tas.py 38.8 KB
 Tobias WEBER committed Nov 19, 2019 1 ``````#!/usr/bin/env python `````` Tobias WEBER committed Aug 02, 2018 2 ``````# `````` Tobias WEBER committed Jun 29, 2019 3 ``````# calculates TAS angles from rlu `````` Tobias WEBER committed Aug 02, 2018 4 5 ``````# @author Tobias Weber # @date 1-aug-18 `````` Tobias WEBER committed Nov 18, 2019 6 ``````# @license GPLv3, see 'LICENSE' file `````` Tobias WEBER committed Aug 02, 2018 7 8 ``````# `````` Tobias WEBER committed Nov 19, 2019 9 ``````import sys `````` Tobias WEBER committed Aug 02, 2018 10 `````` `````` Tobias WEBER committed Nov 19, 2019 11 12 13 14 ``````try: import numpy as np import numpy.linalg as la except ImportError: `````` Tobias WEBER committed Sep 29, 2020 15 `````` print("Numpy could not be imported!") `````` Tobias WEBER committed Nov 19, 2019 16 `````` exit(-1) `````` Tobias WEBER committed Aug 02, 2018 17 `````` `````` Tobias WEBER committed Aug 04, 2018 18 ``````use_scipy = False `````` Tobias WEBER committed Oct 22, 2018 19 `````` `````` Tobias WEBER committed Aug 04, 2018 20 `````` `````` Tobias WEBER committed Aug 04, 2018 21 22 ``````# ----------------------------------------------------------------------------- # rotate a vector around an axis using Rodrigues' formula `````` Tobias WEBER committed Apr 07, 2021 23 ``````# see https://en.wikipedia.org/wiki/Rodrigues%27_rotation_formula `````` Tobias WEBER committed Aug 04, 2018 24 25 26 27 28 29 30 31 32 ``````def rotate(_axis, vec, phi): axis = _axis / la.norm(_axis) s = np.sin(phi) c = np.cos(phi) return c*vec + (1.-c)*np.dot(vec, axis)*axis + s*np.cross(axis, vec) `````` Tobias WEBER committed Aug 04, 2018 33 ``````# get metric from crystal B matrix `````` Tobias WEBER committed Feb 26, 2019 34 ``````# basis vectors are in the columns of B, i.e. the second index `````` Tobias WEBER committed Feb 01, 2021 35 ``````# see (Arens 2015), p. 815 `````` Tobias WEBER committed Aug 04, 2018 36 ``````def get_metric(B): `````` Tobias WEBER committed Mar 04, 2019 37 38 `````` #return np.einsum("ij,ik -> jk", B, B) return np.dot(np.transpose(B), B) `````` Tobias WEBER committed Aug 04, 2018 39 40 `````` `````` Tobias WEBER committed Feb 02, 2021 41 ``````# cross product in fractional coordinates: c^l = eps_ijk g^li a^j b^k `````` Tobias WEBER committed Apr 07, 2021 42 ``````# see (Arens 2015), p. 815 `````` Tobias WEBER committed Aug 04, 2018 43 44 45 46 47 48 ``````def cross(a, b, B): # levi-civita in fractional coordinates def levi(i,j,k, B): M = np.array([B[:,i], B[:,j], B[:,k]]) return la.det(M) `````` Tobias WEBER committed Aug 04, 2018 49 `````` metric_inv = la.inv(get_metric(B)) `````` Tobias WEBER committed Apr 07, 2021 50 51 52 53 `````` eps = [[[ levi(i,j,k, B) for k in range(0,3) ] for j in range(0,3) ] for i in range(0,3) ] `````` Tobias WEBER committed Aug 04, 2018 54 `````` return np.einsum("ijk,j,k,li -> l", eps, a, b, metric_inv) `````` Tobias WEBER committed Aug 04, 2018 55 56 57 `````` # dot product in fractional coordinates `````` Tobias WEBER committed Apr 07, 2021 58 ``````# see (Arens 2015), p. 808 `````` Tobias WEBER committed Aug 04, 2018 59 60 ``````def dot(a, b, metric): return np.dot(a, np.dot(metric, b)) `````` Tobias WEBER committed Sep 04, 2018 61 62 63 `````` # angle between peaks in fractional coordinates `````` Tobias WEBER committed Feb 01, 2021 64 ``````# see (Arens 2015), p. 808 `````` Tobias WEBER committed Sep 04, 2018 65 66 67 68 69 ``````def angle(a, b, metric): len_a = np.sqrt(dot(a, a, metric)) len_b = np.sqrt(dot(b, b, metric)) c = dot(a, b, metric) / (len_a * len_b) `````` Tobias WEBER committed Sep 29, 2020 70 71 72 73 74 75 76 77 78 `````` # check for rounding errors if c > 1.: #print("arccos precision overflow: " + str(c) + ".") c = 1. if c < -1.: #print("arccos precision underflow: " + str(c) + ".") c = -1. `````` Tobias WEBER committed Sep 04, 2018 79 `````` return np.arccos(c) `````` Tobias WEBER committed Aug 04, 2018 80 81 82 ``````# ----------------------------------------------------------------------------- `````` Tobias WEBER committed Aug 04, 2018 83 84 ``````# ----------------------------------------------------------------------------- if use_scipy: `````` Tobias WEBER committed Nov 19, 2019 85 86 87 88 89 90 `````` try: import scipy as sp import scipy.constants as co except ImportError: print("Scipy could not be imported!") exit(-1) `````` Tobias WEBER committed Aug 04, 2018 91 92 93 94 `````` hbar_in_meVs = co.Planck/co.elementary_charge*1000./2./np.pi E_to_k2 = 2.*co.neutron_mass/hbar_in_meVs**2. / co.elementary_charge*1000. * 1e-20 else: `````` Tobias WEBER committed Apr 13, 2021 95 `````` E_to_k2 = 0.482596423544 # calculated with scipy, using the formula above `````` Tobias WEBER committed Aug 04, 2018 96 `````` `````` Tobias WEBER committed Jul 31, 2019 97 ``````k2_to_E = 1./E_to_k2 `````` Tobias WEBER committed Aug 04, 2018 98 ``````# ----------------------------------------------------------------------------- `````` Tobias WEBER committed Aug 02, 2018 99 100 `````` `````` Tobias WEBER committed Aug 04, 2018 101 102 ``````# ----------------------------------------------------------------------------- # mono (or ana) k -> A1 & A2 angles (or A5 & A6) `````` Tobias WEBER committed Aug 02, 2018 103 104 105 106 107 108 ``````def get_a1a2(k, d): s = np.pi/(d*k) a1 = np.arcsin(s) return [a1, 2.*a1] `````` Tobias WEBER committed Aug 04, 2018 109 ``````# a1 angle (or a5) -> mono (or ana) k `````` Tobias WEBER committed Aug 04, 2018 110 111 112 113 114 115 116 117 ``````def get_monok(theta, d): s = np.sin(theta) k = np.pi/(d*s) return k # ----------------------------------------------------------------------------- # ----------------------------------------------------------------------------- `````` Tobias WEBER committed Aug 04, 2018 118 ``````# scattering angle a4 `````` Tobias WEBER committed Aug 02, 2018 119 120 121 122 123 ``````def get_a4(ki, kf, Q): c = (ki**2. + kf**2. - Q**2.) / (2.*ki*kf) return np.arccos(c) `````` Tobias WEBER committed Aug 04, 2018 124 ``````# get |Q| from ki, kf and a4 `````` Tobias WEBER committed Aug 04, 2018 125 126 127 128 129 130 131 ``````def get_Q(ki, kf, a4): c = np.cos(a4) return np.sqrt(ki**2. + kf**2. - c*(2.