Bindings for protocols::qsar::scoring_grid namespace

Classes
		builtins.object ChargeAtom GridBase ConstantScoreBase LigandPropertyScore SingleGrid AtrGrid ChargeGrid ClassicGrid HbaGrid HbdGrid RepGrid ShapeGrid SolvationGrid VdwGrid SolvationMetaGrid GridCreator AtrGridCreator ChargeGridCreator ClassicGridCreator HbaGridCreator HbdGridCreator LigandPropertyScoreCreator RepGridCreator ShapeGridCreator SolvationGridCreator SolvationMetaGridCreator VdwGridCreator GridManager ScoreNormalization AllAtomNormalization ChiAngleNormalization HeavyAtomNormalization MolecularWeightNormalization rosetta.protocols.jd2.parser.DataLoader(builtins.object) ScoringGridLoader rosetta.protocols.jd2.parser.DataLoaderCreator(builtins.object) ScoringGridLoaderCreator rosetta.protocols.moves.Mover(builtins.object) GridInitMover rosetta.protocols.moves.MoverCreator(builtins.object) GridInitMoverCreator rosetta.utility.SingletonBase_protocols_qsar_scoring_grid_GridFactory_t(builtins.object) GridFactory   class AllAtomNormalization(ScoreNormalization)       Method resolution order: AllAtomNormalization ScoreNormalization builtins.object Methods defined here: __call__(...) from builtins.PyCapsule __call__(*args, **kwargs) Overloaded function.   1. __call__(self : rosetta.protocols.qsar.scoring_grid.AllAtomNormalization, input_score : float, residues : rosetta.utility.vector1_std_shared_ptr_const_core_conformation_Residue_t) -> float   2. __call__(self : rosetta.protocols.qsar.scoring_grid.AllAtomNormalization, input_score : float, residue : rosetta.core.conformation.Residue) -> float __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.AllAtomNormalization,  : rosetta.protocols.qsar.scoring_grid.AllAtomNormalization) -> rosetta.protocols.qsar.scoring_grid.AllAtomNormalization get_name(...) from builtins.PyCapsule get_name(rosetta.protocols.qsar.scoring_grid.AllAtomNormalization) -> str   class AtrGrid(SingleGrid)       Method resolution order: AtrGrid SingleGrid GridBase builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(handle) -> NoneType   2. __init__(handle, rosetta.protocols.qsar.scoring_grid.AtrGrid) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.AtrGrid,  : rosetta.protocols.qsar.scoring_grid.AtrGrid) -> rosetta.protocols.qsar.scoring_grid.AtrGrid deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.AtrGrid, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize a json_spirit object to a SingleGrid parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.AtrGrid, tag : rosetta.utility.tag.Tag) -> NoneType refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.AtrGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_id_to_exclude : int) -> NoneType   2. refresh(self : rosetta.protocols.qsar.scoring_grid.AtrGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t) -> NoneType   3. refresh(self : rosetta.protocols.qsar.scoring_grid.AtrGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_ids_to_exclude : rosetta.utility.vector1_unsigned_long) -> NoneType serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.AtrGrid) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   serialize the SingleGrid to a json_spirit object Methods inherited from SingleGrid: atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid diffuse_ring(...) from builtins.PyCapsule diffuse_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, width : float, magnitude : float) -> NoneType dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, prefix : str) -> NoneType fill_with_value(...) from builtins.PyCapsule fill_with_value(self : rosetta.protocols.qsar.scoring_grid.SingleGrid,  : float) -> NoneType   the entire grid with some value get_center(...) from builtins.PyCapsule get_center(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_double_t   get the center of the grid get_chain(...) from builtins.PyCapsule get_chain(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   get the chain around which the grid is calculated get_dimensions(...) from builtins.PyCapsule get_dimensions(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_unsigned_long_t   get dimensions of the grid get_grid(...) from builtins.PyCapsule get_grid(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.core.grid.CartGrid_double_t   return a constant reference to the grid get_max_value(...) from builtins.PyCapsule get_max_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the minimum score value in the grid get_min_value(...) from builtins.PyCapsule get_min_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the max score value in the grid get_pdb_coords(...) from builtins.PyCapsule get_pdb_coords(*args, **kwargs) Overloaded function.   1. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : int, y : int, z : int) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates   2. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, gridpt : rosetta.numeric.xyzVector_int_t) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates get_point(...) from builtins.PyCapsule get_point(*args, **kwargs) Overloaded function.   1. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : float, y : float, z : float) -> float   get the value of a single point in the grid based on pdb coordinates   2. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t) -> float   get the value of a single point in the grid based on pdb coordinates get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   return the grids type grid_to_kin(...) from builtins.PyCapsule grid_to_kin(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, out : rosetta.utility.io.ozstream, min_val : float, max_val : float, stride : int) -> NoneType initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t, width : float, resolution : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue) -> bool   check to see if residue is in grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue) -> bool   check to see if residue is in grid score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of a residue using the current grid set_center(...) from builtins.PyCapsule set_center(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t) -> NoneType   set the center of the grid set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, chain : str) -> NoneType   set the chain around which to calculate the grid set_distance_sphere_for_atom(...) from builtins.PyCapsule set_distance_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, atom_shell : float, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_point(...) from builtins.PyCapsule set_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, value : float) -> NoneType set_ring(...) from builtins.PyCapsule set_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, inner_radius : float, outer_radius : float, value : float) -> NoneType set_score_sphere_for_atom(...) from builtins.PyCapsule set_score_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, lj_spline : rosetta.numeric.interpolation.spline.Interpolator, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_sphere(...) from builtins.PyCapsule set_sphere(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, value : float) -> NoneType set_type(...) from builtins.PyCapsule set_type(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, type : str) -> NoneType   set the grid type   class AtrGridCreator(GridCreator)       Method resolution order: AtrGridCreator GridCreator builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.AtrGridCreator,  : rosetta.protocols.qsar.scoring_grid.AtrGridCreator) -> rosetta.protocols.qsar.scoring_grid.AtrGridCreator create_grid(...) from builtins.PyCapsule create_grid(*args, **kwargs) Overloaded function.   1. create_grid(self : rosetta.protocols.qsar.scoring_grid.AtrGridCreator, tag : rosetta.utility.tag.Tag) -> rosetta.protocols.qsar.scoring_grid.GridBase   2. create_grid(rosetta.protocols.qsar.scoring_grid.AtrGridCreator) -> rosetta.protocols.qsar.scoring_grid.GridBase grid_name(...) from builtins.PyCapsule grid_name() -> str keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.AtrGridCreator) -> str   class ChargeAtom(builtins.object)     a very light representation of an atom that is just a charge and a cartesian space position     Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(self : rosetta.protocols.qsar.scoring_grid.ChargeAtom, in_xyz : rosetta.numeric.xyzVector_double_t, in_charge : float, nc : int) -> NoneType   2. __init__(rosetta.protocols.qsar.scoring_grid.ChargeAtom) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.ChargeAtom, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.ChargeAtom) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t Data descriptors defined here: charge neighbor_count xyz   class ChargeGrid(SingleGrid)       Method resolution order: ChargeGrid SingleGrid GridBase builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(handle) -> NoneType   2. __init__(self : handle, charge : float) -> NoneType   3. __init__(handle, rosetta.protocols.qsar.scoring_grid.ChargeGrid) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.ChargeGrid,  : rosetta.protocols.qsar.scoring_grid.ChargeGrid) -> rosetta.protocols.qsar.scoring_grid.ChargeGrid atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.ChargeGrid, residue : rosetta.core.conformation.UltraLightResidue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.ChargeGrid, residue : rosetta.core.conformation.Residue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.ChargeGrid, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize a json_spirit object to a SingleGrid parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.ChargeGrid, tag : rosetta.utility.tag.Tag) -> NoneType refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.ChargeGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_id_to_exclude : int) -> NoneType   2. refresh(self : rosetta.protocols.qsar.scoring_grid.ChargeGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t) -> NoneType   3. refresh(self : rosetta.protocols.qsar.scoring_grid.ChargeGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_ids_to_exclude : rosetta.utility.vector1_unsigned_long) -> NoneType score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.ChargeGrid, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.ChargeGrid, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.ChargeGrid) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   serialize the SingleGrid to a json_spirit object Methods inherited from SingleGrid: diffuse_ring(...) from builtins.PyCapsule diffuse_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, width : float, magnitude : float) -> NoneType dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, prefix : str) -> NoneType fill_with_value(...) from builtins.PyCapsule fill_with_value(self : rosetta.protocols.qsar.scoring_grid.SingleGrid,  : float) -> NoneType   the entire grid with some value get_center(...) from builtins.PyCapsule get_center(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_double_t   get the center of the grid get_chain(...) from builtins.PyCapsule get_chain(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   get the chain around which the grid is calculated get_dimensions(...) from builtins.PyCapsule get_dimensions(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_unsigned_long_t   get dimensions of the grid get_grid(...) from builtins.PyCapsule get_grid(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.core.grid.CartGrid_double_t   return a constant reference to the grid get_max_value(...) from builtins.PyCapsule get_max_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the minimum score value in the grid get_min_value(...) from builtins.PyCapsule get_min_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the max score value in the grid get_pdb_coords(...) from builtins.PyCapsule get_pdb_coords(*args, **kwargs) Overloaded function.   1. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : int, y : int, z : int) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates   2. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, gridpt : rosetta.numeric.xyzVector_int_t) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates get_point(...) from builtins.PyCapsule get_point(*args, **kwargs) Overloaded function.   1. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : float, y : float, z : float) -> float   get the value of a single point in the grid based on pdb coordinates   2. