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