*ki*kf)) # ----------------------------------------------------------------------------- # ----------------------------------------------------------------------------- `````` Tobias WEBER committed Aug 04, 2018 132 ``````# angle enclosed by ki and Q `````` Tobias WEBER committed Feb 25, 2019 133 ``````def get_psi(ki, kf, Q, sense=1.): `````` Tobias WEBER committed Aug 02, 2018 134 `````` c = (ki**2. + Q**2. - kf**2.) / (2.*ki*Q) `````` Tobias WEBER committed Feb 25, 2019 135 `````` return sense*np.arccos(c) `````` Tobias WEBER committed Aug 02, 2018 136 137 `````` `````` Tobias WEBER committed Aug 04, 2018 138 ``````# crystallographic A matrix converting fractional to lab coordinates `````` Tobias WEBER committed Apr 07, 2021 139 ``````# see https://de.wikipedia.org/wiki/Fraktionelle_Koordinaten `````` Tobias WEBER committed Aug 02, 2018 140 141 ``````def get_A(lattice, angles): cs = np.cos(angles) `````` Tobias WEBER committed Apr 13, 2021 142 `````` s1 = np.sin(angles[1]) `````` Tobias WEBER committed Aug 02, 2018 143 144 145 146 147 148 `````` s2 = np.sin(angles[2]) a = lattice[0] * np.array([1, 0, 0]) b = lattice[1] * np.array([cs[2], s2, 0]) c = lattice[2] * np.array([cs[1], \ (cs[0]-cs[1]*cs[2]) / s2, \ `````` Tobias WEBER committed Apr 13, 2021 149 `````` np.sqrt(s1*s1 - ((cs[0] - cs[2]*cs[1])/s2)**2.)]) `````` Tobias WEBER committed Aug 02, 2018 150 `````` `````` Tobias WEBER committed Feb 26, 2019 151 `````` # the real-space basis vectors form the columns of the A matrix `````` Tobias WEBER committed Aug 02, 2018 152 153 154 `````` return np.transpose(np.array([a, b, c])) `````` Tobias WEBER committed Aug 04, 2018 155 ``````# crystallographic B matrix converting rlu to 1/A `````` Tobias WEBER committed Feb 26, 2019 156 ``````# the reciprocal-space basis vectors form the columns of the B matrix `````` Tobias WEBER committed Aug 02, 2018 157 158 159 160 161 162 ``````def get_B(lattice, angles): A = get_A(lattice, angles) B = 2.*np.pi * np.transpose(la.inv(A)) return B `````` Tobias WEBER committed Oct 26, 2018 163 ``````# UB orientation matrix `````` Tobias WEBER committed Apr 07, 2021 164 ``````# see https://dx.doi.org/10.1107/S0021889805004875 `````` Tobias WEBER committed Oct 26, 2018 165 166 167 168 169 170 171 172 173 174 175 176 177 ``````def get_UB(B, orient1_rlu, orient2_rlu, orientup_rlu): orient1_invA = np.dot(B, orient1_rlu) orient2_invA = np.dot(B, orient2_rlu) orientup_invA = np.dot(B, orientup_rlu) orient1_invA = orient1_invA / la.norm(orient1_invA) orient2_invA = orient2_invA / la.norm(orient2_invA) orientup_invA = orientup_invA / la.norm(orientup_invA) U_invA = np.array([orient1_invA, orient2_invA, orientup_invA]) UB = np.dot(U_invA, B) return UB `````` Tobias WEBER committed Feb 25, 2019 178 `````` `````` Tobias WEBER committed Aug 04, 2018 179 ``````# a3 & a4 angles `````` Tobias WEBER committed Nov 19, 2019 180 ``````def get_a3a4(ki, kf, Q_rlu, orient_rlu, orient_up_rlu, B, sense_sample=1., a3_offs=np.pi): `````` Tobias WEBER committed Aug 04, 2018 181 `````` metric = get_metric(B) `````` Tobias WEBER committed Apr 07, 2021 182 `````` #print("Metric: " + str(metric)) `````` Tobias WEBER committed Aug 02, 2018 183 `````` `````` Tobias WEBER committed Aug 04, 2018 184 `````` # angle xi between Q and orientation reflex `````` Tobias WEBER committed Sep 04, 2018 185 `````` xi = angle(Q_rlu, orient_rlu, metric) `````` Tobias WEBER committed Aug 04, 2018 186 187 188 189 `````` # sign of xi if dot(cross(orient_rlu, Q_rlu, B), orient_up_rlu, metric) < 0.: xi = -xi `````` Tobias WEBER committed Aug 02, 2018 190 `````` `````` Tobias WEBER committed Oct 25, 2018 191 `````` # length of Q `````` Tobias WEBER committed Sep 04, 2018 192 193 `````` Qlen = np.sqrt(dot(Q_rlu, Q_rlu, metric)) `````` Tobias WEBER committed Oct 25, 2018 194 195 196 197 `````` # distance to plane up_len = np.sqrt(dot(orient_up_rlu, orient_up_rlu, metric)) dist_Q_plane = dot(Q_rlu, orient_up_rlu, metric) / up_len `````` Tobias WEBER committed Aug 04, 2018 198 `````` # angle psi enclosed by ki and Q `````` Tobias WEBER committed Feb 25, 2019 199 `````` psi = get_psi(ki, kf, Qlen, sense_sample) `````` Tobias WEBER committed Aug 02, 2018 200 `````` `````` Tobias WEBER committed Aug 04, 2018 201 `````` a3 = - psi - xi + a3_offs `````` Tobias WEBER committed Aug 02, 2018 202 203 `````` a4 = get_a4(ki, kf, Qlen) `````` Tobias WEBER committed Oct 25, 2018 204 `````` return [a3, a4, dist_Q_plane] `````` Tobias WEBER committed Aug 02, 2018 205 206 `````` `````` Tobias WEBER committed Nov 19, 2019 207 ``````def get_hkl(ki, kf, a3, Qlen, orient_rlu, orient_up_rlu, B, sense_sample=1., a3_offs=np.pi): `````` Tobias WEBER committed Aug 04, 2018 208 209 `````` B_inv = la.inv(B) `````` Tobias WEBER committed Aug 04, 2018 210 `````` # angle enclosed by ki and Q `````` Tobias WEBER committed Feb 25, 2019 211 `````` psi = get_psi(ki, kf, Qlen, sense_sample) `````` Tobias WEBER committed Aug 04, 2018 212 `````` `````` Tobias WEBER committed Aug 04, 2018 213 `````` # angle between Q and orientation reflex `````` Tobias WEBER committed Aug 04, 2018 214 215 `````` xi = - a3 + a3_offs - psi `````` Tobias WEBER committed Aug 04, 2018 216 217 `````` Q_lab = rotate(np.dot(B, orient_up_rlu), np.dot(B, orient_rlu*Qlen), xi) Q_lab *= Qlen / la.norm(Q_lab) `````` Tobias WEBER committed Aug 04, 2018 218 219 220 221 222 223 224 `````` Q_rlu = np.dot(B_inv, Q_lab) return Q_rlu # ----------------------------------------------------------------------------- # ----------------------------------------------------------------------------- `````` Tobias WEBER committed Aug 04, 2018 225 ``````# get ki from kf and energy transfer `````` Tobias WEBER committed Aug 02, 2018 226 227 228 229 ``````def get_ki(kf, E): return np.sqrt(kf**2. + E_to_k2*E) `````` Tobias WEBER committed Aug 04, 2018 230 ``````# get kf from ki and energy transfer `````` Tobias WEBER committed Aug 02, 2018 231 232 233 234 ``````def get_kf(ki, E): return np.sqrt(ki**2. - E_to_k2*E) `````` Tobias WEBER committed Aug 04, 2018 235 ``````# get energy transfer from ki and kf `````` Tobias WEBER committed Aug 04, 2018 236 237 238 ``````def get_E(ki, kf): return (ki**2. - kf**2.) / E_to_k2 # ----------------------------------------------------------------------------- `````` Tobias WEBER committed Nov 19, 2019 239 240 241 `````` `````` Tobias WEBER committed Aug 28, 2020 