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t) -> float   get the value of a single point in the grid based on pdb coordinates get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   return the grids type grid_to_kin(...) from builtins.PyCapsule grid_to_kin(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, out : rosetta.utility.io.ozstream, min_val : float, max_val : float, stride : int) -> NoneType initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t, width : float, resolution : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue) -> bool   check to see if residue is in grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue) -> bool   check to see if residue is in grid set_center(...) from builtins.PyCapsule set_center(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t) -> NoneType   set the center of the grid set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, chain : str) -> NoneType   set the chain around which to calculate the grid set_distance_sphere_for_atom(...) from builtins.PyCapsule set_distance_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, atom_shell : float, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_point(...) from builtins.PyCapsule set_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, value : float) -> NoneType set_ring(...) from builtins.PyCapsule set_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, inner_radius : float, outer_radius : float, value : float) -> NoneType set_score_sphere_for_atom(...) from builtins.PyCapsule set_score_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, lj_spline : rosetta.numeric.interpolation.spline.Interpolator, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_sphere(...) from builtins.PyCapsule set_sphere(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, value : float) -> NoneType set_type(...) from builtins.PyCapsule set_type(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, type : str) -> NoneType   set the grid type   class ChargeGridCreator(GridCreator)       Method resolution order: ChargeGridCreator GridCreator builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.ChargeGridCreator,  : rosetta.protocols.qsar.scoring_grid.ChargeGridCreator) -> rosetta.protocols.qsar.scoring_grid.ChargeGridCreator create_grid(...) from builtins.PyCapsule create_grid(*args, **kwargs) Overloaded function.   1. create_grid(self : rosetta.protocols.qsar.scoring_grid.ChargeGridCreator, tag : rosetta.utility.tag.Tag) -> rosetta.protocols.qsar.scoring_grid.GridBase   2. create_grid(rosetta.protocols.qsar.scoring_grid.ChargeGridCreator) -> rosetta.protocols.qsar.scoring_grid.GridBase grid_name(...) from builtins.PyCapsule grid_name() -> str keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.ChargeGridCreator) -> str   class ChiAngleNormalization(ScoreNormalization)       Method resolution order: ChiAngleNormalization ScoreNormalization builtins.object Methods defined here: __call__(...) from builtins.PyCapsule __call__(*args, **kwargs) Overloaded function.   1. __call__(self : rosetta.protocols.qsar.scoring_grid.ChiAngleNormalization, input_score : float, residues : rosetta.utility.vector1_std_shared_ptr_const_core_conformation_Residue_t) -> float   2. __call__(self : rosetta.protocols.qsar.scoring_grid.ChiAngleNormalization, input_score : float, residue : rosetta.core.conformation.Residue) -> float __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.ChiAngleNormalization,  : rosetta.protocols.qsar.scoring_grid.ChiAngleNormalization) -> rosetta.protocols.qsar.scoring_grid.ChiAngleNormalization get_name(...) from builtins.PyCapsule get_name(rosetta.protocols.qsar.scoring_grid.ChiAngleNormalization) -> str   class ClassicGrid(SingleGrid)       Method resolution order: ClassicGrid SingleGrid GridBase builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(handle) -> NoneType   2. __init__(handle, rosetta.protocols.qsar.scoring_grid.ClassicGrid) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.ClassicGrid,  : rosetta.protocols.qsar.scoring_grid.ClassicGrid) -> rosetta.protocols.qsar.scoring_grid.ClassicGrid deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.ClassicGrid, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize a json_spirit object to a SingleGrid parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.ClassicGrid, tag : rosetta.utility.tag.Tag) -> NoneType refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.ClassicGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_id_to_exclude : int) -> NoneType   2. refresh(self : rosetta.protocols.qsar.scoring_grid.ClassicGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t) -> NoneType   3. refresh(self : rosetta.protocols.qsar.scoring_grid.ClassicGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_ids_to_exclude : rosetta.utility.vector1_unsigned_long) -> NoneType serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.ClassicGrid) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   serialize the SingleGrid to a json_spirit object Methods inherited from SingleGrid: atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid diffuse_ring(...) from builtins.PyCapsule diffuse_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, width : float, magnitude : float) -> NoneType dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, prefix : str) -> NoneType fill_with_value(...) from builtins.PyCapsule fill_with_value(self : rosetta.protocols.qsar.scoring_grid.SingleGrid,  : float) -> NoneType   the entire grid with some value get_center(...) from builtins.PyCapsule get_center(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_double_t   get the center of the grid get_chain(...) from builtins.PyCapsule get_chain(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   get the chain around which the grid is calculated get_dimensions(...) from builtins.PyCapsule get_dimensions(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_unsigned_long_t   get dimensions of the grid get_grid(...) from builtins.PyCapsule get_grid(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.core.grid.CartGrid_double_t   return a constant reference to the grid get_max_value(...) from builtins.PyCapsule get_max_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the minimum score value in the grid get_min_value(...) from builtins.PyCapsule get_min_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the max score value in the grid get_pdb_coords(...) from builtins.PyCapsule get_pdb_coords(*args, **kwargs) Overloaded function.   1. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : int, y : int, z : int) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates   2. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, gridpt : rosetta.numeric.xyzVector_int_t) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates get_point(...) from builtins.PyCapsule get_point(*args, **kwargs) Overloaded function.   1. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : float, y : float, z : float) -> float   get the value of a single point in the grid based on pdb coordinates   2. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t) -> float   get the value of a single point in the grid based on pdb coordinates get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   return the grids type grid_to_kin(...) from builtins.PyCapsule grid_to_kin(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, out : rosetta.utility.io.ozstream, min_val : float, max_val : float, stride : int) -> NoneType initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t, width : float, resolution : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue) -> bool   check to see if residue is in grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue) -> bool   check to see if residue is in grid score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of a residue using the current grid set_center(...) from builtins.PyCapsule set_center(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t) -> NoneType   set the center of the grid set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, chain : str) -> NoneType   set the chain around which to calculate the grid set_distance_sphere_for_atom(...) from builtins.PyCapsule set_distance_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, atom_shell : float, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_point(...) from builtins.PyCapsule set_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, value : float) -> NoneType set_ring(...) from builtins.PyCapsule set_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, inner_radius : float, outer_radius : float, value : float) -> NoneType set_score_sphere_for_atom(...) from builtins.PyCapsule set_score_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, lj_spline : rosetta.numeric.interpolation.spline.Interpolator, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_sphere(...) from builtins.PyCapsule set_sphere(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, value : float) -> NoneType set_type(...) from builtins.PyCapsule set_type(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, type : str) -> NoneType   set the grid type   class ClassicGridCreator(GridCreator)       Method resolution order: ClassicGridCreator GridCreator builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.ClassicGridCreator,  : rosetta.protocols.qsar.scoring_grid.ClassicGridCreator) -> rosetta.protocols.qsar.scoring_grid.ClassicGridCreator create_grid(...) from builtins.PyCapsule create_grid(*args, **kwargs) Overloaded function.   1. create_grid(self : rosetta.protocols.qsar.scoring_grid.ClassicGridCreator, tag : rosetta.utility.tag.Tag) -> rosetta.protocols.qsar.scoring_grid.GridBase   2. create_grid(rosetta.protocols.qsar.scoring_grid.ClassicGridCreator) -> rosetta.protocols.qsar.scoring_grid.GridBase grid_name(...) from builtins.PyCapsule grid_name() -> str keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.ClassicGridCreator) -> str   class ConstantScoreBase(GridBase)       Method resolution order: ConstantScoreBase GridBase builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(rosetta.protocols.qsar.scoring_grid.ConstantScoreBase) -> NoneType   2. __init__(rosetta.protocols.qsar.scoring_grid.ConstantScoreBase, rosetta.protocols.qsar.scoring_grid.ConstantScoreBase) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase) -> rosetta.protocols.qsar.scoring_grid.ConstantScoreBase atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.conformation.UltraLightResidue,  : int,  : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.conformation.Residue,  : int,  : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize a json spirit Value into a GridBase object dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : str) -> NoneType   output a BRIX formatted grid.  This really does not work well but is being left for legacy purposes get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.ConstantScoreBase) -> str   get the type of the grid initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.numeric.xyzVector_double_t,  : float,  : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.conformation.UltraLightResidue) -> bool   determine if all residue atoms are in a grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.conformation.Residue) -> bool   determine if all residue atoms are in a grid parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase, tag : rosetta.utility.tag.Tag) -> NoneType   a grid based on RosettaScripts input refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.pose.Pose,  : rosetta.numeric.xyzVector_double_t,  : int) -> NoneType   populate the grid with values based on a passed pose   2. refresh(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.pose.Pose,  : rosetta.numeric.xyzVector_double_t,  : rosetta.utility.vector1_unsigned_long) -> NoneType   populate the grid with values based on a passed pose   3. refresh(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.pose.Pose,  : rosetta.numeric.xyzVector_double_t) -> NoneType   populate the grid with values based on a passed pose score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of a residue using the current grid serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.ConstantScoreBase) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   Serialize the GridBase object into a json_spirit Value set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : str) -> NoneType   set the chain the grid applies to   class GridBase(builtins.object)       Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(rosetta.protocols.qsar.scoring_grid.GridBase) -> NoneType   2. __init__(rosetta.protocols.qsar.scoring_grid.GridBase, rosetta.protocols.qsar.scoring_grid.GridBase) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.GridBase,  : rosetta.protocols.qsar.scoring_grid.GridBase) -> rosetta.protocols.qsar.scoring_grid.GridBase atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.GridBase, residue : rosetta.core.conformation.UltraLightResidue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.GridBase, residue : rosetta.core.conformation.Residue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.GridBase, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize a json spirit Value into a GridBase object dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.GridBase, prefix : str) -> NoneType   output a BRIX formatted grid.  