rpxdock.geom package

Submodules

rpxdock.geom.bcc module

class rpxdock.geom.bcc.BCC3

Bases: pybind11_builtins.pybind11_object

keys(self: rpxdock.geom.bcc.BCC3, arg0: numpy.ndarray[float64[m, n], flags.writeable, flags.c_contiguous]) → numpy.ndarray[uint64[m, 1]]

property lower

neighbor_radius_square_cut(self: rpxdock.geom.bcc.BCC3, radius: int, extrahalf: bool = False) → int

neighbor_sphere_radius_square_cut(self: rpxdock.geom.bcc.BCC3, radius: int, extrahalf: bool = False) → int

neighbors_3(self: rpxdock.geom.bcc.BCC3, index: int, radius: int = 1, extrahalf: bool = False, sphere: bool = True) → numpy.ndarray[uint64[m, 1]]

get indices of neighboring cells

neighbors_3_dist(self: rpxdock.geom.bcc.BCC3, index: int, radius: int = 1, extrahalf: bool = False, sphere: bool = True) → tuple

get indices of neighboring cells

neighbors_6_3_dist(self: rpxdock::geom::BCC<6, double, unsigned long>, index: int, radius: int = 1, extrahalf: bool = False, oddlast3: bool = True, sphere: bool = True) → tuple

get indices of neighboring cells, last3 dims only +-1

property nside

property upper

vals(self: rpxdock.geom.bcc.BCC3, arg0: numpy.ndarray[uint64[m, 1], flags.writeable]) → numpy.ndarray[float64[m, n]]

property width

class rpxdock.geom.bcc.BCC3_float

Bases: pybind11_builtins.pybind11_object

keys(self: rpxdock.geom.bcc.BCC3_float, arg0: numpy.ndarray[float32[m, n], flags.writeable, flags.c_contiguous]) → numpy.ndarray[uint64[m, 1]]

property lower

neighbor_radius_square_cut(self: rpxdock.geom.bcc.BCC3_float, radius: int, extrahalf: bool = False) → int

neighbor_sphere_radius_square_cut(self: rpxdock.geom.bcc.BCC3_float, radius: int, extrahalf: bool = False) → int

neighbors_3(self: rpxdock.geom.bcc.BCC3_float, index: int, radius: int = 1, extrahalf: bool = False, sphere: bool = True) → numpy.ndarray[uint64[m, 1]]

get indices of neighboring cells

neighbors_3_dist(self: rpxdock.geom.bcc.BCC3_float, index: int, radius: int = 1, extrahalf: bool = False, sphere: bool = True) → tuple

get indices of neighboring cells

neighbors_6_3_dist(self: rpxdock::geom::BCC<6, float, unsigned long>, index: int, radius: int = 1, extrahalf: bool = False, oddlast3: bool = True, sphere: bool = True) → tuple

get indices of neighboring cells, last3 dims only +-1

property nside

property upper

vals(self: rpxdock.geom.bcc.BCC3_float, arg0: numpy.ndarray[uint64[m, 1], flags.writeable]) → numpy.ndarray[float32[m, n]]

property width

class rpxdock.geom.bcc.BCC6

Bases: pybind11_builtins.pybind11_object

keys(self: rpxdock.geom.bcc.BCC6, arg0: numpy.ndarray[float64[m, n], flags.writeable, flags.c_contiguous]) → numpy.ndarray[uint64[m, 1]]

property lower

neighbor_radius_square_cut(self: rpxdock.geom.bcc.BCC6, radius: int, extrahalf: bool = False) → int

neighbor_sphere_radius_square_cut(self: rpxdock.geom.bcc.BCC6, radius: int, extrahalf: bool = False) → int

neighbors_3_dist(self: rpxdock.geom.bcc.BCC3, index: int, radius: int = 1, extrahalf: bool = False, sphere: bool = True) → tuple

get indices of neighboring cells

neighbors_6_3(self: rpxdock.geom.bcc.BCC6, index: int, radius: int = 1, extrahalf: bool = False, oddlast3: bool = True, sphere: bool = True) → numpy.ndarray[uint64[m, 1]]

get indices of neighboring cells, last3 dims only +-1

neighbors_6_3_dist(self: rpxdock.geom.bcc.BCC6, index: int, radius: int = 1, extrahalf: bool = False, oddlast3: bool = True, sphere: bool = True) → tuple

get indices of neighboring cells, last3 dims only +-1

property nside

property upper

vals(self: rpxdock.geom.bcc.BCC6, arg0: numpy.ndarray[uint64[m, 1], flags.writeable]) → numpy.ndarray[float64[m, n]]

property width

class rpxdock.geom.bcc.BCC6_float

Bases: pybind11_builtins.pybind11_object

keys(self: rpxdock.geom.bcc.BCC6_float, arg0: numpy.ndarray[float32[m, n], flags.writeable, flags.c_contiguous]) → numpy.ndarray[uint64[m, 1]]

property lower

neighbor_radius_square_cut(self: rpxdock.geom.bcc.BCC6_float, radius: int, extrahalf: bool = False) → int

neighbor_sphere_radius_square_cut(self: rpxdock.geom.bcc.BCC6_float, radius: int, extrahalf: bool = False) → int

neighbors_3_dist(self: rpxdock.geom.bcc.BCC3_float, index: int, radius: int = 1, extrahalf: bool = False, sphere: bool = True) → tuple

get indices of neighboring cells

neighbors_6_3(self: rpxdock.geom.bcc.BCC6_float, index: int, radius: int = 1, extrahalf: bool = False, oddlast3: bool = True, sphere: bool = True) → numpy.ndarray[uint64[m, 1]]

get indices of neighboring cells, last3 dims only +-1

neighbors_6_3_dist(self: rpxdock.geom.bcc.BCC6_float, index: int, radius: int = 1, extrahalf: bool = False, oddlast3: bool = True, sphere: bool = True) → tuple

get indices of neighboring cells, last3 dims only +-1

property nside

property upper

vals(self: rpxdock.geom.bcc.BCC6_float, arg0: numpy.ndarray[uint64[m, 1], flags.writeable]) → numpy.ndarray[float32[m, n]]

property width

rpxdock.geom.miniball module

rpxdock.geom.miniball.miniball(arg0: numpy.ndarray[float64[m, n], flags.writeable, flags.c_contiguous]) → numpy.ndarray[float64[m, 1]]

rpxdock.geom.miniball.miniball_test(arg0: int, arg1: int, arg2: bool) → bool

rpxdock.geom.porosity module

rpxdock.geom.porosity.sphere_porosity(ca, sym, **kw)

rpxdock.geom.primitive_test module

rpxdock.geom.primitive_test.TEST_geom_primitive_sphere() → bool

rpxdock.geom.primitive_test.TEST_geom_primitive_welzl_bounding_sphere() → bool

rpxdock.geom.sym module

rpxdock.geom.sym.symframes(sym, pos=None, axis=[0, 0, 1], **kw)

rpxdock.geom.xform_dist module

rpxdock.geom.xform_dist.xform_dist2_split(*args, **kwargs)

Overloaded function.

1. xform_dist2_split(arg0: numpy.ndarray[float32], arg1: numpy.ndarray[float32], arg2: float) -> tuple

2. xform_dist2_split(arg0: numpy.ndarray[float64], arg1: numpy.ndarray[float64], arg2: float) -> tuple

Module contents

rpxdock.geom.xform_dist2(*args)