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 ``````# ----------------------------------------------------------------------------- # get the difference in tas angles for two positions def get_angle_deltas(ki1, kf1, Q_rlu1, di1, df1, \ ki2, kf2, Q_rlu2, di2, df2, \ orient_rlu, orient_up_rlu, B, sense_sample=1., a3_offs=np.pi): # position 1 [a1_1, a2_1] = get_a1a2(ki1, di1) [a5_1, a6_1] = get_a1a2(kf1, df1) [a3_1, a4_1, dist_Q_plane_1] = get_a3a4(ki1, kf1, Q_rlu1, orient_rlu, orient_up_rlu, B, sense_sample, a3_offs) # position 2 [a1_2, a2_2] = get_a1a2(ki2, di2) [a5_2, a6_2] = get_a1a2(kf2, df2) [a3_2, a4_2, dist_Q_plane_2] = get_a3a4(ki2, kf2, Q_rlu2, orient_rlu, orient_up_rlu, B, sense_sample, a3_offs) `````` Tobias WEBER committed Aug 28, 2020 258 `````` return [a1_2-a1_1, a2_2-a2_1, a3_2-a3_1, a4_2-a4_1, a5_2-a5_1, a6_2-a6_1, dist_Q_plane_1, dist_Q_plane_2] `````` Tobias WEBER committed Aug 28, 2020 259 260 261 262 263 264 265 `````` # get the instrument driving time def driving_time(deltas, rads_per_times): times = np.abs(deltas) / rads_per_times return np.max(times) `````` Tobias WEBER committed Aug 28, 2020 266 267 268 269 ``````# ----------------------------------------------------------------------------- `````` Tobias WEBER committed Nov 19, 2019 270 271 272 273 274 275 `````` # ----------------------------------------------------------------------------- # GUI # ----------------------------------------------------------------------------- `````` Tobias WEBER committed Nov 20, 2019 276 ``````class TasGUI: `````` Tobias WEBER committed Nov 19, 2019 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 `````` B = np.array([[1,0,0], [0,1,0], [0,0,1]]) orient_rlu = np.array([1,0,0]) orient2_rlu = np.array([0,1,0]) orient_up_rlu = np.array([0,0,1]) g_eps = 1e-4 a3_offs = np.pi # ----------------------------------------------------------------------------- # helpers def getfloat(self, str): try: return float(str) except ValueError: return 0. # ----------------------------------------------------------------------------- # ----------------------------------------------------------------------------- # crystal tab def xtalChanged(self): lattice = np.array([self.getfloat(self.editA.text()), self.getfloat(self.editB.text()), self.getfloat(self.editC.text())]) angles = np.array([self.getfloat(self.editAlpha.text()), self.getfloat(self.editBeta.text()), self.getfloat(self.editGamma.text())]) self.orient_rlu = np.array([self.getfloat(self.editAx.text()), self.getfloat(self.editAy.text()), self.getfloat(self.editAz.text())]) self.orient2_rlu = np.array([self.getfloat(self.editBx.text()), self.getfloat(self.editBy.text()), self.getfloat(self.editBz.text())]) try: self.B = get_B(lattice, angles/180.*np.pi) invB = la.inv(self.B) metric = get_metric(self.B) ang = angle(self.orient_rlu, self.orient2_rlu, metric) self.orient_up_rlu = cross(self.orient_rlu, self.orient2_rlu, self.B) self.orient_up_rlu_norm = self.orient_up_rlu / la.norm(self.orient_up_rlu) UB = get_UB(self.B, self.orient_rlu, self.orient2_rlu, self.orient_up_rlu) invUB = la.inv(UB) self.editBMat.setPlainText("Scattering plane normal: %s rlu.\n" % str(self.orient_up_rlu_norm) \ +"Angle between orientation vectors 1 and 2: %.4g deg.\n" % (ang/np.pi*180.) \ +"\nB =\n%10.4f %10.4f %10.4f\n%10.4f %10.4f %10.4f\n%10.4f %10.4f %10.4f\n" \ % (self.B[0,0],self.B[0,1],self.B[0,2], self.B[1,0],self.B[1,1],self.B[1,2], self.B[2,0],self.B[2,1],self.B[2,2]) \ +"\nB^(-1) =\n%10.4f %10.4f %10.4f\n%10.4f %10.4f %10.4f\n%10.4f %10.4f %10.4f\n" \ % (invB[0,0],invB[0,1],invB[0,2], invB[1,0],invB[1,1],invB[1,2], invB[2,0],invB[2,1],invB[2,2]) \ +"\nUB =\n%10.4f %10.4f %10.4f\n%10.4f %10.4f %10.4f\n%10.4f %10.4f %10.4f\n" \ % (UB[0,0],UB[0,1],UB[0,2], UB[1,0],UB[1,1],UB[1,2], UB[2,0],UB[2,1],UB[2,2]) \ +"\n(UB)^(-1) =\n%10.4f %10.4f %10.4f\n%10.4f %10.4f %10.4f\n%10.4f %10.4f %10.4f\n" \ % (invUB[0,0],invUB[0,1],invUB[0,2], invUB[1,0],invUB[1,1],invUB[1,2], invUB[2,0],invUB[2,1],invUB[2,2]) \ ) except (ArithmeticError, la.LinAlgError) as err: self.editBMat.setPlainText("invalid") `````` Tobias WEBER committed Aug 28, 2020 330 `````` `````` Tobias WEBER committed Nov 19, 2019 331 `````` self.QChanged() `````` Tobias WEBER committed Aug 28, 2020 332 333 `````` self.QChanged_angles() `````` Tobias WEBER committed Nov 19, 2019 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 `````` def planeChanged(self): self.xtalChanged() #self.QChanged() # ----------------------------------------------------------------------------- # ----------------------------------------------------------------------------- # tas tab def TASChanged(self): a1 = self.getfloat(self.editA1.text()) / 180. * np.pi a2 = a1 * 2. a3 = self.getfloat(self.editA3.text()) / 180. * np.pi a4 = self.getfloat(self.editA4.text()) / 180. * np.pi a5 = self.getfloat(self.editA5.text()) / 180. * np.pi a6 = a5 * 2. dmono = self.getfloat(self.editDm.text()) dana = self.getfloat(self.editDa.text()) sense_sample = 1. if self.checkA4Sense.isChecked() == False: sense_sample = -1. self.editA2.setText("%.6g" % (a2 / np.pi * 180.)) self.editA6.setText("%.6g" % (a6 / np.pi * 180.)) try: ki = get_monok(a1, dmono) kf = get_monok(a5, dana) E = get_E(ki, kf) Qlen = get_Q(ki, kf, a4) Qvec = get_hkl(ki, kf, a3, Qlen, self.orient_rlu, self.orient_up_rlu, self.B, sense_sample, self.a3_offs) self.edith.setText("%.6g" % Qvec[0]) self.editk.setText("%.6g" % Qvec[1]) self.editl.setText("%.6g" % Qvec[2]) self.editQAbs.setText("%.6g" % Qlen) self.editKi.setText("%.6g" % ki) self.editKf.setText("%.6g" % kf) self.editE.setText("%.6g" % E) except (ArithmeticError, la.LinAlgError) as err: self.edith.setText("invalid") self.editk.setText("invalid") self.editl.setText("invalid") self.editKi.setText("invalid") self.editKf.setText("invalid") self.editE.setText("invalid") def A2Changed(self): a2 = self.getfloat(self.editA2.text()) / 180. * np.pi self.editA1.setText("%.6g" % (0.5*a2 / np.pi * 180.)) self.TASChanged() def A6Changed(self): a6 = self.getfloat(self.editA6.text()) / 180. * np.pi self.editA5.setText("%.6g" % (0.5*a6 / np.pi * 180.)) self.TASChanged() def DChanged(self): self.QChanged() def QChanged(self): Q_rlu = np.array([self.getfloat(self.edith.text()), self.getfloat(self.editk.text()), self.getfloat(self.editl.text())]) ki = self.getfloat(self.editKi.text()) kf = self.getfloat(self.editKf.text()) try: [a1, a2] = get_a1a2(ki, self.getfloat(self.editDm.text())) self.editA1.setText("%.6g" % (a1 / np.pi * 180.)) self.editA2.setText("%.6g" % (a2 / np.pi * 180.)) except (ArithmeticError, la.LinAlgError) as err: self.editA1.setText("invalid") self.editA2.setText("invalid") try: [a5, a6] = get_a1a2(kf, self.getfloat(self.editDa.text())) self.editA5.setText("%.6g" % (a5 / np.pi * 180.)) self.editA6.setText("%.6g" % (a6 / np.pi * 180.)) except (ArithmeticError, la.LinAlgError) as err: self.editA5.setText("invalid") self.editA6.setText("invalid") try: sense_sample = 1. if self.checkA4Sense.isChecked() == False: sense_sample = -1. [a3, a4, dist_Q_plane] = get_a3a4(ki, kf, Q_rlu, self.orient_rlu, self.orient_up_rlu, self.B, sense_sample, self.a3_offs) Qlen = get_Q(ki, kf, a4) Q_in_plane = np.abs(dist_Q_plane) < self.g_eps self.editA3.setText("%.6g" % (a3 / np.pi * 180.)) self.editA4.setText("%.6g" % (a4 / np.pi * 180.)) self.editQAbs.setText("%.6g" % Qlen) if Q_in_plane: self.tasstatus.setText("") else: metric = get_metric(self.B) ang_plane = np.pi*0.5 - angle(Q_rlu, self.orient_up_rlu, metric) self.tasstatus.setText(u"WARNING: Q is out of the plane by %.4g \u212b\u207b\u00b9, i.e. %.4g deg!" \ % (dist_Q_plane, ang_plane/np.pi*180.)) `````` Tobias WEBER committed Nov 20, 2019 442 443 444 445 446 447 `````` if np.isnan(a4) or np.isnan(Qlen): self.tasstatus.setText(u"WARNING: Scattering triangle cannot be closed.") self.editA3.setText("invalid") self.editA4.setText("invalid") self.editQAbs.setText("invalid") `````` Tobias WEBER committed Nov 19, 2019 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 `````` except (ArithmeticError, la.LinAlgError) as err: self.editA3.setText("invalid") self.editA4.setText("invalid") def KiKfChanged(self): ki = self.getfloat(self.editKi.text()) kf = self.getfloat(self.editKf.text()) try: E = get_E(ki, kf) self.editE.setText("%.6g" % E) self.QChanged() except (ArithmeticError, la.LinAlgError) as err: self.editE.setText("invalid") def EChanged(self): E = self.getfloat(self.editE.text()) kf = self.getfloat(self.editKf.text()) try: ki = get_ki(kf, E) self.editKi.setText("%.6g" % ki) self.QChanged() except (ArithmeticError, la.LinAlgError) as err: self.editKi.setText("invalid") `````` Tobias WEBER committed Aug 28, 2020 477 478 479 480 481 482 483 484 485 486 487 488 `````` def QChanged_angles(self): Q_rlu1 = np.array([self.getfloat(self.edith1.text()), self.getfloat(self.editk1.text()), self.getfloat(self.editl1.text())]) Q_rlu2 = np.array([self.getfloat(self.edith2.text()), self.getfloat(self.editk2.text()), self.getfloat(self.editl2.text())]) ki1 = self.getfloat(self.editKi1.text()) ki2 = self.getfloat(self.editKi2.text()) kf1 = self.getfloat(self.editKf1.text()) kf2 = self.getfloat(self.editKf2.text()) di = self.getfloat(self.editDm.text()) df = self.getfloat(self.editDa.text()) `````` Tobias WEBER committed Aug 28, 2020 489 490 491 492 493 494 495 `````` speed_a1 = self.getfloat(self.editSpeedA1.text()) / 180.*np.pi speed_a2 = self.getfloat(self.editSpeedA2.text()) / 180.*np.pi speed_a3 = self.getfloat(self.editSpeedA3.text()) / 180.*np.pi speed_a4 = self.getfloat(self.editSpeedA4.text()) / 180.*np.pi speed_a5 = self.getfloat(self.editSpeedA5.text()) / 180.*np.pi speed_a6 = self.getfloat(self.editSpeedA6.text()) / 180.*np.pi `````` Tobias WEBER committed Aug 28, 2020 496 497 498 499 500 `````` try: sense_sample = 1. if self.checkA4Sense.isChecked() == False: sense_sample = -1. `````` Tobias WEBER committed Aug 28, 2020 501 `````` [da1, da2, da3, da4, da5, da6, dist1, dist2] = get_angle_deltas(\ `````` Tobias WEBER committed Aug 28, 2020 502 503 504 505 506 507 508 509 510 511 `````` ki1, kf1, Q_rlu1, di, df, \ ki2, kf2, Q_rlu2, di, df, \ self.orient_rlu, self.orient_up_rlu, self.B, sense_sample, self.a3_offs) self.editdA1.setText("%.6g" % (da1 / np.pi * 180.)) self.editdA2.setText("%.6g" % (da2 / np.pi * 180.)) self.editdA3.setText("%.6g" % (da3 / np.pi * 180.)) self.editdA4.setText("%.6g" % (da4 / np.pi * 180.)) self.editdA5.setText("%.6g" % (da5 / np.pi * 180.)) self.editdA6.setText("%.6g" % (da6 / np.pi * 180.)) `````` Tobias WEBER committed Aug 28, 2020 512 513 514 515 516 517 518 519 520 521 522 523 `````` Q1_in_plane = np.abs(dist1) < self.g_eps Q2_in_plane = np.abs(dist2) < self.g_eps status = "" if not Q1_in_plane: status += "Position 1 is out-of-plane! " if not Q2_in_plane: status += "Position 2 is out-of-plane! " if status != "": status = "WARNING: " + status `````` Tobias WEBER committed Aug 28, 2020 524 525 526 527 528 529 `````` if status == "": driving = driving_time([da1, da2, da3, da4, da5, da6], \ [speed_a1, speed_a2, speed_a3, speed_a4, speed_a5, speed_a6]) status = "Instrument driving time: %.2f s" % (driving) `````` Tobias WEBER committed Aug 28, 2020 530 531 `````` self.anglesstatus.setText(status) `````` Tobias WEBER committed Aug 28, 2020 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 `````` except (ArithmeticError, la.LinAlgError) as err: self.editdA1.setText("invalid") self.editdA2.setText("invalid") self.editdA3.setText("invalid") self.editdA4.setText("invalid") self.editdA5.setText("invalid") self.editdA6.setText("invalid") def KiKfChanged_angles(self): ki1 = self.getfloat(self.editKi1.text()) ki2 = self.getfloat(self.editKi2.text()) kf1 = self.getfloat(self.editKf1.text()) kf2 = self.getfloat(self.editKf2.text()) try: E1 = get_E(ki1, kf1) self.editE1.setText("%.6g" % E1) except (ArithmeticError, la.LinAlgError) as err: self.editE1.setText("invalid") try: E2 = get_E(ki2, kf2) self.editE2.setText("%.6g" % E2) except (ArithmeticError, la.LinAlgError) as err: self.editE2.setText("invalid") self.QChanged_angles() def EChanged_angles(self): E1 = self.getfloat(self.editE1.text()) kf1 = self.getfloat(self.editKf1.text()) E2 = self.getfloat(self.editE2.text()) kf2 = self.getfloat(self.editKf2.text()) try: ki1 = get_ki(kf1, E1) self.editKi1.setText("%.6g" % ki1) except (ArithmeticError, la.LinAlgError) as err: self.editKi1.setText("invalid") try: ki2 = get_ki(kf2, E2) self.editKi2.setText("%.6g" % ki2) except (ArithmeticError, la.LinAlgError) as err: self.editKi2.setText("invalid") self.QChanged_angles() `````` Tobias WEBER committed Nov 19, 2019 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 `````` # ----------------------------------------------------------------------------- # ----------------------------------------------------------------------------- # info/settings tab def comboA3ConvChanged(self): idx = self.comboA3.currentIndex() self.a3_offs = self.a3_offsets[idx] self.QChanged() # ----------------------------------------------------------------------------- # # show qt GUI # def __init__(self): # ----------------------------------------------------------------------------- # dependencies # try to import qt5... try: import PyQt5 as qt import PyQt5.QtCore as qtc `````` Tobias WEBER committed Mar 06, 2020 604 `````` import PyQt5.QtGui as qtg `````` Tobias WEBER committed Nov 19, 2019 605 606 607 608 609 610 611 `````` import PyQt5.QtWidgets as qtw qt_ver = 5 except ImportError: # ...and if not possible try to import qt4 instead try: import PyQt4 as qt import PyQt4.QtCore as qtc `````` Tobias WEBER committed Mar 06, 2020 612 613 `````` import PyQt4.QtGui as qtg qtw = qtg `````` Tobias WEBER committed Nov 19, 2019 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 `````` qt_ver = 4 except ImportError: print("Error: No suitable version of Qt was found!") exit(-1) # ----------------------------------------------------------------------------- # ----------------------------------------------------------------------------- # main application np.set_printoptions(suppress=True, precision=4) app = qtw.QApplication(sys.argv) app.setApplicationName("qtas") #app.setStyle("Fusion") `````` Tobias WEBER committed Feb 24, 2021 629 `````` sett = qtc.QSettings("takin", "tascalc") `````` Tobias WEBER committed Nov 19, 2019 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 `````` if sett.contains("mainwnd/theme"): app.setStyle(sett.value("mainwnd/theme")) tabs = qtw.QTabWidget() # ----------------------------------------------------------------------------- # ----------------------------------------------------------------------------- # crystal tab xtalpanel = qtw.QWidget() xtallayout = qtw.QGridLayout(xtalpanel) self.editA = qtw.QLineEdit(xtalpanel) self.editB = qtw.QLineEdit(xtalpanel) self.editC = qtw.QLineEdit(xtalpanel) self.editAlpha = qtw.QLineEdit(xtalpanel) self.editBeta = qtw.QLineEdit(xtalpanel) self.editGamma = qtw.QLineEdit(xtalpanel) separatorXtal = qtw.QFrame(xtalpanel) separatorXtal.setFrameStyle(qtw.QFrame.HLine) `````` Tobias WEBER committed Aug 28, 2020 650 651 652 653 654 655 `````` self.editAx = qtw.QLineEdit(xtalpanel) self.editAy = qtw.QLineEdit(xtalpanel) self.editAz = qtw.QLineEdit(xtalpanel) self.editBx = qtw.QLineEdit(xtalpanel) self.editBy = qtw.QLineEdit(xtalpanel) self.editBz = qtw.QLineEdit(xtalpanel) `````` Tobias WEBER committed Nov 19, 2019 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 `````` self.editBMat = qtw.QPlainTextEdit(xtalpanel) self.editBMat.setReadOnly(True) self.editA.textEdited.connect(self.xtalChanged) self.editB.textEdited.connect(self.xtalChanged) self.editC.textEdited.connect(self.xtalChanged) self.editAlpha.textEdited.connect(self.xtalChanged) self.editBeta.textEdited.connect(self.xtalChanged) self.editGamma.textEdited.connect(self.xtalChanged) self.editAx.textEdited.connect(self.planeChanged) self.editAy.textEdited.connect(self.planeChanged) self.editAz.textEdited.connect(self.planeChanged) self.editBx.textEdited.connect(self.planeChanged) self.editBy.textEdited.connect(self.planeChanged) self.editBz.textEdited.connect(self.planeChanged) self.editA.setText("%.6g" % sett.value("qtas/a", 5., type=float)) self.editB.setText("%.6g" % sett.value("qtas/b", 5., type=float)) self.editC.setText("%.6g" % sett.value("qtas/c", 5., type=float)) self.editAlpha.setText("%.6g" % sett.value("qtas/alpha", 90., type=float)) self.editBeta.setText("%.6g" % sett.value("qtas/beta", 90., type=float)) self.editGamma.setText("%.6g" % sett.value("qtas/gamma", 90., type=float)) self.editAx.setText("%.6g" % sett.value("qtas/ax", 1., type=float)) self.editAy.setText("%.6g" % sett.value("qtas/ay", 0., type=float)) self.editAz.setText("%.6g" % sett.value("qtas/az", 0., type=float)) self.editBx.setText("%.6g" % sett.value("qtas/bx", 0., type=float)) self.editBy.setText("%.6g" % sett.value("qtas/by", 1., type=float)) self.editBz.setText("%.6g" % sett.value("qtas/bz", 0., type=float)) `````` Tobias WEBER committed Aug 28, 2020 686 `````` `````` Tobias WEBER committed Nov 19, 2019 687 688 689 690 691 692 693 694 695 696 697 698 `````` xtallayout.addWidget(qtw.QLabel(u"a (\u212b):", xtalpanel), 0,0, 1,1) xtallayout.addWidget(self.editA, 0,1, 1,3) xtallayout.addWidget(qtw.QLabel(u"b (\u212b):", xtalpanel), 1,0, 1,1) xtallayout.addWidget(self.editB, 1,1, 1,3) xtallayout.addWidget(qtw.QLabel(u"c (\u212b):", xtalpanel), 2,0, 1,1) xtallayout.addWidget(self.editC, 2,1, 1,3) xtallayout.addWidget(qtw.QLabel(u"\u03b1 (deg):", xtalpanel), 3,0, 1,1) xtallayout.addWidget(self.editAlpha, 3,1, 1,3) xtallayout.addWidget(qtw.QLabel(u"\u03b2 (deg):", xtalpanel), 4,0, 1,1) xtallayout.addWidget(self.editBeta, 4,1, 1,3) xtallayout.addWidget(qtw.QLabel(u"\u03b3 (deg):", xtalpanel), 5,0, 1,1) xtallayout.addWidget(self.editGamma, 5,1, 1,3) `````` Tobias WEBER committed Aug 28, 2020 699 `````` `````` Tobias WEBER committed Nov 19, 2019 700 `````` xtallayout.addWidget(separatorXtal, 6,0, 1,4) `````` Tobias WEBER committed Aug 28, 2020 701 702 703 704 705 706 707 708 `````` xtallayout.addWidget(qtw.QLabel("Orient. 1 (rlu):", xtalpanel), 7,0, 1,1) xtallayout.addWidget(self.editAx, 7,1, 1,1) xtallayout.addWidget(self.editAy, 7,2, 1,1) xtallayout.addWidget(self.editAz, 7,3, 1,1) xtallayout.addWidget(qtw.QLabel("Orient. 