This really does not work well but is being left for legacy purposes get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.GridBase) -> str   get the type of the grid initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.GridBase, center : rosetta.numeric.xyzVector_double_t, width : float, resolution : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.GridBase, residue : rosetta.core.conformation.UltraLightResidue) -> bool   determine if all residue atoms are in a grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.GridBase, residue : rosetta.core.conformation.Residue) -> bool   determine if all residue atoms are in a grid parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.GridBase, tag : rosetta.utility.tag.Tag) -> NoneType   a grid based on RosettaScripts input refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.GridBase, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_id_to_exclude : int) -> NoneType   populate the grid with values based on a passed pose   2. refresh(self : rosetta.protocols.qsar.scoring_grid.GridBase, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_ids_to_exclude : rosetta.utility.vector1_unsigned_long) -> NoneType   populate the grid with values based on a passed pose   3. refresh(self : rosetta.protocols.qsar.scoring_grid.GridBase, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t) -> NoneType   populate the grid with values based on a passed pose score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.GridBase, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current scoer of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.GridBase, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of a residue using the current grid serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.GridBase) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   Serialize the GridBase object into a json_spirit Value set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.GridBase, chain : str) -> NoneType   set the chain the grid applies to   class GridCreator(builtins.object)     Abstract class fora  mover factory.  The creator class is responsible for creating a particular mover class     Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(rosetta.protocols.qsar.scoring_grid.GridCreator) -> NoneType   2. __init__(rosetta.protocols.qsar.scoring_grid.GridCreator, rosetta.protocols.qsar.scoring_grid.GridCreator) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.GridCreator,  : rosetta.protocols.qsar.scoring_grid.GridCreator) -> rosetta.protocols.qsar.scoring_grid.GridCreator create_grid(...) from builtins.PyCapsule create_grid(*args, **kwargs) Overloaded function.   1. create_grid(self : rosetta.protocols.qsar.scoring_grid.GridCreator, tag : rosetta.utility.tag.Tag) -> rosetta.protocols.qsar.scoring_grid.GridBase   2. create_grid(rosetta.protocols.qsar.scoring_grid.GridCreator) -> rosetta.protocols.qsar.scoring_grid.GridBase keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.GridCreator) -> str   class GridFactory(rosetta.utility.SingletonBase_protocols_qsar_scoring_grid_GridFactory_t)       Method resolution order: GridFactory rosetta.utility.SingletonBase_protocols_qsar_scoring_grid_GridFactory_t builtins.object Methods defined here: __init__(self, /, *args, **kwargs) Initialize self.  See help(type(self)) for accurate signature. __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. factory_register(...) from builtins.PyCapsule factory_register(self : rosetta.protocols.qsar.scoring_grid.GridFactory, creator : rosetta.protocols.qsar.scoring_grid.GridCreator) -> NoneType new_grid(...) from builtins.PyCapsule new_grid(*args, **kwargs) Overloaded function.   1. new_grid(self : rosetta.protocols.qsar.scoring_grid.GridFactory, tag : rosetta.utility.tag.Tag) -> rosetta.protocols.qsar.scoring_grid.GridBase   create Grid given grid tag   2. new_grid(self : rosetta.protocols.qsar.scoring_grid.GridFactory, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> rosetta.protocols.qsar.scoring_grid.GridBase   create Grid given a serialized grid object Methods inherited from rosetta.utility.SingletonBase_protocols_qsar_scoring_grid_GridFactory_t: get_instance(...) from builtins.PyCapsule get_instance() -> protocols::qsar::scoring_grid::GridFactory   class GridInitMover(rosetta.protocols.moves.Mover)       Method resolution order: GridInitMover rosetta.protocols.moves.Mover builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(handle) -> NoneType   2. __init__(handle, rosetta.protocols.qsar.scoring_grid.GridInitMover) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. apply(...) from builtins.PyCapsule apply(self : rosetta.protocols.qsar.scoring_grid.GridInitMover, pose : rosetta.core.pose.Pose) -> NoneType assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.GridInitMover,  : rosetta.protocols.qsar.scoring_grid.GridInitMover) -> rosetta.protocols.qsar.scoring_grid.GridInitMover clone(...) from builtins.PyCapsule clone(rosetta.protocols.qsar.scoring_grid.GridInitMover) -> rosetta.protocols.moves.Mover fresh_instance(...) from builtins.PyCapsule fresh_instance(rosetta.protocols.qsar.scoring_grid.GridInitMover) -> rosetta.protocols.moves.Mover get_name(...) from builtins.PyCapsule get_name(rosetta.protocols.qsar.scoring_grid.GridInitMover) -> str Methods inherited from rosetta.protocols.moves.Mover: clear_info(...) from builtins.PyCapsule clear_info(rosetta.protocols.moves.Mover) -> NoneType   Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file.      clear_info is called by jd2 before calling apply create(...) from builtins.PyCapsule create(rosetta.protocols.moves.Mover) -> rosetta.protocols.moves.Mover get_additional_output(...) from builtins.PyCapsule get_additional_output(rosetta.protocols.moves.Mover) -> rosetta.core.pose.Pose   fpd      Mechanism by which a mover may return multiple output poses from a single input pose. get_current_job(...) from builtins.PyCapsule get_current_job(rosetta.protocols.moves.Mover) -> protocols::jobdist::BasicJob get_current_tag(...) from builtins.PyCapsule get_current_tag(rosetta.protocols.moves.Mover) -> str   A tag is a unique identifier used to identify structures produced  by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag )  sets the tag.  This functionality is not intended for use with the 2008 job distributor. get_input_pose(...) from builtins.PyCapsule get_input_pose(rosetta.protocols.moves.Mover) -> rosetta.core.pose.Pose get_last_move_status(...) from builtins.PyCapsule get_last_move_status(rosetta.protocols.moves.Mover) -> rosetta.protocols.moves.MoverStatus   returns status after an apply().  The job distributor (august 08 vintage) will check this function to see if your protocol wants to filter its results - if your protocol wants to say "that run was no good, skip it" then use the protected last_move_status(MoverStatus) to change the value that this function will return. get_native_pose(...) from builtins.PyCapsule get_native_pose(rosetta.protocols.moves.Mover) -> rosetta.core.pose.Pose get_self_ptr(...) from builtins.PyCapsule get_self_ptr(*args, **kwargs) Overloaded function.   1. get_self_ptr(rosetta.protocols.moves.Mover) -> rosetta.protocols.moves.Mover   2. get_self_ptr(rosetta.protocols.moves.Mover) -> rosetta.protocols.moves.Mover get_self_weak_ptr(...) from builtins.PyCapsule get_self_weak_ptr(*args, **kwargs) Overloaded function.   1. get_self_weak_ptr(rosetta.protocols.moves.Mover) -> rosetta.std.weak_ptr_const_protocols_moves_Mover_t   2. get_self_weak_ptr(rosetta.protocols.moves.Mover) -> rosetta.std.weak_ptr_protocols_moves_Mover_t get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.moves.Mover) -> str info(...) from builtins.PyCapsule info(*args, **kwargs) Overloaded function.   1. info(rosetta.protocols.moves.Mover) -> rosetta.std.list_std_string_std_allocator_std_string_t   non-const accessor   2. info(rosetta.protocols.moves.Mover) -> rosetta.std.list_std_string_std_allocator_std_string_t   const accessor last_proposal_density_ratio(...) from builtins.PyCapsule last_proposal_density_ratio(rosetta.protocols.moves.Mover) -> float name(...) from builtins.PyCapsule name() -> str register_options(...) from builtins.PyCapsule register_options(*args, **kwargs) Overloaded function.   1. register_options() -> NoneType   Overload this static method if you access options within the mover.      These options will end up in -help of your application if users of this mover call register_options.  Do this recursively!  If you use movers within your mover, call their register_options in your register_options() method.   2. register_options() -> NoneType   3. register_options() -> NoneType   4. register_options() -> NoneType   5. register_options() -> NoneType   6. register_options() -> NoneType   7. register_options() -> NoneType   8. register_options() -> NoneType   9. register_options() -> NoneType   Associates relevant options with the AntibodyModeler class   10. register_options() -> NoneType   Associates relevant options with the AntibodyModeler class   11. register_options() -> NoneType   Associates relevant options with the SnugDock class   12. register_options() -> NoneType   Associates relevant options with the SnugDockProtocol class   13. register_options() -> NoneType   Register the options used by this mover with the global options  system.   14. register_options() -> NoneType   15. register_options() -> NoneType   Associate relevant options with the TemperedDocking class.   16. register_options() -> NoneType   17. register_options() -> NoneType   18. register_options() -> NoneType   Associates relevant options with the TemperedDocking class.   19. register_options() -> NoneType   20. register_options() -> NoneType   Associates relevant options with the ConstraintSetMover class   21. register_options() -> NoneType   22. register_options() -> NoneType   Associates relevant options with the DockingInitialPerturbation class   23. register_options() -> NoneType   Associates relevant options with the DockingProtocol class   24. register_options() -> NoneType   Associates relevant options with the TemperedDocking class   25. register_options() -> NoneType   26. register_options() -> NoneType   27. register_options() -> NoneType   28. register_options() -> NoneType   register options   29. register_options() -> NoneType   30. register_options() -> NoneType   Registers applicable options   31. register_options() -> NoneType   Register options with the option system.   32. register_options() -> NoneType   33. register_options() -> NoneType   34. register_options() -> NoneType   Associates relevant options with the LoopRefineInnerCycle class   35. register_options() -> NoneType   Associates relevant options with the LoopRefineInnerCycleContainer class   36. register_options() -> NoneType   Associates relevant options with the LoopRefineInnerCycle class   37. register_options() -> NoneType   Associates relevant options with the LoopRefineInnerCycle class   38. register_options() -> NoneType   39. register_options() -> NoneType   Register options with the option system.   40. register_options() -> NoneType reinitialize_for_each_job(...) from builtins.PyCapsule reinitialize_for_each_job(rosetta.protocols.moves.Mover) -> bool   Inform the Job Distributor (August '08 vintage) whether this object needs to be freshly regenerated on  each use. reinitialize_for_new_input(...) from builtins.PyCapsule reinitialize_for_new_input(rosetta.protocols.moves.Mover) -> bool   Inform the Job Distributor (August '08 vintage) whether this object needs to be regenerated when the input  pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for  that one input pose). reset_status(...) from builtins.PyCapsule reset_status(rosetta.protocols.moves.Mover) -> NoneType   resets status to SUCCESS, meant to be used before an apply().  