test_suite.system_tests.frame

56 """TestCase class for the functional tests of the frame order theories.""" 57

58 - def __init__(self, methodName='runTest', skip_tests=True):

59 """Skip the tests if scipy is not installed. 60 61 @keyword methodName: The name of the test. 62 @type methodName: str 63 @keyword skip_tests: A flag which if True will cause a large number of redundant tests to be skipped. 64 @type skip_tests: bool 65 """ 66 67 # Execute the base class method. 68 super(Frame_order, self).__init__(methodName) 69 70 # Tests to skip. 71 blacklist = [ 72 'test_cam_free_rotor_pcs', 73 'test_cam_free_rotor_rdc', 74 'test_cam_free_rotor2_pcs', 75 'test_cam_free_rotor2_rdc', 76 'test_cam_iso_cone_pcs', 77 'test_cam_iso_cone_rdc', 78 'test_cam_iso_cone_free_rotor_pcs', 79 'test_cam_iso_cone_free_rotor_rdc', 80 'test_cam_iso_cone_free_rotor2_pcs', 81 'test_cam_iso_cone_free_rotor2_rdc', 82 'test_cam_iso_cone_torsionless_pcs', 83 'test_cam_iso_cone_torsionless_rdc', 84 'test_cam_pseudo_ellipse2_pcs', 85 'test_cam_pseudo_ellipse2_rdc', 86 'test_cam_pseudo_ellipse_free_rotor_pcs', 87 'test_cam_pseudo_ellipse_free_rotor_rdc', 88 'test_cam_pseudo_ellipse_torsionless_pcs', 89 'test_cam_pseudo_ellipse_torsionless_rdc', 90 'test_cam_rigid_pcs', 91 'test_cam_rigid_rdc', 92 'test_cam_rotor_pcs', 93 'test_cam_rotor_rdc', 94 'test_cam_rotor_2_state_pcs', 95 'test_cam_rotor_2_state_rdc', 96 'test_cam_rotor2_pcs', 97 'test_cam_rotor2_rdc' 98 ] 99 100 # Skip the blacklisted tests. 101 if skip_tests and methodName in blacklist: 102 status.skipped_tests.append([methodName, None, self._skip_type]) 103 104 # Missing module. 105 if not dep_check.scipy_module: 106 # Store in the status object. 107 status.skipped_tests.append([methodName, 'Scipy', self._skip_type])

108 109

110 - def setUp(self):

111 """Set up for all the functional tests.""" 112 113 # The path to the CaM scripts. 114 self.cam_path = status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'cam'+sep

115 116

117 - def tearDown(self):

118 """Clean up after the tests.""" 119 120 # Reset the relax data store. 121 self.interpreter.reset() 122 123 # Remove flags from the status object. 124 if hasattr(status, 'flag_rdc'): 125 del status.flag_rdc 126 if hasattr(status, 'flag_pcs'): 127 del status.flag_pcs

128 129

130 - def check_chi2(self, chi2=0.0, places=1):

131 """Check the function evaluation.""" 132 133 # Switch back to the original pipe. 134 self.interpreter.pipe.switch('frame order') 135 136 # Get the debugging message. 137 self.mesg = self.mesg_opt_debug() 138 139 # Scale the chi2 values down. 140 if chi2 > 1000.0: 141 chi2 = chi2 / 1000.0 142 chi2_fit = cdp.chi2 / 1000.0 143 elif chi2 > 100.0: 144 chi2 = chi2 / 100.0 145 chi2_fit = cdp.chi2 / 100.0 146 elif chi2 > 10.0: 147 chi2 = chi2 / 10.0 148 chi2_fit = cdp.chi2 / 10.0 149 else: 150 chi2 = chi2 151 chi2_fit = cdp.chi2 152 153 # Check the chi2 value. 154 self.assertAlmostEqual(chi2_fit, chi2, places, msg=self.mesg)

155 156

157 - def flags(self, rdc=True, pcs=True, opt=False):

158 """Set a number of flags for the scripts.""" 159 160 # Store the flags. 161 status.flag_rdc = rdc 162 status.flag_pcs = pcs 163 status.flag_opt = opt

164 165

166 - def mesg_opt_debug(self):

