail::max_value(), basic::options::OptionKeys::in::file::native, docking::native_pose, local::nstruct, basic::options::option, beta_nonlocal::pose, pyrosetta.distributed.io::pose_from_file, numeric::random::random_range(), utility::receive_double_from_node(), utility::receive_doubles_from_node(), utility::receive_integer_from_node(), numeric::random::rg(), loops_kic::rms, basic::options::OptionKeys::rot_anl::rtmin, basic::options::OptionKeys::in::file::s, utility::send_double_to_node(), utility::send_doubles_to_node(), utility::send_integer_to_node(), sfd, subloop_histogram::size, challenge::ss, ObjexxFCL::string_of(), swap(), erraser_analysis::temp, numeric::random::uniform(), and basic::options::OptionKeys::inout::dbms::user.

Referenced by main().