The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s. set_current_job(...) from builtins.PyCapsule set_current_job(self : rosetta.protocols.moves.Mover, job : protocols::jobdist::BasicJob) -> NoneType   ////////////////////////////end Job Distributor interface//////////////////////////////////////// set_current_tag(...) from builtins.PyCapsule set_current_tag(self : rosetta.protocols.moves.Mover, new_tag : str) -> NoneType set_input_pose(...) from builtins.PyCapsule set_input_pose(self : rosetta.protocols.moves.Mover, pose : rosetta.core.pose.Pose) -> NoneType   setter for poses contained for rms set_native_pose(...) from builtins.PyCapsule set_native_pose(self : rosetta.protocols.moves.Mover, pose : rosetta.core.pose.Pose) -> NoneType   setter for native poses contained for rms ---- we should get rid of this method? it is widely used, but a bit unsafe set_type(...) from builtins.PyCapsule set_type(self : rosetta.protocols.moves.Mover, setting : str) -> NoneType test_move(...) from builtins.PyCapsule test_move(self : rosetta.protocols.moves.Mover, pose : rosetta.core.pose.Pose) -> NoneType   : Unit test support function.  Apply one move to a given pose.       Allows extra test specific functions to be called before applying type(...) from builtins.PyCapsule type(*args, **kwargs) Overloaded function.   1. type(rosetta.protocols.moves.Mover) -> str   2. type(self : rosetta.protocols.moves.Mover, type_in : str) -> NoneType   class GridInitMoverCreator(rosetta.protocols.moves.MoverCreator)       Method resolution order: GridInitMoverCreator rosetta.protocols.moves.MoverCreator builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.GridInitMoverCreator,  : rosetta.protocols.qsar.scoring_grid.GridInitMoverCreator) -> rosetta.protocols.qsar.scoring_grid.GridInitMoverCreator create_mover(...) from builtins.PyCapsule create_mover(rosetta.protocols.qsar.scoring_grid.GridInitMoverCreator) -> rosetta.protocols.moves.Mover keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.GridInitMoverCreator) -> str mover_name(...) from builtins.PyCapsule mover_name() -> str   class GridManager(builtins.object)       Methods defined here: __init__(self, /, *args, **kwargs) Initialize self.  See help(type(self)) for accurate signature. __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. append_cached_scores(...) from builtins.PyCapsule append_cached_scores(self : rosetta.protocols.qsar.scoring_grid.GridManager, job : rosetta.protocols.jd2.Job) -> NoneType   append all cached scores to a current job atom_score(...) from builtins.PyCapsule atom_score(self : rosetta.protocols.qsar.scoring_grid.GridManager, pose : rosetta.core.pose.Pose, residue : rosetta.core.conformation.Residue, atomindex : int) -> rosetta.std.map_std_string_double   get a map of scoring terms and scores for each term given a residue and atom number get_cached_scores(...) from builtins.PyCapsule get_cached_scores(rosetta.protocols.qsar.scoring_grid.GridManager) -> rosetta.std.map_std_string_double   get a map of cached scores get_grid(...) from builtins.PyCapsule get_grid(self : rosetta.protocols.qsar.scoring_grid.GridManager, grid_name : str) -> rosetta.protocols.qsar.scoring_grid.GridBase   given a grid type, return a pointer to the grid get_grid_names(...) from builtins.PyCapsule get_grid_names(rosetta.protocols.qsar.scoring_grid.GridManager) -> rosetta.utility.vector1_std_string   get a list of grid names get_instance(...) from builtins.PyCapsule get_instance() -> rosetta.protocols.qsar.scoring_grid.GridManager initialize_all_grids(...) from builtins.PyCapsule initialize_all_grids(self : rosetta.protocols.qsar.scoring_grid.GridManager, center : rosetta.numeric.xyzVector_double_t) -> NoneType   initialize all grids and fill with 0s given a center point insert_grid(...) from builtins.PyCapsule insert_grid(self : rosetta.protocols.qsar.scoring_grid.GridManager, name : str, grid : rosetta.protocols.qsar.scoring_grid.GridBase) -> NoneType   insert a grid pointer into the grid manager is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.GridManager, residue : rosetta.core.conformation.UltraLightResidue) -> bool   check to see if all atoms in the ligand are in the grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.GridManager, residue : rosetta.core.conformation.Residue) -> bool   check to see if all atoms in the ligand are in the grid is_normalization_enabled(...) from builtins.PyCapsule is_normalization_enabled(rosetta.protocols.qsar.scoring_grid.GridManager) -> bool   is normalization applied during scoring? is_qsar_map_attached(...) from builtins.PyCapsule is_qsar_map_attached(rosetta.protocols.qsar.scoring_grid.GridManager) -> bool   is a qsar map attached to the grid manager? make_new_grid(...) from builtins.PyCapsule make_new_grid(self : rosetta.protocols.qsar.scoring_grid.GridManager, tag : rosetta.utility.tag.Tag) -> NoneType   make a new grid from grid tag, and insert it into the grid manager reset(...) from builtins.PyCapsule reset(rosetta.protocols.qsar.scoring_grid.GridManager) -> NoneType   reset GridManager to the default settings set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.GridManager, chain : str) -> NoneType   set ligand chain (must be done before initialization) set_normalization_function(...) from builtins.PyCapsule set_normalization_function(self : rosetta.protocols.qsar.scoring_grid.GridManager, norm_function_name : str) -> NoneType   set normalization function set_qsar_map(...) from builtins.PyCapsule set_qsar_map(self : rosetta.protocols.qsar.scoring_grid.GridManager, qsar_map : rosetta.protocols.qsar.qsarMap) -> NoneType   set the qsar_map set_resolution(...) from builtins.PyCapsule set_resolution(self : rosetta.protocols.qsar.scoring_grid.GridManager, resolution : float) -> NoneType   set resolution (must be done before initialization) set_width(...) from builtins.PyCapsule set_width(self : rosetta.protocols.qsar.scoring_grid.GridManager, width : float) -> NoneType   set width (must be done before initialization) size(...) from builtins.PyCapsule size(rosetta.protocols.qsar.scoring_grid.GridManager) -> int   return the number of grids in the manager total_score(...) from builtins.PyCapsule total_score(*args, **kwargs) Overloaded function.   1. total_score(self : rosetta.protocols.qsar.scoring_grid.GridManager, residue : rosetta.core.conformation.UltraLightResidue) -> float   return the total score of a residue on the grid   2. total_score(self : rosetta.protocols.qsar.scoring_grid.GridManager, residue : rosetta.core.conformation.Residue) -> float   return the total score of a residue on the grid   3. total_score(self : rosetta.protocols.qsar.scoring_grid.GridManager, pose : rosetta.core.pose.Pose, chain_id : int) -> float   return the total score of a chain on the grid update_grids(...) from builtins.PyCapsule update_grids(*args, **kwargs) Overloaded function.   1. update_grids(self : rosetta.protocols.qsar.scoring_grid.GridManager, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_id_to_exclude : int) -> NoneType   recalculate all grids for a pose.  This must be called if the backbone or sidechain conformations change!   2. update_grids(self : rosetta.protocols.qsar.scoring_grid.GridManager, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_ids_to_exclude : rosetta.utility.vector1_unsigned_long) -> NoneType   recalculate all grids for a pose.  This must be called if the backbone or sidechain conformations change!   3. update_grids(self : rosetta.protocols.qsar.scoring_grid.GridManager, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t) -> NoneType   recalculate all grids for a pose.  This must be called if the backbone or sidechain conformations change! write_grids(...) from builtins.PyCapsule write_grids(self : rosetta.protocols.qsar.scoring_grid.GridManager, prefix : str) -> NoneType   write all grids out using the BRIX format   class HbaGrid(SingleGrid)       Method resolution order: HbaGrid SingleGrid GridBase builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(handle) -> NoneType   2. __init__(handle, rosetta.protocols.qsar.scoring_grid.HbaGrid) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.HbaGrid,  : rosetta.protocols.qsar.scoring_grid.HbaGrid) -> rosetta.protocols.qsar.scoring_grid.HbaGrid atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.HbaGrid, residue : rosetta.core.conformation.UltraLightResidue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.HbaGrid, residue : rosetta.core.conformation.Residue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.HbaGrid, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize a json_spirit object to a SingleGrid parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.HbaGrid, tag : rosetta.utility.tag.Tag) -> NoneType refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.HbaGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_id_to_exclude : int) -> NoneType   2. refresh(self : rosetta.protocols.qsar.scoring_grid.HbaGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t) -> NoneType   3. refresh(self : rosetta.protocols.qsar.scoring_grid.HbaGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_ids_to_exclude : rosetta.utility.vector1_unsigned_long) -> NoneType score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.HbaGrid, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.HbaGrid, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.HbaGrid) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   serialize the SingleGrid to a json_spirit object Methods inherited from SingleGrid: diffuse_ring(...) from builtins.PyCapsule diffuse_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, width : float, magnitude : float) -> NoneType dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, prefix : str) -> NoneType fill_with_value(...) from builtins.PyCapsule fill_with_value(self : rosetta.protocols.qsar.scoring_grid.SingleGrid,  : float) -> NoneType   the entire grid with some value get_center(...) from builtins.PyCapsule get_center(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_double_t   get the center of the grid get_chain(...) from builtins.PyCapsule get_chain(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   get the chain around which the grid is calculated get_dimensions(...) from builtins.PyCapsule get_dimensions(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_unsigned_long_t   get dimensions of the grid get_grid(...) from builtins.PyCapsule get_grid(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.core.grid.CartGrid_double_t   return a constant reference to the grid get_max_value(...) from builtins.PyCapsule get_max_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the minimum score value in the grid get_min_value(...) from builtins.PyCapsule get_min_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the max score value in the grid get_pdb_coords(...) from builtins.PyCapsule get_pdb_coords(*args, **kwargs) Overloaded function.   1. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : int, y : int, z : int) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates   2. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, gridpt : rosetta.numeric.xyzVector_int_t) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates get_point(...) from builtins.PyCapsule get_point(*args, **kwargs) Overloaded function.   1. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : float, y : float, z : float) -> float   get the value of a single point in the grid based on pdb coordinates   2. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t) -> float   get the value of a single point in the grid based on pdb coordinates get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   return the grids type grid_to_kin(...) from builtins.PyCapsule grid_to_kin(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, out : rosetta.utility.io.ozstream, min_val : float, max_val : float, stride : int) -> NoneType initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t, width : float, resolution : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue) -> bool   check to see if residue is in grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue) -> bool   check to see if residue is in grid set_center(...) from builtins.PyCapsule set_center(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t) -> NoneType   set the center of the grid set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, chain : str) -> NoneType   set the chain around which to calculate the grid set_distance_sphere_for_atom(...) from builtins.PyCapsule set_distance_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, atom_shell : float, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_point(...) from builtins.PyCapsule set_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, value : float) -> NoneType set_ring(...) from builtins.PyCapsule set_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, inner_radius : float, outer_radius : float, value : float) -> NoneType set_score_sphere_for_atom(...) from builtins.PyCapsule set_score_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, lj_spline : rosetta.numeric.interpolation.spline.Interpolator, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_sphere(...) from builtins.PyCapsule set_sphere(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, value : float) -> NoneType set_type(...) from builtins.PyCapsule set_type(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, type : str) -> NoneType   set the grid type   class HbaGridCreator(GridCreator)       Method resolution order: HbaGridCreator GridCreator builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.HbaGridCreator,  : rosetta.protocols.qsar.scoring_grid.HbaGridCreator) -> rosetta.protocols.qsar.scoring_grid.HbaGridCreator create_grid(...) from builtins.PyCapsule create_grid(*args, **kwargs) Overloaded function.   