167 """Method for returning a string to help debug the minimisation. 168 169 @return: The debugging string. 170 @rtype: str 171 """ 172 173 # Initialise the string. 174 string = 'Optimisation failure.\n\n' 175 176 # Create the string. 177 string = string + "%-18s%-25s\n" % ("System: ", SYSTEM) 178 string = string + "%-18s%-25s\n" % ("Release: ", RELEASE) 179 string = string + "%-18s%-25s\n" % ("Version: ", VERSION) 180 string = string + "%-18s%-25s\n" % ("Win32 version: ", (WIN32_VER[0] + " " + WIN32_VER[1] + " " + WIN32_VER[2] + " " + WIN32_VER[3])) 181 string = string + "%-18s%-25s\n" % ("Distribution: ", (DIST[0] + " " + DIST[1] + " " + DIST[2])) 182 string = string + "%-18s%-25s\n" % ("Architecture: ", (ARCH[0] + " " + ARCH[1])) 183 string = string + "%-18s%-25s\n" % ("Machine: ", MACH) 184 string = string + "%-18s%-25s\n" % ("Processor: ", PROC) 185 string = string + "%-18s%-25s\n" % ("Python version: ", PY_VER) 186 string = string + "%-18s%-25s\n" % ("Numpy version: ", NUMPY_VER) 187 string = string + "%-18s%-25s\n" % ("Libc version: ", (LIBC_VER[0] + " " + LIBC_VER[1])) 188 189 190 # Minimisation info. 191 string = string + "\n" 192 for param in ['ave_pos_alpha', 'ave_pos_beta', 'ave_pos_gamma', 'eigen_alpha', 'eigen_beta', 'eigen_gamma', 'axis_theta', 'axis_phi', 'cone_theta_x', 'cone_theta_y', 'cone_theta', 'cone_s1', 'cone_sigma_max']: 193 if hasattr(cdp, param): 194 obj = getattr(cdp, param) 195 string = string + "%-15s %30.17g\n" % (param, obj) 196 197 string = string + "%-15s %30.17g\n" % ('chi2:', cdp.chi2) 198 if hasattr(cdp, 'num_int_pts'): 199 string = string + "%-15s %30i\n" % ('num_int_pts:', cdp.num_int_pts) 200 if hasattr(cdp, 'iter') and cdp.iter != None: 201 string = string + "%-15s %30i\n" % ('iter:', cdp.iter) 202 if hasattr(cdp, 'f_count') and cdp.f_count != None: 203 string = string + "%-15s %30i\n" % ('f_count:', cdp.f_count) 204 if hasattr(cdp, 'g_count') and cdp.g_count != None: 205 string = string + "%-15s %30i\n" % ('g_count:', cdp.g_count) 206 if hasattr(cdp, 'h_count') and cdp.h_count != None: 207 string = string + "%-15s %30i\n" % ('h_count:', cdp.h_count) 208 if hasattr(cdp, 'warning'): 209 string = string + "%-15s %30s\n" % ('warning:', cdp.warning) 210 211 # Return the string. 212 return string

213 214

215 - def space_probe(self, ref_chi2=None, params=None, delta=3.0 / 360.0 * 2.0 * pi):

216 """Probe the space around the supposed minimum.""" 217 218 # No function intros. 219 self.interpreter.intro_off() 220 221 # Check the minimum. 222 self.interpreter.calc() 223 print("%-20s %10.5f" % ("chi2 minimum", cdp.chi2)) 224 self.assertAlmostEqual(cdp.chi2, ref_chi2) 225 226 # Test around the minimum using small deviations. 227 for param in params: 228 print("\n\nParam: %s" % param) 229 print("%-20s %10.5f" % ("chi2 orig", ref_chi2)) 230 231 # Get the current value. 232 curr = getattr(cdp, param) 233 234 # Deviate upwards. 235 setattr(cdp, param, curr+delta) 236 self.interpreter.calc() 237 print("%-20s %10.5f" % ("chi2 up", cdp.chi2)) 238 self.assert_(cdp.chi2 > ref_chi2) 239 240 # Deviate downwards. 241 setattr(cdp, param, curr-delta) 242 self.interpreter.calc() 243 print("%-20s %10.5f" % ("chi2 down", cdp.chi2)) 244 self.assert_(cdp.chi2 > ref_chi2) 245 246 # Reset. 247 setattr(cdp, param, curr)

