schrodinger.application.matsci.cctbx.rot_mx module¶

Operations on rotation matrices.

schrodinger.application.matsci.cctbx.rot_mx.basis_of_mirror_plane_with_normal(u)¶: Primitive setting assumed

schrodinger.application.matsci.cctbx.rot_mx.back_substitution_int(re_mx, sol=None)¶

schrodinger.application.matsci.cctbx.rot_mx.homog_rank_2(re_mx)¶

class schrodinger.application.matsci.cctbx.rot_mx.parse_string(operator)¶

Bases: object

__init__(operator)¶

string()¶

parse_symm_op()¶

class schrodinger.application.matsci.cctbx.rot_mx.tr_vec(*args)¶

Bases: object

sg_t_den = 12¶

__init__(*args)¶

den()¶: Get denominator of the rotation matrix.

num()¶: Get rotation matrix.

is_valid()¶: Check if the matrix is valid. True only if den() != 0.

is_zero()¶: True only if all elements of the numertor are equal to zero.

cancel()¶

copy()¶

new_denominator(new_den)¶

scale(fac)¶

divide(rhs)¶

minus(rhs)¶

as_double()¶

class schrodinger.application.matsci.cctbx.rot_mx.rot_mx(*args)¶

Bases: object

3x3 rotation matrix. The elements of the matrix are stored as integers and a common denominator. The actual value of an element is obtained by dividing the integer number by the denominator.

__init__(*args)¶

Initialize matrix.

See cctbx/sgtbx/rot_mx.h for more documentation

den()¶: Get denominator of the rotation matrix.

num()¶: Get rotation matrix.

is_valid()¶: Check if the matrix is valid. True only if den() != 0.

is_unit_mx()¶

minus_unit_mx()¶

new_denominator(new_den)¶

matrix_cofactor()¶

copy(transpose=False, minus=False)¶

scale(fac)¶

determinant()¶

transpose()¶

inverse()¶

cancel()¶

inverse_cancel()¶

opdiv(rhs)¶

divide(rhs)¶

multiply(rhs)¶

oper_multiply(rhs)¶

as_double()¶

type()¶

order(type_in=0)¶

accumulate(type_in=0)¶

info()¶

class schrodinger.application.matsci.cctbx.rot_mx.rot_mx_info(rot_mx_in)¶

Bases: object

__init__(rot_mx_in)¶

type()¶

ev()¶

basis_of_invariant()¶

sense_of_rotation(rot_mx, type_, ev)¶

sense()¶

class schrodinger.application.matsci.cctbx.rot_mx.rt_mx(*args)¶

Bases: object

__init__(*args)¶

r()¶

t()¶

is_unit_mx()¶

t_intrinsic_part()¶

t_location_part(wi)¶

class schrodinger.application.matsci.cctbx.rot_mx.translation_part_info(rt_mx)¶

Bases: object

__init__(rt_mx)¶

intrinsic_part()¶

location_part()¶

origin_shift()¶