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Rosetta
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This pilot app inserts a spin-label residue at a specified position and tests all rotamers for this spin-label. Those romaters which remain after the bump filter (with or without allowing packing of neighboring residues) are written out as SDF files. Finally, the native residue is replaced by the spin-label residue and the mutated pose is written out as a PDB file. More...
#include <devel/init.hh>#include <core/pack/rotamers/SingleResidueRotamerLibraryFactory.hh>#include <core/pack/rotamers/SingleResidueRotamerLibrary.fwd.hh>#include <core/pack/rotamers/SingleLigandRotamerLibrary.hh>#include <core/types.hh>#include <core/chemical/ChemicalManager.hh>#include <core/chemical/ResidueTypeSet.hh>#include <core/chemical/ResidueType.hh>#include <core/conformation/Residue.hh>#include <core/pose/Pose.hh>#include <core/import_pose/import_pose.hh>#include <core/pack/task/PackerTask.hh>#include <core/pack/task/ResidueLevelTask.hh>#include <core/pack/task/TaskFactory.hh>#include <core/pack/packer_neighbors.hh>#include <core/pack/pack_rotamers.hh>#include <core/pack/rotamer_set/RotamerSet.hh>#include <core/pack/rotamer_set/RotamerSets.hh>#include <core/pack/interaction_graph/InteractionGraphFactory.hh>#include <core/pack/interaction_graph/AnnealableGraphBase.fwd.hh>#include <core/pack/palette/CustomBaseTypePackerPalette.hh>#include <core/scoring/ScoreFunction.hh>#include <core/scoring/ScoreFunctionFactory.hh>#include <core/chemical/sdf/mol_writer.hh>#include <utility/excn/Exceptions.hh>#include <utility/string_util.hh>#include <utility/vector1.hh>#include <utility/vector0.hh>#include <utility/graph/Graph.fwd.hh>#include <basic/options/option.hh>#include <basic/options/keys/in.OptionKeys.gen.hh>#include <basic/options/option_macros.hh>#include <ObjexxFCL/FArray1D.hh>#include <iostream>#include <string>#include <iomanip>Functions | |
| int | main (int argc, char **argv) |
This pilot app inserts a spin-label residue at a specified position and tests all rotamers for this spin-label. Those romaters which remain after the bump filter (with or without allowing packing of neighboring residues) are written out as SDF files. Finally, the native residue is replaced by the spin-label residue and the mutated pose is written out as a PDB file.
last Modified: 08/18/16
| int main | ( | int | argc, |
| char ** | argv | ||
| ) |
References argv, basic::options::OptionKeys::chemical::chemical, convert(), utility::io::oc::cout, test.T009_Exceptions::e, detail::fill(), create_a3b_hbs::i, create_a3b_hbs::ii, basic::init(), create_a3b_hbs::j, create_a3b_hbs::k, NEW_OPT, OPT, basic::options::option, bin_torsions::output, output_filename, vancomycin::pack2, beta_nonlocal::pose, pyrosetta.distributed.io::pose_from_file, basic::options::OptionKeys::casp::repack, basic::options::OptionKeys::in::file::residue_type_set, runtime_assert_string_msg, basic::options::OptionKeys::in::file::s, basic::options::OptionKeys::frags::scoring::scoring, test.T120_core::sfxn, utility::strip(), vancomycin::task, numeric::interpolation::to_string(), and utility_exit_with_message.
1.9.1