248 249

250 - def test_cam_free_rotor(self):

251 """Test the free rotor frame order model of CaM.""" 252 253 # The flags, execute the script, and then check the chi2 value. 254 self.flags() 255 self.interpreter.run(script_file=self.cam_path+'free_rotor.py') 256 self.check_chi2(26.111745902046135)

257 258

259 - def test_cam_free_rotor_missing_data(self):

260 """Test the free rotor frame order model of CaM.""" 261 262 # The flags, execute the script, and then check the chi2 value. 263 self.flags() 264 self.interpreter.run(script_file=self.cam_path+'free_rotor_missing_data.py') 265 self.check_chi2(19.769652316529044)

266 267

268 - def test_cam_free_rotor_pcs(self):

269 """Test the free rotor frame order model of CaM (with only PCS data).""" 270 271 # The flags, execute the script, and then check the chi2 value. 272 self.flags(rdc=False) 273 self.interpreter.run(script_file=self.cam_path+'free_rotor.py') 274 self.check_chi2(26.0561429411961)

275 276

277 - def test_cam_free_rotor_rdc(self):

278 """Test the free rotor frame order model of CaM (with only RDC data).""" 279 280 # The flags, execute the script, and then check the chi2 value. 281 self.flags(pcs=False) 282 self.interpreter.run(script_file=self.cam_path+'free_rotor.py') 283 self.check_chi2(0.055602960850032274)

284 285

286 - def test_cam_free_rotor2(self):

287 """Test the second free rotor frame order model of CaM.""" 288 289 # The flags, execute the script, and then check the chi2 value. 290 self.flags() 291 self.interpreter.run(script_file=self.cam_path+'free_rotor2.py') 292 self.check_chi2(20.036591746561481)

293 294

295 - def test_cam_free_rotor2_pcs(self):

296 """Test the second free rotor frame order model of CaM (with only PCS data).""" 297 298 # The flags, execute the script, and then check the chi2 value. 299 self.flags(rdc=False) 300 self.interpreter.run(script_file=self.cam_path+'free_rotor2.py') 301 self.check_chi2(19.974062558612736)

302 303

304 - def test_cam_free_rotor2_rdc(self):

305 """Test the second free rotor frame order model of CaM (with only RDC data).""" 306 307 # The flags, execute the script, and then check the chi2 value. 308 self.flags(pcs=False) 309 self.interpreter.run(script_file=self.cam_path+'free_rotor2.py') 310 self.check_chi2(0.062529187948743833)

311 312

313 - def test_cam_iso_cone(self):

314 """Test the isotropic cone, free rotor frame order model of CaM.""" 315 316 # The flags, execute the script, and then check the chi2 value. 317 self.flags() 318 self.interpreter.run(script_file=self.cam_path+'iso_cone.py') 319 self.check_chi2(4.4891048094666539)

320 321

322 - def test_cam_iso_cone_pcs(self):

323 """Test the isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 324 325 # The flags, execute the script, and then check the chi2 value. 326 self.flags(rdc=False) 327 self.interpreter.run(script_file=self.cam_path+'iso_cone.py') 328 self.check_chi2(4.4418007653570815)

329 330

331 - def test_cam_iso_cone_rdc(self):

332 """Test the isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 333 334 # The flags, execute the script, and then check the chi2 value. 335 self.flags(pcs=False) 336 self.interpreter.run(script_file=self.cam_path+'iso_cone.py') 337 self.check_chi2(0.047304044109578447)

338 339

340 - def test_cam_iso_cone_free_rotor(self):

341 """Test the isotropic cone, free rotor frame order model of CaM.""" 342 343 # The flags, execute the script, and then check the chi2 value. 344 self.flags() 345 self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor.py') 346 self.check_chi2(31.400316262936347)

347 348

349 - def test_cam_iso_cone_free_rotor_pcs(self):

350 """Test the isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 351 352 # The flags, execute the script, and then check the chi2 value. 353 self.flags(rdc=False) 354 self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor.py') 355 self.check_chi2(31.340571886727734)

