100 lines
3.4 KiB
Python
100 lines
3.4 KiB
Python
from math import pi
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try:
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from numpy import matrix, hstack
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from numpy.linalg import norm
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except ImportError:
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from numjy import matrix, hstack
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from numjy.linalg import norm
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from math import pi, sin, cos, tan, acos, atan2, asin, sqrt, atan
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from diffcalc.util import DiffcalcException, bound, angle_between_vectors
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from diffcalc.util import cross3, z_rotation, x_rotation, dot3
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SMALL = 1e-7
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TODEG = 180 / pi
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class YouReference(object):
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def __init__(self, get_UB):
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self.get_UB = get_UB # callable
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self._n_phi_configured = None
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self._n_hkl_configured = None
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self._set_n_phi_configured(matrix('0; 0; 1'))
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def _set_n_phi_configured(self, n_phi):
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self._n_phi_configured = n_phi
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self._n_hkl_configured = None
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def _get_n_phi_configured(self):
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return self._n_phi_configured
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n_phi_configured = property(_get_n_phi_configured, _set_n_phi_configured)
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def _set_n_hkl_configured(self, n_hkl):
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self._n_phi_configured = None
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self._n_hkl_configured = n_hkl
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def _get_n_hkl_configured(self):
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return self._n_hkl_configured
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n_hkl_configured = property(_get_n_hkl_configured, _set_n_hkl_configured)
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@property
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def n_phi(self):
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n_phi = (self.get_UB() * self._n_hkl_configured if self._n_phi_configured is None
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else self._n_phi_configured)
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return n_phi / norm(n_phi)
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@property
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def n_hkl(self):
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n_hkl = (self.get_UB().I * self._n_phi_configured if self._n_hkl_configured is None
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else self._n_hkl_configured)
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return n_hkl / norm(n_hkl)
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def _pretty_vector(self, m):
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return ' '.join([('% 9.5f' % e).rjust(9) for e in m.T.tolist()[0]])
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def repr_lines(self, ub_calculated, WIDTH=9):
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SET_LABEL = ' <- set'
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lines = []
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if self._n_phi_configured is not None:
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nphi_label = SET_LABEL
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nhkl_label = ''
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elif self._n_hkl_configured is not None:
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nphi_label = ''
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nhkl_label = SET_LABEL
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else:
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raise AssertionError("Neither a manual n_phi nor n_hkl is configured")
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if ub_calculated:
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lines.append(" n_phi:".ljust(WIDTH) + self._pretty_vector(self.n_phi) + nphi_label)
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lines.append(" n_hkl:".ljust(WIDTH) + self._pretty_vector(self.n_hkl) + nhkl_label)
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rotation_axis = cross3(matrix('0; 0; 1'), self.n_phi)
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if abs(norm(rotation_axis)) < SMALL:
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lines.append(" miscut:".ljust(WIDTH) + " None")
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else:
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rotation_axis = rotation_axis * (1 / norm(rotation_axis))
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cos_rotation_angle = dot3(matrix('0; 0; 1'), self.n_phi)
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rotation_angle = acos(cos_rotation_angle)
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lines.append(" miscut:")
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lines.append(" angle:".ljust(WIDTH) + "% 9.5f" % (rotation_angle * TODEG))
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lines.append(" axis:".ljust(WIDTH) + self._pretty_vector(rotation_axis))
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else: # no ub calculated
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if self._n_phi_configured is not None:
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lines.append(" n_phi:".ljust(WIDTH) + self._pretty_vector(self._n_phi_configured) + SET_LABEL)
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elif self._n_hkl_configured is not None:
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lines.append(" n_hkl:".ljust(WIDTH) + self._pretty_vector(self._n_hkl_configured) + SET_LABEL)
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return lines
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