1. create_grid(self : rosetta.protocols.qsar.scoring_grid.HbaGridCreator, tag : rosetta.utility.tag.Tag) -> rosetta.protocols.qsar.scoring_grid.GridBase   2. create_grid(rosetta.protocols.qsar.scoring_grid.HbaGridCreator) -> rosetta.protocols.qsar.scoring_grid.GridBase grid_name(...) from builtins.PyCapsule grid_name() -> str keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.HbaGridCreator) -> str   class HbdGrid(SingleGrid)       Method resolution order: HbdGrid SingleGrid GridBase builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(handle) -> NoneType   2. __init__(handle, rosetta.protocols.qsar.scoring_grid.HbdGrid) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.HbdGrid,  : rosetta.protocols.qsar.scoring_grid.HbdGrid) -> rosetta.protocols.qsar.scoring_grid.HbdGrid atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.HbdGrid, residue : rosetta.core.conformation.UltraLightResidue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.HbdGrid, residue : rosetta.core.conformation.Residue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.HbdGrid, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize a json_spirit object to a SingleGrid parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.HbdGrid, tag : rosetta.utility.tag.Tag) -> NoneType refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.HbdGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_id_to_exclude : int) -> NoneType   2. refresh(self : rosetta.protocols.qsar.scoring_grid.HbdGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t) -> NoneType   3. refresh(self : rosetta.protocols.qsar.scoring_grid.HbdGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_ids_to_exclude : rosetta.utility.vector1_unsigned_long) -> NoneType score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.HbdGrid, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.HbdGrid, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.HbdGrid) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   serialize the SingleGrid to a json_spirit object Methods inherited from SingleGrid: diffuse_ring(...) from builtins.PyCapsule diffuse_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, width : float, magnitude : float) -> NoneType dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, prefix : str) -> NoneType fill_with_value(...) from builtins.PyCapsule fill_with_value(self : rosetta.protocols.qsar.scoring_grid.SingleGrid,  : float) -> NoneType   the entire grid with some value get_center(...) from builtins.PyCapsule get_center(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_double_t   get the center of the grid get_chain(...) from builtins.PyCapsule get_chain(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   get the chain around which the grid is calculated get_dimensions(...) from builtins.PyCapsule get_dimensions(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_unsigned_long_t   get dimensions of the grid get_grid(...) from builtins.PyCapsule get_grid(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.core.grid.CartGrid_double_t   return a constant reference to the grid get_max_value(...) from builtins.PyCapsule get_max_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the minimum score value in the grid get_min_value(...) from builtins.PyCapsule get_min_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the max score value in the grid get_pdb_coords(...) from builtins.PyCapsule get_pdb_coords(*args, **kwargs) Overloaded function.   1. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : int, y : int, z : int) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates   2. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, gridpt : rosetta.numeric.xyzVector_int_t) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates get_point(...) from builtins.PyCapsule get_point(*args, **kwargs) Overloaded function.   1. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : float, y : float, z : float) -> float   get the value of a single point in the grid based on pdb coordinates   2. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t) -> float   get the value of a single point in the grid based on pdb coordinates get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   return the grids type grid_to_kin(...) from builtins.PyCapsule grid_to_kin(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, out : rosetta.utility.io.ozstream, min_val : float, max_val : float, stride : int) -> NoneType initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t, width : float, resolution : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue) -> bool   check to see if residue is in grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue) -> bool   check to see if residue is in grid set_center(...) from builtins.PyCapsule set_center(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t) -> NoneType   set the center of the grid set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, chain : str) -> NoneType   set the chain around which to calculate the grid set_distance_sphere_for_atom(...) from builtins.PyCapsule set_distance_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, atom_shell : float, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_point(...) from builtins.PyCapsule set_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, value : float) -> NoneType set_ring(...) from builtins.PyCapsule set_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, inner_radius : float, outer_radius : float, value : float) -> NoneType set_score_sphere_for_atom(...) from builtins.PyCapsule set_score_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, lj_spline : rosetta.numeric.interpolation.spline.Interpolator, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_sphere(...) from builtins.PyCapsule set_sphere(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, value : float) -> NoneType set_type(...) from builtins.PyCapsule set_type(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, type : str) -> NoneType   set the grid type   class HbdGridCreator(GridCreator)       Method resolution order: HbdGridCreator GridCreator builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.HbdGridCreator,  : rosetta.protocols.qsar.scoring_grid.HbdGridCreator) -> rosetta.protocols.qsar.scoring_grid.HbdGridCreator create_grid(...) from builtins.PyCapsule create_grid(*args, **kwargs) Overloaded function.   1. create_grid(self : rosetta.protocols.qsar.scoring_grid.HbdGridCreator, tag : rosetta.utility.tag.Tag) -> rosetta.protocols.qsar.scoring_grid.GridBase   2. create_grid(rosetta.protocols.qsar.scoring_grid.HbdGridCreator) -> rosetta.protocols.qsar.scoring_grid.GridBase grid_name(...) from builtins.PyCapsule grid_name() -> str keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.HbdGridCreator) -> str   class HeavyAtomNormalization(ScoreNormalization)       Method resolution order: HeavyAtomNormalization ScoreNormalization builtins.object Methods defined here: __call__(...) from builtins.PyCapsule __call__(*args, **kwargs) Overloaded function.   1. __call__(self : rosetta.protocols.qsar.scoring_grid.HeavyAtomNormalization, input_score : float, residues : rosetta.utility.vector1_std_shared_ptr_const_core_conformation_Residue_t) -> float   2. __call__(self : rosetta.protocols.qsar.scoring_grid.HeavyAtomNormalization, input_score : float, residue : rosetta.core.conformation.Residue) -> float __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.HeavyAtomNormalization,  : rosetta.protocols.qsar.scoring_grid.HeavyAtomNormalization) -> rosetta.protocols.qsar.scoring_grid.HeavyAtomNormalization get_name(...) from builtins.PyCapsule get_name(rosetta.protocols.qsar.scoring_grid.HeavyAtomNormalization) -> str   class LigandPropertyScore(ConstantScoreBase)       Method resolution order: LigandPropertyScore ConstantScoreBase GridBase builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(handle) -> NoneType   2. __init__(handle, rosetta.protocols.qsar.scoring_grid.LigandPropertyScore) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.LigandPropertyScore,  : rosetta.protocols.qsar.scoring_grid.LigandPropertyScore) -> rosetta.protocols.qsar.scoring_grid.LigandPropertyScore deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.LigandPropertyScore, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize a json spirit Value into a GridBase object get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.LigandPropertyScore) -> str   get the type of the grid parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.LigandPropertyScore, tag : rosetta.utility.tag.Tag) -> NoneType score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.LigandPropertyScore, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.LigandPropertyScore, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of a residue using the current grid serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.LigandPropertyScore) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   Serialize the GridBase object into a json_spirit Value Methods inherited from ConstantScoreBase: atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.conformation.UltraLightResidue,  : int,  : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.conformation.Residue,  : int,  : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : str) -> NoneType   output a BRIX formatted grid.  This really does not work well but is being left for legacy purposes initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.numeric.xyzVector_double_t,  : float,  : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.conformation.UltraLightResidue) -> bool   determine if all residue atoms are in a grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.conformation.Residue) -> bool   determine if all residue atoms are in a grid refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.pose.Pose,  : rosetta.numeric.xyzVector_double_t,  : int) -> NoneType   populate the grid with values based on a passed pose   2. refresh(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.pose.Pose,  : rosetta.numeric.xyzVector_double_t,  : rosetta.utility.vector1_unsigned_long) -> NoneType   populate the grid with values based on a passed pose   3. refresh(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : rosetta.core.pose.Pose,  : rosetta.numeric.xyzVector_double_t) -> NoneType   populate the grid with values based on a passed pose set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.ConstantScoreBase,  : str) -> NoneType   set the chain the grid applies to   class LigandPropertyScoreCreator(GridCreator)       Method resolution order: LigandPropertyScoreCreator GridCreator builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.LigandPropertyScoreCreator,  : rosetta.protocols.qsar.scoring_grid.LigandPropertyScoreCreator) -> rosetta.protocols.qsar.scoring_grid.LigandPropertyScoreCreator create_grid(...) from builtins.PyCapsule create_grid(*args, **kwargs) Overloaded function.   1. create_grid(self : rosetta.protocols.qsar.scoring_grid.LigandPropertyScoreCreator, tag : rosetta.utility.tag.Tag) -> rosetta.protocols.qsar.scoring_grid.GridBase   2. create_grid(rosetta.protocols.qsar.scoring_grid.LigandPropertyScoreCreator) -> rosetta.protocols.qsar.scoring_grid.GridBase grid_name(...) from builtins.PyCapsule grid_name() -> str keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.LigandPropertyScoreCreator) -> str   class MolecularWeightNormalization(ScoreNormalization)       Method resolution order: MolecularWeightNormalization ScoreNormalization builtins.object Methods defined here: __call__(...) from builtins.PyCapsule __call__(*args, **kwargs) Overloaded function.   