gpu_cbdock.cc File Reference

#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/gpu.OptionKeys.gen.hh>
#include <basic/options/option.hh>
#include <basic/options/util.hh>
#include <basic/Tracer.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/chemical/util.hh>
#include <core/chemical/VariantType.hh>
#include <core/conformation/Residue.hh>
#include <core/conformation/ResidueFactory.hh>
#include <core/import_pose/import_pose.hh>
#include <devel/init.hh>
#include <core/io/pdb/pdb_writer.hh>
#include <core/io/silent/ScoreFileSilentStruct.hh>
#include <core/io/silent/SilentFileData.hh>
#include <core/kinematics/FoldTree.hh>
#include <core/kinematics/MoveMap.hh>
#include <core/kinematics/Stub.hh>
#include <core/pack/optimizeH.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/task/RotamerSampleOptions.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pose/annotated_sequence.hh>
#include <core/pose/Pose.hh>
#include <core/pose/util.hh>
#include <core/scoring/rms_util.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/ScoringManager.hh>
#include <core/scoring/packing/surf_vol.hh>
#include <core/util/SwitchResidueTypeSet.hh>
#include <numeric/conversions.hh>
#include <numeric/model_quality/rms.hh>
#include <numeric/random/random.hh>
#include <numeric/xyz.functions.hh>
#include <numeric/xyz.io.hh>
#include <ObjexxFCL/FArray2D.hh>
#include <ObjexxFCL/format.hh>
#include <ObjexxFCL/string.functions.hh>
#include <sstream>
#include <utility/io/izstream.hh>
#include <utility/io/ozstream.hh>
#include <apps/pilot/will/will_util.ihh>
#include <apps/pilot/will/mynamespaces.ihh>
#include <apps/pilot/will/gpu/CL.hh>
#include <apps/pilot/will/gpu/gpu_mat_vec.hh>
#include <apps/pilot/will/xyzStripeHashWithMeta.hh>

Classes
struct	xyzStripeHashWithMeta

Functions
bool	clash (xyzStripeHashWithMeta const *h, float4 const a)
uint	contacts (xyzStripeHashWithMeta const *h, float4 const a)
int	main (int argc, char *argv[])

Variables
static basic::Tracer	TR ("gpu_cbdock")

Function Documentation

clash()

bool clash ( xyzStripeHashWithMeta const *  h, float4 const  a  )

inline

References a, docking::a1, docking::a2, docking::a3, h, create_a3b_hbs::i, mad(), sqr(), xdim, ydim, and zdim.

Referenced by SwapElementsMover1::apply(), BacksideHbondFinderMover::check_for_hbonds(), Bola::clashes(), dock(), doit(), get_clash_pairs(), get_cys_rts(), get_rotset(), has_clash(), ik_arg_asp_frnt(), ik_arg_asp_side(), ik_arg_glu_frnt(), ik_arg_glu_side(), ik_his_clamp(), ik_lys_ctp_asp(), ik_lys_ctp_glu(), HBondedPairIterator::increment(), is_clash(), GlycanClashCheckMover::is_clashing(), main(), BruteFunGroupTK::place_c(), run(), run_diiron_glu(), run_hd(), run_hh(), run_m8(), run_tyr_his(), run_zn2his(), and show_clashes().

contacts()

uint contacts ( xyzStripeHashWithMeta const *  h, float4 const  a  )

inline

References a, docking::a1, docking::a2, docking::a3, h, create_a3b_hbs::i, mad(), sqr(), TR, kmeans_adaptive_kernel_density_bb_dependent_rotlib::u, xdim, ydim, and zdim.

Referenced by frags::contacts::centroid_distance_scale_factor(), frags::contacts::contacts(), design_test(), frags::contacts::dist_cutoffs(), get_contact_devs(), get_contact_list(), frags::contacts::min_seq_sep(), frags::contacts::neighbors(), frags::contacts::output_all(), output_single_motif(), process_for_motifs(), report_and_dump(), and frags::contacts::type().

main()

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

References argv, clash(), basic::init(), basic::options::option, kmeans_adaptive_kernel_density_bb_dependent_rotlib::p, basic::options::OptionKeys::packing::packing, pyrosetta.distributed.io::pose_from_file(), basic::options::OptionKeys::in::file::s, and utility_exit_with_message.

Variable Documentation

TR

basic::Tracer TR("gpu_cbdock") ( "gpu_cbdock"  )

static

Referenced by contacts().