2 (rlu):", xtalpanel), 8,0, 1,1) xtallayout.addWidget(self.editBx, 8,1, 1,1) xtallayout.addWidget(self.editBy, 8,2, 1,1) xtallayout.addWidget(self.editBz, 8,3, 1,1) `````` Tobias WEBER committed Nov 19, 2019 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 `````` xtallayout.addWidget(self.editBMat, 9,0, 2,4) tabs.addTab(xtalpanel, "Crystal") # ----------------------------------------------------------------------------- # ----------------------------------------------------------------------------- # tas tab taspanel = qtw.QWidget() taslayout = qtw.QGridLayout(taspanel) self.editA1 = qtw.QLineEdit(taspanel) self.editA2 = qtw.QLineEdit(taspanel) self.editA3 = qtw.QLineEdit(taspanel) self.editA4 = qtw.QLineEdit(taspanel) self.editA5 = qtw.QLineEdit(taspanel) self.editA6 = qtw.QLineEdit(taspanel) self.checkA4Sense = qtw.QCheckBox(taspanel) self.editDm = qtw.QLineEdit(taspanel) self.editDa = qtw.QLineEdit(taspanel) `````` Tobias WEBER committed Aug 28, 2020 732 733 734 735 736 737 738 `````` self.edith = qtw.QLineEdit(taspanel) self.editk = qtw.QLineEdit(taspanel) self.editl = qtw.QLineEdit(taspanel) self.editE = qtw.QLineEdit(taspanel) self.editKi = qtw.QLineEdit(taspanel) self.editKf = qtw.QLineEdit(taspanel) self.editQAbs = qtw.QLineEdit(taspanel) `````` Tobias WEBER committed Nov 19, 2019 739 740 741 742 `````` self.editQAbs.setReadOnly(True) self.tasstatus = qtw.QLabel(taspanel) `````` Tobias WEBER committed Aug 28, 2020 743 `````` separatorTas = qtw.QFrame(taspanel) `````` Tobias WEBER committed Nov 19, 2019 744 `````` separatorTas.setFrameStyle(qtw.QFrame.HLine) `````` Tobias WEBER committed Aug 28, 2020 745 `````` separatorTas2 = qtw.QFrame(taspanel) `````` Tobias WEBER committed Nov 19, 2019 746 `````` separatorTas2.setFrameStyle(qtw.QFrame.HLine) `````` Tobias WEBER committed Aug 28, 2020 747 `````` separatorTas3 = qtw.QFrame(taspanel) `````` Tobias WEBER committed Nov 19, 2019 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 `````` separatorTas3.setFrameStyle(qtw.QFrame.HLine) self.editA1.textEdited.connect(self.TASChanged) self.editA3.textEdited.connect(self.TASChanged) self.editA4.textEdited.connect(self.TASChanged) self.editA5.textEdited.connect(self.TASChanged) self.editA2.textEdited.connect(self.A2Changed) self.editA6.textEdited.connect(self.A6Changed) self.editDm.textEdited.connect(self.DChanged) self.editDa.textEdited.connect(self.DChanged) self.edith.textEdited.connect(self.QChanged) self.editk.textEdited.connect(self.QChanged) self.editl.textEdited.connect(self.QChanged) self.editKi.textEdited.connect(self.KiKfChanged) self.editKf.textEdited.connect(self.KiKfChanged) self.editE.textEdited.connect(self.EChanged) self.editDm.setText("%.6g" % sett.value("qtas/dm", 3.355, type=float)) self.editDa.setText("%.6g" % sett.value("qtas/da", 3.355, type=float)) self.edith.setText("%.6g" % sett.value("qtas/h", 1., type=float)) self.editk.setText("%.6g" % sett.value("qtas/k", 0., type=float)) self.editl.setText("%.6g" % sett.value("qtas/l", 0., type=float)) #self.editE.setText("%.6g" % sett.value("qtas/E", 0., type=float)) self.editKi.setText("%.6g" % sett.value("qtas/ki", 2.662, type=float)) self.editKf.setText("%.6g" % sett.value("qtas/kf", 2.662, type=float)) self.checkA4Sense.setText("a4 sense is counter-clockwise") self.checkA4Sense.setChecked(sett.value("qtas/a4_sense", 1, type=bool)) self.checkA4Sense.stateChanged.connect(self.QChanged) `````` Tobias WEBER committed Aug 28, 2020 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 `````` taslayout.addWidget(qtw.QLabel("h (rlu):", taspanel), 0,0, 1,1) taslayout.addWidget(self.edith, 0,1, 1,2) taslayout.addWidget(qtw.QLabel("k (rlu):", taspanel), 1,0, 1,1) taslayout.addWidget(self.editk, 1,1, 1,2) taslayout.addWidget(qtw.QLabel("l (rlu):", taspanel), 2,0, 1,1) taslayout.addWidget(self.editl, 2,1, 1,2) taslayout.addWidget(qtw.QLabel("E (meV):", taspanel), 3,0, 1,1) taslayout.addWidget(self.editE, 3,1, 1,2) taslayout.addWidget(qtw.QLabel(u"ki, kf (\u212b\u207b\u00b9):", taspanel), 4,0, 1,1) taslayout.addWidget(self.editKi, 4,1, 1,1) taslayout.addWidget(self.editKf, 4,2, 1,1) taslayout.addWidget(qtw.QLabel(u"|Q| (\u212b\u207b\u00b9):", taspanel), 5,0, 1,1) taslayout.addWidget(self.editQAbs, 5,1, 1,2) taslayout.addWidget(separatorTas, 6,0,1,3) `````` Tobias WEBER committed Nov 19, 2019 797 798 799 800 801 802 803 804 805 `````` taslayout.addWidget(qtw.QLabel("a1, a2 (deg):", taspanel), 7,0, 1,1) taslayout.addWidget(self.editA1, 7,1, 1,1) taslayout.addWidget(self.editA2, 7,2, 1,1) taslayout.addWidget(qtw.QLabel("a3, a4 (deg):", taspanel), 8,0, 1,1) taslayout.addWidget(self.editA3, 8,1, 1,1) taslayout.addWidget(self.editA4, 8,2, 1,1) taslayout.addWidget(qtw.QLabel("a5, a6 (deg):", taspanel), 9,0, 1,1) taslayout.addWidget(self.editA5, 9,1, 1,1) taslayout.addWidget(self.editA6, 9,2, 1,1) `````` Tobias WEBER committed Aug 28, 2020 806 `````` `````` Tobias WEBER committed Nov 19, 2019 807 808 809 `````` taslayout.addWidget(separatorTas2, 10,0, 1,3) taslayout.addWidget(qtw.QLabel("Sense:", taspanel), 11,0, 1,1) taslayout.addWidget(self.checkA4Sense, 11,1, 1,2) `````` Tobias WEBER committed Aug 28, 2020 810 `````` `````` Tobias WEBER committed Nov 19, 2019 811 812 813 814 `````` taslayout.addWidget(separatorTas3, 12,0, 1,3) taslayout.addWidget(qtw.QLabel(u"Mono., Ana. d (\u212b):", taspanel), 13,0, 1,1) taslayout.addWidget(self.editDm, 13,1, 1,1) taslayout.addWidget(self.editDa, 13,2, 1,1) `````` Tobias WEBER committed Aug 28, 2020 815 `````` `````` Tobias WEBER committed Nov 19, 2019 816 817 818 819 820 821 822 `````` taslayout.addItem(qtw.QSpacerItem(16,16, qtw.QSizePolicy.Minimum, qtw.QSizePolicy.Expanding), 14,0, 1,3) taslayout.addWidget(self.tasstatus, 15,0, 1,3) tabs.addTab(taspanel, "TAS") # ----------------------------------------------------------------------------- `````` Tobias WEBER committed Aug 28, 2020 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 `````` # ----------------------------------------------------------------------------- # angular distance tab anglespanel = qtw.QWidget() angleslayout = qtw.QGridLayout(anglespanel) self.editdA1 = qtw.QLineEdit(anglespanel) self.editdA2 = qtw.QLineEdit(anglespanel) self.editdA3 = qtw.QLineEdit(anglespanel) self.editdA4 = qtw.QLineEdit(anglespanel) self.editdA5 = qtw.QLineEdit(anglespanel) self.editdA6 = qtw.QLineEdit(anglespanel) self.editdA1.setReadOnly(True) self.editdA2.setReadOnly(True) self.editdA3.setReadOnly(True) self.editdA4.setReadOnly(True) self.editdA5.setReadOnly(True) self.editdA6.setReadOnly(True) `````` Tobias WEBER committed Aug 28, 2020 842 843 844 845 846 847 848 `````` self.editSpeedA1 = qtw.QLineEdit(anglespanel) self.editSpeedA2 = qtw.QLineEdit(anglespanel) self.editSpeedA3 = qtw.QLineEdit(anglespanel) self.editSpeedA4 = qtw.QLineEdit(anglespanel) self.editSpeedA5 = qtw.QLineEdit(anglespanel) self.editSpeedA6 = qtw.QLineEdit(anglespanel) `````` Tobias WEBER committed Aug 28, 2020 849 850 851 852 853 854 855 856 857 858 859 860 861 862 `````` self.edith1 = qtw.QLineEdit(anglespanel) self.editk1 = qtw.QLineEdit(anglespanel) self.editl1 = qtw.QLineEdit(anglespanel) self.editE1 = qtw.QLineEdit(anglespanel) self.editKi1 = qtw.QLineEdit(anglespanel) self.editKf1 = qtw.QLineEdit(anglespanel) self.edith2 = qtw.QLineEdit(anglespanel) self.editk2 = qtw.QLineEdit(anglespanel) self.editl2 = qtw.QLineEdit(anglespanel) self.editE2 = qtw.QLineEdit(anglespanel) self.editKi2 = qtw.QLineEdit(anglespanel) self.editKf2 = qtw.QLineEdit(anglespanel) `````` Tobias WEBER committed Aug 28, 2020 863 `````` self.anglesstatus = qtw.QLabel(anglespanel) `````` Tobias WEBER committed Aug 28, 2020 864 `````` `````` Tobias WEBER committed Aug 28, 2020 865 866 `````` separatorAngles = qtw.QFrame(anglespanel) separatorAngles.setFrameStyle(qtw.QFrame.HLine) `````` Tobias WEBER committed Aug 28, 2020 867 868 869 `````` separatorAngles2 = qtw.QFrame(anglespanel) separatorAngles2.setFrameStyle(qtw.QFrame.HLine) `````` Tobias WEBER committed Aug 28, 2020 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 `````` self.edith1.textEdited.connect(self.QChanged_angles) self.editk1.textEdited.connect(self.QChanged_angles) self.editl1.textEdited.connect(self.QChanged_angles) self.editKi1.textEdited.connect(self.KiKfChanged_angles) self.editKf1.textEdited.connect(self.KiKfChanged_angles) self.editE1.textEdited.connect(self.EChanged_angles) self.edith2.textEdited.connect(self.QChanged_angles) self.editk2.textEdited.connect(self.QChanged_angles) self.editl2.textEdited.connect(self.QChanged_angles) self.editKi2.textEdited.connect(self.KiKfChanged_angles) self.editKf2.textEdited.connect(self.KiKfChanged_angles) self.editE2.textEdited.connect(self.EChanged_angles) `````` Tobias WEBER committed Aug 28, 2020 885 886 887 888 889 890 891 `````` self.editSpeedA1.textEdited.connect(self.QChanged_angles) self.editSpeedA2.textEdited.connect(self.QChanged_angles) self.editSpeedA3.textEdited.connect(self.QChanged_angles) self.editSpeedA4.textEdited.connect(self.QChanged_angles) self.editSpeedA5.textEdited.connect(self.QChanged_angles) self.editSpeedA6.textEdited.connect(self.QChanged_angles) `````` Tobias WEBER committed Aug 28, 2020 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 `````` self.edith1.setText("%.6g" % sett.value("qtas/h1", 1., type=float)) self.editk1.setText("%.6g" % sett.value("qtas/k1", 0., type=float)) self.editl1.setText("%.6g" % sett.value("qtas/l1", 0., type=float)) #self.editE1.setText("%.6g" % sett.value("qtas/E1", 0., type=float)) self.editKi1.setText("%.6g" % sett.value("qtas/ki1", 2.662, type=float)) self.editKf1.setText("%.6g" % sett.value("qtas/kf1", 2.662, type=float)) self.edith2.setText("%.6g" % sett.value("qtas/h2", 1., type=float)) self.editk2.setText("%.6g" % sett.value("qtas/k2", 0., type=float)) self.editl2.setText("%.6g" % sett.value("qtas/l2", 0., type=float)) #self.editE2.setText("%.6g" % sett.value("qtas/E2", 0., type=float)) self.editKi2.setText("%.6g" % sett.value("qtas/ki2", 2.662, type=float)) self.editKf2.setText("%.6g" % sett.value("qtas/kf2", 2.662, type=float)) `````` Tobias WEBER committed Aug 31, 2020 907 908 909 910 `````` self.editSpeedA1.setText("%.2f" % sett.value("qtas/v_a1", 0.15, type=float)) self.editSpeedA2.setText("%.2f" % sett.value("qtas/v_a2", 0.15, type=float)) self.editSpeedA3.setText("%.2f" % sett.value("qtas/v_a3", 1.25, type=float)) self.editSpeedA4.setText("%.2f" % sett.value("qtas/v_a4", 1.88, type=float)) `````` Tobias WEBER committed Aug 28, 2020 911 912 913 `````` self.editSpeedA5.setText("%.2f" % sett.value("qtas/v_a5", 1., type=float)) self.editSpeedA6.setText("%.2f" % sett.value("qtas/v_a6", 1., type=float)) `````` Tobias WEBER committed Aug 28, 2020 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 `````` angleslayout.addWidget(qtw.QLabel("Position 1:", anglespanel), 0,1, 1,1) angleslayout.addWidget(qtw.QLabel("Position 2:", anglespanel), 0,2, 1,1) angleslayout.addWidget(qtw.QLabel("h (rlu):", anglespanel), 1,0, 1,1) angleslayout.addWidget(self.edith1, 1,1, 1,1) angleslayout.addWidget(self.edith2, 1,2, 1,1) angleslayout.addWidget(qtw.QLabel("k (rlu):", anglespanel), 2,0, 1,1) angleslayout.addWidget(self.editk1, 2,1, 1,1) angleslayout.addWidget(self.editk2, 2,2, 1,1) angleslayout.addWidget(qtw.QLabel("l (rlu):", anglespanel), 3,0, 1,1) angleslayout.addWidget(self.editl1, 3,1, 1,1) angleslayout.addWidget(self.editl2, 3,2, 1,1) angleslayout.addWidget(qtw.QLabel("E (meV):", anglespanel), 4,0, 1,1) angleslayout.addWidget(self.editE1, 4,1, 1,1) angleslayout.addWidget(self.editE2, 4,2, 1,1) angleslayout.addWidget(qtw.QLabel(u"ki (\u212b\u207b\u00b9):", anglespanel), 5,0, 1,1) angleslayout.addWidget(self.editKi1, 5,1, 1,1) angleslayout.addWidget(self.editKi2, 5,2, 1,1) angleslayout.addWidget(qtw.QLabel(u"kf (\u212b\u207b\u00b9):", anglespanel), 6,0, 1,1) angleslayout.addWidget(self.editKf1, 6,1, 1,1) angleslayout.addWidget(self.editKf2, 6,2, 1,1) angleslayout.addWidget(separatorAngles, 7,0,1,3) `````` Tobias WEBER committed Aug 28, 2020 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 `````` angleslayout.addWidget(qtw.QLabel("Motor Speeds:", anglespanel), 8,1, 1,3) angleslayout.addWidget(qtw.QLabel("v_a1, v_a2 (deg/s):", anglespanel), 9,0, 1,1) angleslayout.addWidget(self.editSpeedA1, 9,1, 1,1) angleslayout.addWidget(self.editSpeedA2, 9,2, 1,1) angleslayout.addWidget(qtw.QLabel("v_a3, v_a4 (deg/s):", anglespanel), 10,0, 1,1) angleslayout.addWidget(self.editSpeedA3, 10,1, 1,1) angleslayout.addWidget(self.editSpeedA4, 10,2, 1,1) angleslayout.addWidget(qtw.QLabel("v_a5, v_a6 (deg/s):", anglespanel), 11,0, 1,1) angleslayout.addWidget(self.editSpeedA5, 11,1, 1,1) angleslayout.addWidget(self.editSpeedA6, 11,2, 1,1) angleslayout.addWidget(separatorAngles2, 12,0,1,3) angleslayout.addWidget(qtw.QLabel("Angular Distances:", anglespanel), 13,1, 1,3) angleslayout.addWidget(qtw.QLabel("\u0394a1, \u0394a2 (deg):", anglespanel), 14,0, 1,1) angleslayout.addWidget(self.editdA1, 14,1, 1,1) angleslayout.addWidget(self.editdA2, 14,2, 1,1) angleslayout.addWidget(qtw.QLabel("\u0394a3, \u0394a4 (deg):", anglespanel), 15,0, 1,1) angleslayout.addWidget(self.editdA3, 15,1, 1,1) angleslayout.addWidget(self.editdA4, 15,2, 1,1) angleslayout.addWidget(qtw.QLabel("\u0394a5, \u0394a6 (deg):", anglespanel), 16,0, 1,1) angleslayout.addWidget(self.editdA5, 16,1, 