1. __call__(self : rosetta.protocols.qsar.scoring_grid.MolecularWeightNormalization, input_score : float, residues : rosetta.utility.vector1_std_shared_ptr_const_core_conformation_Residue_t) -> float   2. __call__(self : rosetta.protocols.qsar.scoring_grid.MolecularWeightNormalization, input_score : float, residue : rosetta.core.conformation.Residue) -> float __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.MolecularWeightNormalization,  : rosetta.protocols.qsar.scoring_grid.MolecularWeightNormalization) -> rosetta.protocols.qsar.scoring_grid.MolecularWeightNormalization get_name(...) from builtins.PyCapsule get_name(rosetta.protocols.qsar.scoring_grid.MolecularWeightNormalization) -> str   class RepGrid(SingleGrid)       Method resolution order: RepGrid SingleGrid GridBase builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(handle) -> NoneType   2. __init__(handle, rosetta.protocols.qsar.scoring_grid.RepGrid) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.RepGrid,  : rosetta.protocols.qsar.scoring_grid.RepGrid) -> rosetta.protocols.qsar.scoring_grid.RepGrid deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.RepGrid, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize a json_spirit object to a SingleGrid parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.RepGrid, tag : rosetta.utility.tag.Tag) -> NoneType refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.RepGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_id_to_exclude : int) -> NoneType   2. refresh(self : rosetta.protocols.qsar.scoring_grid.RepGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t) -> NoneType   3. refresh(self : rosetta.protocols.qsar.scoring_grid.RepGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_ids_to_exclude : rosetta.utility.vector1_unsigned_long) -> NoneType serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.RepGrid) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   serialize the SingleGrid to a json_spirit object Methods inherited from SingleGrid: atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid diffuse_ring(...) from builtins.PyCapsule diffuse_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, width : float, magnitude : float) -> NoneType dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, prefix : str) -> NoneType fill_with_value(...) from builtins.PyCapsule fill_with_value(self : rosetta.protocols.qsar.scoring_grid.SingleGrid,  : float) -> NoneType   the entire grid with some value get_center(...) from builtins.PyCapsule get_center(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_double_t   get the center of the grid get_chain(...) from builtins.PyCapsule get_chain(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   get the chain around which the grid is calculated get_dimensions(...) from builtins.PyCapsule get_dimensions(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_unsigned_long_t   get dimensions of the grid get_grid(...) from builtins.PyCapsule get_grid(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.core.grid.CartGrid_double_t   return a constant reference to the grid get_max_value(...) from builtins.PyCapsule get_max_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the minimum score value in the grid get_min_value(...) from builtins.PyCapsule get_min_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the max score value in the grid get_pdb_coords(...) from builtins.PyCapsule get_pdb_coords(*args, **kwargs) Overloaded function.   1. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : int, y : int, z : int) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates   2. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, gridpt : rosetta.numeric.xyzVector_int_t) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates get_point(...) from builtins.PyCapsule get_point(*args, **kwargs) Overloaded function.   1. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : float, y : float, z : float) -> float   get the value of a single point in the grid based on pdb coordinates   2. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t) -> float   get the value of a single point in the grid based on pdb coordinates get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   return the grids type grid_to_kin(...) from builtins.PyCapsule grid_to_kin(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, out : rosetta.utility.io.ozstream, min_val : float, max_val : float, stride : int) -> NoneType initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t, width : float, resolution : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue) -> bool   check to see if residue is in grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue) -> bool   check to see if residue is in grid score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of a residue using the current grid set_center(...) from builtins.PyCapsule set_center(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t) -> NoneType   set the center of the grid set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, chain : str) -> NoneType   set the chain around which to calculate the grid set_distance_sphere_for_atom(...) from builtins.PyCapsule set_distance_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, atom_shell : float, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_point(...) from builtins.PyCapsule set_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, value : float) -> NoneType set_ring(...) from builtins.PyCapsule set_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, inner_radius : float, outer_radius : float, value : float) -> NoneType set_score_sphere_for_atom(...) from builtins.PyCapsule set_score_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, lj_spline : rosetta.numeric.interpolation.spline.Interpolator, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_sphere(...) from builtins.PyCapsule set_sphere(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, value : float) -> NoneType set_type(...) from builtins.PyCapsule set_type(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, type : str) -> NoneType   set the grid type   class RepGridCreator(GridCreator)       Method resolution order: RepGridCreator GridCreator builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.RepGridCreator,  : rosetta.protocols.qsar.scoring_grid.RepGridCreator) -> rosetta.protocols.qsar.scoring_grid.RepGridCreator create_grid(...) from builtins.PyCapsule create_grid(*args, **kwargs) Overloaded function.   1. create_grid(self : rosetta.protocols.qsar.scoring_grid.RepGridCreator, tag : rosetta.utility.tag.Tag) -> rosetta.protocols.qsar.scoring_grid.GridBase   2. create_grid(rosetta.protocols.qsar.scoring_grid.RepGridCreator) -> rosetta.protocols.qsar.scoring_grid.GridBase grid_name(...) from builtins.PyCapsule grid_name() -> str keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.RepGridCreator) -> str   class ScoreNormalization(builtins.object)       Methods defined here: __call__(...) from builtins.PyCapsule __call__(*args, **kwargs) Overloaded function.   1. __call__(self : rosetta.protocols.qsar.scoring_grid.ScoreNormalization, input_score : float, residues : rosetta.utility.vector1_std_shared_ptr_const_core_conformation_Residue_t) -> float   2. __call__(self : rosetta.protocols.qsar.scoring_grid.ScoreNormalization, input_score : float, residue : rosetta.core.conformation.Residue) -> float __init__(...) from builtins.PyCapsule __init__(rosetta.protocols.qsar.scoring_grid.ScoreNormalization) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.ScoreNormalization,  : rosetta.protocols.qsar.scoring_grid.ScoreNormalization) -> rosetta.protocols.qsar.scoring_grid.ScoreNormalization get_name(...) from builtins.PyCapsule get_name(rosetta.protocols.qsar.scoring_grid.ScoreNormalization) -> str   class ScoringGridLoader(rosetta.protocols.jd2.parser.DataLoader)     A class for loading ScoringGrids into the XML parser's basic::datacache::DataMap.     Method resolution order: ScoringGridLoader rosetta.protocols.jd2.parser.DataLoader builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.ScoringGridLoader,  : rosetta.protocols.qsar.scoring_grid.ScoringGridLoader) -> rosetta.protocols.qsar.scoring_grid.ScoringGridLoader load_data(...) from builtins.PyCapsule load_data(self : rosetta.protocols.qsar.scoring_grid.ScoringGridLoader, pose : rosetta.core.pose.Pose, tag : rosetta.utility.tag.Tag, data : rosetta.basic.datacache.DataMap) -> NoneType   The ScoringGridLoader will create named ScoringGrids and load them into the basic::datacache::DataMap   class ScoringGridLoaderCreator(rosetta.protocols.jd2.parser.DataLoaderCreator)       Method resolution order: ScoringGridLoaderCreator rosetta.protocols.jd2.parser.DataLoaderCreator builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.ScoringGridLoaderCreator,  : rosetta.protocols.qsar.scoring_grid.ScoringGridLoaderCreator) -> rosetta.protocols.qsar.scoring_grid.ScoringGridLoaderCreator create_loader(...) from builtins.PyCapsule create_loader(rosetta.protocols.qsar.scoring_grid.ScoringGridLoaderCreator) -> rosetta.protocols.jd2.parser.DataLoader keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.ScoringGridLoaderCreator) -> str   class ShapeGrid(SingleGrid)       Method resolution order: ShapeGrid SingleGrid GridBase builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(handle) -> NoneType   2. __init__(handle, rosetta.protocols.qsar.scoring_grid.ShapeGrid) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.ShapeGrid,  : rosetta.protocols.qsar.scoring_grid.ShapeGrid) -> rosetta.protocols.qsar.scoring_grid.ShapeGrid atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.ShapeGrid, residue : rosetta.core.conformation.UltraLightResidue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.ShapeGrid, residue : rosetta.core.conformation.Residue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.ShapeGrid, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize the grid information parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.ShapeGrid, tag : rosetta.utility.tag.Tag) -> NoneType refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.ShapeGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t,  : int) -> NoneType   2. refresh(self : rosetta.protocols.qsar.scoring_grid.ShapeGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t) -> NoneType   3. refresh(self : rosetta.protocols.qsar.scoring_grid.ShapeGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t,  : rosetta.utility.vector1_unsigned_long) -> NoneType score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.ShapeGrid, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.ShapeGrid, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.ShapeGrid) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   serialize the grid information Methods inherited from SingleGrid: diffuse_ring(...) from builtins.PyCapsule diffuse_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, width : float, magnitude : float) -> NoneType dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, prefix : str) -> NoneType fill_with_value(...) from builtins.PyCapsule fill_with_value(self : rosetta.protocols.qsar.scoring_grid.SingleGrid,  : float) -> NoneType   the entire grid with some value get_center(...) from builtins.PyCapsule get_center(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_double_t   get the center of the grid get_chain(...) from builtins.PyCapsule get_chain(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   get the chain around which the grid is calculated get_dimensions(...) from builtins.PyCapsule get_dimensions(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_unsigned_long_t   get dimensions of the grid get_grid(...) from builtins.PyCapsule get_grid(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.core.grid.CartGrid_double_t   return a constant reference to the grid get_max_value(...) from builtins.PyCapsule get_max_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the minimum score value in the grid get_min_value(...) from builtins.PyCapsule get_min_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the max score value in the grid get_pdb_coords(...) from builtins.PyCapsule get_pdb_coords(*args, **kwargs) Overloaded function.   1. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : int, y : int, z : int) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates   2. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, gridpt : rosetta.numeric.xyzVector_int_t) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates get_point(...) from builtins.PyCapsule get_point(*args, **kwargs) Overloaded function.   1. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : float, y : float, z : float) -> float   get the value of a single point in the grid based on pdb coordinates   2. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t) -> float   get the value of a single point in the grid based on pdb coordinates get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   return the grids type grid_to_kin(...) from builtins.PyCapsule grid_to_kin(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, out : rosetta.utility.io.ozstream, min_val : float, max_val : float, stride : int) -> NoneType initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t, width : float, resolution : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue) -> bool   check to see if residue is in grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue) -> bool   check to see if residue is in grid set_center(...) from builtins.PyCapsule set_center(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t) -> NoneType   set the center of the grid set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, chain : str) -> NoneType   set the chain around which to calculate the grid set_distance_sphere_for_atom(...) from builtins.PyCapsule set_distance_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, atom_shell : float, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_point(...) from builtins.PyCapsule set_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, value : float) -> NoneType set_ring(...) from builtins.PyCapsule set_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, inner_radius : float, outer_radius : float, value : float) -> NoneType set_score_sphere_for_atom(...) from builtins.PyCapsule set_score_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, lj_spline : rosetta.numeric.interpolation.spline.Interpolator, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_sphere(...) from builtins.PyCapsule set_sphere(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, value : float) -> NoneType set_type(...) from builtins.PyCapsule set_type(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, type : str) -> NoneType   set the grid type   class ShapeGridCreator(GridCreator)       Method resolution order: ShapeGridCreator GridCreator builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.ShapeGridCreator,  : rosetta.protocols.qsar.scoring_grid.ShapeGridCreator) -> rosetta.protocols.qsar.scoring_grid.ShapeGridCreator create_grid(...) from builtins.PyCapsule create_grid(*args, **kwargs) Overloaded function.   1. create_grid(self : rosetta.protocols.qsar.scoring_grid.ShapeGridCreator, tag : rosetta.utility.tag.Tag) -> rosetta.protocols.qsar.scoring_grid.GridBase   2. create_grid(rosetta.protocols.qsar.scoring_grid.ShapeGridCreator) -> rosetta.protocols.qsar.scoring_grid.GridBase grid_name(...) from builtins.PyCapsule grid_name() -> str keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.ShapeGridCreator) -> str   class SingleGrid(GridBase)       Method resolution order: SingleGrid GridBase builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, type : str) -> NoneType   2. __init__(rosetta.protocols.qsar.scoring_grid.SingleGrid, rosetta.protocols.qsar.scoring_grid.SingleGrid) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.SingleGrid,  : rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.protocols.qsar.scoring_grid.SingleGrid atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize a json_spirit object to a SingleGrid diffuse_ring(...) from builtins.PyCapsule diffuse_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, width : float, magnitude : float) -> NoneType dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, prefix : str) -> NoneType fill_with_value(...) from builtins.PyCapsule fill_with_value(self : rosetta.protocols.qsar.scoring_grid.SingleGrid,  : float) -> NoneType   the entire grid with some value get_center(...) from builtins.PyCapsule get_center(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_double_t   get the center of the grid get_chain(...) from builtins.PyCapsule get_chain(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   get the chain around which the grid is calculated get_dimensions(...) from builtins.PyCapsule get_dimensions(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_unsigned_long_t   get dimensions of the grid get_grid(...) from builtins.PyCapsule get_grid(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.core.grid.CartGrid_double_t   return a constant reference to the grid get_max_value(...) from builtins.PyCapsule get_max_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the minimum score value in the grid get_min_value(...) from builtins.PyCapsule get_min_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the max score value in the grid get_pdb_coords(...) from builtins.PyCapsule get_pdb_coords(*args, **kwargs) Overloaded function.   1. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : int, y : int, z : int) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates   2. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, gridpt : rosetta.numeric.xyzVector_int_t) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates get_point(...) from builtins.PyCapsule get_point(*args, **kwargs) Overloaded function.   1. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : float, y : float, z : float) -> float   get the value of a single point in the grid based on pdb coordinates   2. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t) -> float   get the value of a single point in the grid based on pdb coordinates get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   return the grids type grid_to_kin(...) from builtins.PyCapsule grid_to_kin(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, out : rosetta.utility.io.ozstream, min_val : float, max_val : float, stride : int) -> NoneType initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t, width : float, resolution : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue) -> bool   check to see if residue is in grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue) -> bool   check to see if residue is in grid parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, tag : rosetta.utility.tag.Tag) -> NoneType   setup a grid based on RosettaScripts input refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_id_to_exclude : int) -> NoneType   populate the grid with values based on a passed pose   2. refresh(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_ids_to_exclude : rosetta.utility.vector1_unsigned_long) -> NoneType   populate the grid with values based on a passed pose   3. refresh(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t) -> NoneType   populate the grid with values based on a passed pose score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of a residue using the current grid serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   serialize the SingleGrid to a json_spirit object set_center(...) from builtins.PyCapsule set_center(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t) -> NoneType   set the center of the grid set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, chain : str) -> NoneType   set the chain around which to calculate the grid set_distance_sphere_for_atom(...) from builtins.PyCapsule set_distance_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, atom_shell : float, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_point(...) from builtins.PyCapsule set_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, value : float) -> NoneType set_ring(...) from builtins.PyCapsule set_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, inner_radius : float, outer_radius : float, value : float) -> NoneType set_score_sphere_for_atom(...) from builtins.PyCapsule set_score_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, lj_spline : rosetta.numeric.interpolation.spline.Interpolator, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_sphere(...) from builtins.PyCapsule set_sphere(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, value : float) -> NoneType set_type(...) from builtins.PyCapsule set_type(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, type : str) -> NoneType   set the grid type   class SolvationGrid(SingleGrid)       Method resolution order: SolvationGrid SingleGrid GridBase builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(handle) -> NoneType   2. __init__(handle, rosetta.protocols.qsar.scoring_grid.SolvationGrid) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.SolvationGrid,  : rosetta.protocols.qsar.scoring_grid.SolvationGrid) -> rosetta.protocols.qsar.scoring_grid.SolvationGrid deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.SolvationGrid, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize a json_spirit object to a Interpolator parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.SolvationGrid, tag : rosetta.utility.tag.Tag) -> NoneType refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.SolvationGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t,  : int) -> NoneType   2. refresh(self : rosetta.protocols.qsar.scoring_grid.SolvationGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t) -> NoneType   3. refresh(self : rosetta.protocols.qsar.scoring_grid.SolvationGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t,  : rosetta.utility.vector1_unsigned_long) -> NoneType serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.SolvationGrid) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   serialize the Interpolator to a json_spirit object set_probe_atom_type(...) from builtins.PyCapsule set_probe_atom_type(self : rosetta.protocols.qsar.scoring_grid.SolvationGrid, atom_type : int) -> NoneType Methods inherited from SingleGrid: atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid diffuse_ring(...) from builtins.PyCapsule diffuse_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, width : float, magnitude : float) -> NoneType dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, prefix : str) -> NoneType fill_with_value(...) from builtins.PyCapsule fill_with_value(self : rosetta.protocols.qsar.scoring_grid.SingleGrid,  : float) -> NoneType   the entire grid with some value get_center(...) from builtins.PyCapsule get_center(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_double_t   get the center of the grid get_chain(...) from builtins.PyCapsule get_chain(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   get the chain around which the grid is calculated get_dimensions(...) from builtins.PyCapsule get_dimensions(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_unsigned_long_t   get dimensions of the grid get_grid(...) from builtins.PyCapsule get_grid(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.core.grid.CartGrid_double_t   return a constant reference to the grid get_max_value(...) from builtins.PyCapsule get_max_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the minimum score value in the grid get_min_value(...) from builtins.PyCapsule get_min_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the max score value in the grid get_pdb_coords(...) from builtins.PyCapsule get_pdb_coords(*args, **kwargs) Overloaded function.   1. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : int, y : int, z : int) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates   2. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, gridpt : rosetta.numeric.xyzVector_int_t) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates get_point(...) from builtins.PyCapsule get_point(*args, **kwargs) Overloaded function.   1. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : float, y : float, z : float) -> float   get the value of a single point in the grid based on pdb coordinates   2. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t) -> float   get the value of a single point in the grid based on pdb coordinates get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   return the grids type grid_to_kin(...) from builtins.PyCapsule grid_to_kin(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, out : rosetta.utility.io.ozstream, min_val : float, max_val : float, stride : int) -> NoneType initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t, width : float, resolution : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue) -> bool   check to see if residue is in grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue) -> bool   check to see if residue is in grid score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of a residue using the current grid set_center(...) from builtins.PyCapsule set_center(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t) -> NoneType   set the center of the grid set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, chain : str) -> NoneType   set the chain around which to calculate the grid set_distance_sphere_for_atom(...) from builtins.PyCapsule set_distance_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, atom_shell : float, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_point(...) from builtins.PyCapsule set_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, value : float) -> NoneType set_ring(...) from builtins.PyCapsule set_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, inner_radius : float, outer_radius : float, value : float) -> NoneType set_score_sphere_for_atom(...) from builtins.PyCapsule set_score_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, lj_spline : rosetta.numeric.interpolation.spline.Interpolator, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_sphere(...) from builtins.PyCapsule set_sphere(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, value : float) -> NoneType set_type(...) from builtins.PyCapsule set_type(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, type : str) -> NoneType   set the grid type   class SolvationGridCreator(GridCreator)       Method resolution order: SolvationGridCreator GridCreator builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.SolvationGridCreator,  : rosetta.protocols.qsar.scoring_grid.SolvationGridCreator) -> rosetta.protocols.qsar.scoring_grid.SolvationGridCreator create_grid(...) from builtins.PyCapsule create_grid(*args, **kwargs) Overloaded function.   1. create_grid(self : rosetta.protocols.qsar.scoring_grid.SolvationGridCreator, tag : rosetta.utility.tag.Tag) -> rosetta.protocols.qsar.scoring_grid.GridBase   2. create_grid(rosetta.protocols.qsar.scoring_grid.SolvationGridCreator) -> rosetta.protocols.qsar.scoring_grid.GridBase grid_name(...) from builtins.PyCapsule grid_name() -> str keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.SolvationGridCreator) -> str   class SolvationMetaGrid(GridBase)       Method resolution order: SolvationMetaGrid GridBase builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(handle) -> NoneType   2. __init__(handle, rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid,  : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid) -> rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, residue : rosetta.core.conformation.UltraLightResidue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, residue : rosetta.core.conformation.Residue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize a json spirit Value into a GridBase object dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, prefix : str) -> NoneType   output a BRIX formatted grid.  This really does not work well but is being left for legacy purposes get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid) -> str   get the type of the grid initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, center : rosetta.numeric.xyzVector_double_t, width : float, resolution : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, residue : rosetta.core.conformation.UltraLightResidue) -> bool   determine if all residue atoms are in a grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, residue : rosetta.core.conformation.Residue) -> bool   determine if all residue atoms are in a grid parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, tag : rosetta.utility.tag.Tag) -> NoneType   a grid based on RosettaScripts input refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_id_to_exclude : int) -> NoneType   populate the grid with values based on a passed pose   2. refresh(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t, ligand_chain_ids_to_exclude : rosetta.utility.vector1_unsigned_long) -> NoneType   populate the grid with values based on a passed pose   3. refresh(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t) -> NoneType   populate the grid with values based on a passed pose score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of a residue using the current grid serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   Serialize the GridBase object into a json_spirit Value set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGrid, chain : str) -> NoneType   set the chain the grid applies to   class SolvationMetaGridCreator(GridCreator)       Method resolution order: SolvationMetaGridCreator GridCreator builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGridCreator,  : rosetta.protocols.qsar.scoring_grid.SolvationMetaGridCreator) -> rosetta.protocols.qsar.scoring_grid.SolvationMetaGridCreator create_grid(...) from builtins.PyCapsule create_grid(*args, **kwargs) Overloaded function.   1. create_grid(self : rosetta.protocols.qsar.scoring_grid.SolvationMetaGridCreator, tag : rosetta.utility.tag.Tag) -> rosetta.protocols.qsar.scoring_grid.GridBase   2. create_grid(rosetta.protocols.qsar.scoring_grid.SolvationMetaGridCreator) -> rosetta.protocols.qsar.scoring_grid.GridBase grid_name(...) from builtins.PyCapsule grid_name() -> str keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.SolvationMetaGridCreator) -> str   class VdwGrid(SingleGrid)       Method resolution order: VdwGrid SingleGrid GridBase builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(*args, **kwargs) Overloaded function.   1. __init__(handle) -> NoneType   2. __init__(handle, rosetta.protocols.qsar.scoring_grid.VdwGrid) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.VdwGrid,  : rosetta.protocols.qsar.scoring_grid.VdwGrid) -> rosetta.protocols.qsar.scoring_grid.VdwGrid atom_score(...) from builtins.PyCapsule atom_score(*args, **kwargs) Overloaded function.   1. atom_score(self : rosetta.protocols.qsar.scoring_grid.VdwGrid, residue : rosetta.core.conformation.UltraLightResidue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid   2. atom_score(self : rosetta.protocols.qsar.scoring_grid.VdwGrid, residue : rosetta.core.conformation.Residue, atomno : int, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an atom using the current grid deserialize(...) from builtins.PyCapsule deserialize(self : rosetta.protocols.qsar.scoring_grid.VdwGrid, data : rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) -> NoneType   deserialize a json_spirit object to a Interpolator parse_my_tag(...) from builtins.PyCapsule parse_my_tag(self : rosetta.protocols.qsar.scoring_grid.VdwGrid, tag : rosetta.utility.tag.Tag) -> NoneType refresh(...) from builtins.PyCapsule refresh(*args, **kwargs) Overloaded function.   1. refresh(self : rosetta.protocols.qsar.scoring_grid.VdwGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t,  : int) -> NoneType   2. refresh(self : rosetta.protocols.qsar.scoring_grid.VdwGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t) -> NoneType   3. refresh(self : rosetta.protocols.qsar.scoring_grid.VdwGrid, pose : rosetta.core.pose.Pose, center : rosetta.numeric.xyzVector_double_t,  : rosetta.utility.vector1_unsigned_long) -> NoneType score(...) from builtins.PyCapsule score(*args, **kwargs) Overloaded function.   1. score(self : rosetta.protocols.qsar.scoring_grid.VdwGrid, residue : rosetta.core.conformation.UltraLightResidue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float   return the current score of an UltraLightResidue using the current grid   2. score(self : rosetta.protocols.qsar.scoring_grid.VdwGrid, residue : rosetta.core.conformation.Residue, max_score : float, qsar_map : rosetta.protocols.qsar.qsarMap) -> float serialize(...) from builtins.PyCapsule serialize(rosetta.protocols.qsar.scoring_grid.VdwGrid) -> rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t   serialize the Interpolator to a json_spirit object Methods inherited from SingleGrid: diffuse_ring(...) from builtins.PyCapsule diffuse_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, width : float, magnitude : float) -> NoneType dump_BRIX(...) from builtins.PyCapsule dump_BRIX(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, prefix : str) -> NoneType fill_with_value(...) from builtins.PyCapsule fill_with_value(self : rosetta.protocols.qsar.scoring_grid.SingleGrid,  : float) -> NoneType   the entire grid with some value get_center(...) from builtins.PyCapsule get_center(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_double_t   get the center of the grid get_chain(...) from builtins.PyCapsule get_chain(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   get the chain around which the grid is calculated get_dimensions(...) from builtins.PyCapsule get_dimensions(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.numeric.xyzVector_unsigned_long_t   get dimensions of the grid get_grid(...) from builtins.PyCapsule get_grid(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> rosetta.core.grid.CartGrid_double_t   return a constant reference to the grid get_max_value(...) from builtins.PyCapsule get_max_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the minimum score value in the grid get_min_value(...) from builtins.PyCapsule get_min_value(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> float   get the max score value in the grid get_pdb_coords(...) from builtins.PyCapsule get_pdb_coords(*args, **kwargs) Overloaded function.   1. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : int, y : int, z : int) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates   2. get_pdb_coords(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, gridpt : rosetta.numeric.xyzVector_int_t) -> rosetta.numeric.xyzVector_double_t   get the pdb coordinates based on grid point coordinates get_point(...) from builtins.PyCapsule get_point(*args, **kwargs) Overloaded function.   1. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, x : float, y : float, z : float) -> float   get the value of a single point in the grid based on pdb coordinates   2. get_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t) -> float   get the value of a single point in the grid based on pdb coordinates get_type(...) from builtins.PyCapsule get_type(rosetta.protocols.qsar.scoring_grid.SingleGrid) -> str   return the grids type grid_to_kin(...) from builtins.PyCapsule grid_to_kin(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, out : rosetta.utility.io.ozstream, min_val : float, max_val : float, stride : int) -> NoneType initialize(...) from builtins.PyCapsule initialize(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t, width : float, resolution : float) -> NoneType   initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). is_in_grid(...) from builtins.PyCapsule is_in_grid(*args, **kwargs) Overloaded function.   1. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.UltraLightResidue) -> bool   check to see if residue is in grid   2. is_in_grid(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, residue : rosetta.core.conformation.Residue) -> bool   check to see if residue is in grid set_center(...) from builtins.PyCapsule set_center(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, center : rosetta.numeric.xyzVector_double_t) -> NoneType   set the center of the grid set_chain(...) from builtins.PyCapsule set_chain(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, chain : str) -> NoneType   set the chain around which to calculate the grid set_distance_sphere_for_atom(...) from builtins.PyCapsule set_distance_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, atom_shell : float, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_point(...) from builtins.PyCapsule set_point(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, value : float) -> NoneType set_ring(...) from builtins.PyCapsule set_ring(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, inner_radius : float, outer_radius : float, value : float) -> NoneType set_score_sphere_for_atom(...) from builtins.PyCapsule set_score_sphere_for_atom(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, lj_spline : rosetta.numeric.interpolation.spline.Interpolator, coords : rosetta.numeric.xyzVector_double_t, cutoff : float) -> NoneType set_sphere(...) from builtins.PyCapsule set_sphere(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, coords : rosetta.numeric.xyzVector_double_t, radius : float, value : float) -> NoneType set_type(...) from builtins.PyCapsule set_type(self : rosetta.protocols.qsar.scoring_grid.SingleGrid, type : str) -> NoneType   set the grid type   class VdwGridCreator(GridCreator)       Method resolution order: VdwGridCreator GridCreator builtins.object Methods defined here: __init__(...) from builtins.PyCapsule __init__(handle) -> NoneType __new__(*args, **kwargs) from builtins.type Create and return a new object.  See help(type) for accurate signature. assign(...) from builtins.PyCapsule assign(self : rosetta.protocols.qsar.scoring_grid.VdwGridCreator,  : rosetta.protocols.qsar.scoring_grid.VdwGridCreator) -> rosetta.protocols.qsar.scoring_grid.VdwGridCreator create_grid(...) from builtins.PyCapsule create_grid(*args, **kwargs) Overloaded function.   1. create_grid(self : rosetta.protocols.qsar.scoring_grid.VdwGridCreator, tag : rosetta.utility.tag.Tag) -> rosetta.protocols.qsar.scoring_grid.GridBase   2. create_grid(rosetta.protocols.qsar.scoring_grid.VdwGridCreator) -> rosetta.protocols.qsar.scoring_grid.GridBase grid_name(...) from builtins.PyCapsule grid_name() -> str keyname(...) from builtins.PyCapsule keyname(rosetta.protocols.qsar.scoring_grid.VdwGridCreator) -> str