1,1) angleslayout.addWidget(self.editdA6, 16,2, 1,1) angleslayout.addItem(qtw.QSpacerItem(16,16, qtw.QSizePolicy.Minimum, qtw.QSizePolicy.Expanding), 17,0, 1,3) angleslayout.addWidget(self.anglesstatus, 18,0, 1,3) `````` Tobias WEBER committed Aug 28, 2020 962 963 964 965 966 `````` tabs.addTab(anglespanel, "Distances") # ----------------------------------------------------------------------------- `````` Tobias WEBER committed Nov 19, 2019 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 `````` # ----------------------------------------------------------------------------- # info/settings tab infopanel = qtw.QWidget() infolayout = qtw.QGridLayout(infopanel) self.comboA3 = qtw.QComboBox(infopanel) self.comboA3.addItems(["Takin", "NOMAD", "SICS", "NICOS"]) self.a3_offsets = [np.pi/2., np.pi, 0., 0.] self.comboA3.setCurrentIndex(sett.value("qtas/a3_conv", 1, type=int)) self.comboA3.currentIndexChanged.connect(self.comboA3ConvChanged) separatorInfo = qtw.QFrame(infopanel) separatorInfo.setFrameStyle(qtw.QFrame.HLine) infolayout.addWidget(qtw.QLabel("TAS Calculator.", infopanel), 0,0, 1,2) infolayout.addWidget(qtw.QLabel("Written by Tobias Weber .", infopanel), 1,0, 1,2) infolayout.addWidget(qtw.QLabel("Date: October 24, 2018.", infopanel), 2,0, 1,2) infolayout.addWidget(separatorInfo, 3,0, 1,2) infolayout.addWidget(qtw.QLabel("Interpreter Version: " + sys.version + ".", infopanel), 4,0, 1,2) infolayout.addWidget(qtw.QLabel("Numpy Version: " + np.__version__ + ".", infopanel), 5,0, 1,2) infolayout.addWidget(qtw.QLabel("Qt Version: " + qtc.QT_VERSION_STR + ".", infopanel), 6,0, 1,2) infolayout.addItem(qtw.QSpacerItem(16,16, qtw.QSizePolicy.Minimum, qtw.QSizePolicy.Expanding), 7,0, 1,2) infolayout.addWidget(qtw.QLabel("A3 Convention:", infopanel), 8,0, 1,1) infolayout.addWidget(self.comboA3, 8,1, 1,1) tabs.addTab(infopanel, "Infos") # ----------------------------------------------------------------------------- # ----------------------------------------------------------------------------- # main dialog window dlg = qtw.QDialog() dlg.setWindowTitle("TAS Calculator") mainlayout = qtw.QGridLayout(dlg) mainlayout.addWidget(tabs) if sett.contains("qtas/geo"): geo = sett.value("qtas/geo") if qt_ver == 4: `````` Tobias WEBER committed Mar 06, 2020 1009 1010 1011 1012 `````` try: geo = geo.toByteArray() except AttributeError as err: pass `````` Tobias WEBER committed Nov 19, 2019 1013 1014 1015 1016 1017 `````` dlg.restoreGeometry(geo) self.xtalChanged() self.KiKfChanged() self.comboA3ConvChanged() `````` Tobias WEBER committed Aug 28, 2020 1018 `````` self.KiKfChanged_angles() `````` Tobias WEBER committed Nov 19, 2019 1019 1020 1021 1022 1023 1024 `````` dlg.show() app.exec_() # save settings `````` Tobias WEBER committed Aug 28, 2020 1025 1026 `````` sett.setValue("qtas/geo", dlg.saveGeometry()) `````` Tobias WEBER committed Nov 19, 2019 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 `````` sett.setValue("qtas/a", self.getfloat(self.editA.text())) sett.setValue("qtas/b", self.getfloat(self.editB.text())) sett.setValue("qtas/c", self.getfloat(self.editC.text())) sett.setValue("qtas/alpha", self.getfloat(self.editAlpha.text())) sett.setValue("qtas/beta", self.getfloat(self.editBeta.text())) sett.setValue("qtas/gamma", self.getfloat(self.editGamma.text())) sett.setValue("qtas/ax", self.getfloat(self.editAx.text())) sett.setValue("qtas/ay", self.getfloat(self.editAy.text())) sett.setValue("qtas/az", self.getfloat(self.editAz.text())) sett.setValue("qtas/bx", self.getfloat(self.editBx.text())) sett.setValue("qtas/by", self.getfloat(self.editBy.text())) sett.setValue("qtas/bz", self.getfloat(self.editBz.text())) `````` Tobias WEBER committed Aug 28, 2020 1039 `````` `````` Tobias WEBER committed Nov 19, 2019 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 `````` sett.setValue("qtas/dm", self.getfloat(self.editDm.text())) sett.setValue("qtas/da", self.getfloat(self.editDa.text())) sett.setValue("qtas/h", self.getfloat(self.edith.text())) sett.setValue("qtas/k", self.getfloat(self.editk.text())) sett.setValue("qtas/l", self.getfloat(self.editl.text())) #sett.setValue("qtas/E", self.getfloat(self.editE.text())) sett.setValue("qtas/ki", self.getfloat(self.editKi.text())) sett.setValue("qtas/kf", self.getfloat(self.editKf.text())) sett.setValue("qtas/a3_conv", self.comboA3.currentIndex()) sett.setValue("qtas/a4_sense", self.checkA4Sense.isChecked()) `````` Tobias WEBER committed Aug 28, 2020 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 `````` sett.setValue("qtas/h1", self.getfloat(self.edith1.text())) sett.setValue("qtas/k1", self.getfloat(self.editk1.text())) sett.setValue("qtas/l1", self.getfloat(self.editl1.text())) sett.setValue("qtas/ki1", self.getfloat(self.editKi1.text())) sett.setValue("qtas/kf1", self.getfloat(self.editKf1.text())) #sett.setValue("qtas/E1", self.getfloat(self.editE1.text())) sett.setValue("qtas/h2", self.getfloat(self.edith2.text())) sett.setValue("qtas/k2", self.getfloat(self.editk2.text())) sett.setValue("qtas/l2", self.getfloat(self.editl2.text())) sett.setValue("qtas/ki2", self.getfloat(self.editKi2.text())) sett.setValue("qtas/kf2", self.getfloat(self.editKf2.text())) #sett.setValue("qtas/E2", self.getfloat(self.editE2.text())) `````` Tobias WEBER committed Aug 28, 2020 1063 1064 1065 1066 1067 1068 1069 `````` sett.setValue("qtas/v_a1", self.getfloat(self.editSpeedA1.text())) sett.setValue("qtas/v_a2", self.getfloat(self.editSpeedA2.text())) sett.setValue("qtas/v_a3", self.getfloat(self.editSpeedA3.text())) sett.setValue("qtas/v_a4", self.getfloat(self.editSpeedA4.text())) sett.setValue("qtas/v_a5", self.getfloat(self.editSpeedA5.text())) sett.setValue("qtas/v_a6", self.getfloat(self.editSpeedA6.text())) `````` Tobias WEBER committed Nov 19, 2019 1070 1071 1072 1073 `````` # ----------------------------------------------------------------------------- `````` Tobias WEBER committed Nov 20, 2019 1074 ``````# ----------------------------------------------------------------------------- `````` Tobias WEBER committed Nov 19, 2019 1075 1076 1077 1078 ``````# # main # if __name__ == "__main__": `````` Tobias WEBER committed Nov 20, 2019 1079 `````` gui = TasGUI() `````` Tobias WEBER committed Nov 19, 2019 1080 ``# -----------------------------------------------------------------------------``