356 357

358 - def test_cam_iso_cone_free_rotor_rdc(self):

359 """Test the isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 360 361 # The flags, execute the script, and then check the chi2 value. 362 self.flags(pcs=False) 363 self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor.py') 364 self.check_chi2(0.058871004304276831)

365 366

367 - def test_cam_iso_cone_free_rotor2(self):

368 """Test the second isotropic cone, free rotor frame order model of CaM.""" 369 370 # The flags, execute the script, and then check the chi2 value. 371 self.flags() 372 self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor2.py') 373 self.check_chi2(25.367430594567658)

374 375

376 - def test_cam_iso_cone_free_rotor2_pcs(self):

377 """Test the second isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 378 379 # The flags, execute the script, and then check the chi2 value. 380 self.flags(rdc=False) 381 self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor2.py') 382 self.check_chi2(25.326543785930376)

383 384

385 - def test_cam_iso_cone_free_rotor2_rdc(self):

386 """Test the second isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 387 388 # The flags, execute the script, and then check the chi2 value. 389 self.flags(pcs=False) 390 self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor2.py') 391 self.check_chi2(0.034276292191227402)

392 393

394 - def test_cam_iso_cone_torsionless(self):

395 """Test the second isotropic cone, free rotor frame order model of CaM.""" 396 397 # The flags, execute the script, and then check the chi2 value. 398 self.flags() 399 self.interpreter.run(script_file=self.cam_path+'iso_cone_torsionless.py') 400 self.check_chi2(0.18003434152054845)

401 402

403 - def test_cam_iso_cone_torsionless_pcs(self):

404 """Test the second isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 405 406 # The flags, execute the script, and then check the chi2 value. 407 self.flags(rdc=False) 408 self.interpreter.run(script_file=self.cam_path+'iso_cone_torsionless.py') 409 self.check_chi2(0.13111619461084989)

410 411

412 - def test_cam_iso_cone_torsionless_rdc(self):

413 """Test the second isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 414 415 # The flags, execute the script, and then check the chi2 value. 416 self.flags(pcs=False) 417 self.interpreter.run(script_file=self.cam_path+'iso_cone_torsionless.py') 418 self.check_chi2(0.04891814690969206)

419 420

421 - def test_cam_pseudo_ellipse(self):

422 """Test the second isotropic cone, free rotor frame order model of CaM.""" 423 424 # The flags, execute the script, and then check the chi2 value. 425 self.flags(opt=True) 426 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse.py') 427 self.check_chi2(1.8246387150578596)

428 429

430 - def test_cam_pseudo_ellipse_pcs(self):

431 """Test the second isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 432 433 # The flags, execute the script, and then check the chi2 value. 434 self.flags(rdc=False) 435 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse.py') 436 self.check_chi2(1.7291771910814087)

437 438

439 - def test_cam_pseudo_ellipse_rdc(self):

440 """Test the second isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 441 442 # The flags, execute the script, and then check the chi2 value. 443 self.flags(pcs=False) 444 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse.py') 445 self.check_chi2(0.095461523976414595)

446 447

448 - def test_cam_pseudo_ellipse2(self):

449 """Test the second isotropic cone, free rotor frame order model of CaM.""" 450 451 # The flags, execute the script, and then check the chi2 value. 452 self.flags() 453 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse2.py') 454 self.check_chi2(1.3234054898860625)

455 456

457 - def test_cam_pseudo_ellipse2_pcs(self):

458 """Test the second isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 459 460 # The flags, execute the script, and then check the chi2 value. 461 self.flags(rdc=False) 462 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse2.py') 463 self.check_chi2(1.2924141815581189)

464 465

466 - def test_cam_pseudo_ellipse2_rdc(self):

467 """Test the second isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 468 469 # The flags, execute the script, and then check the chi2 value. 470 self.flags(pcs=False) 471 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse2.py') 472 self.check_chi2(0.030991308327923742)

473 474

475 - def test_cam_pseudo_ellipse_free_rotor(self):

476 """Test the second isotropic cone, free rotor frame order model of CaM.""" 477 478 # The flags, execute the script, and then check the chi2 value. 479 self.flags() 480 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_free_rotor.py') 481 self.check_chi2(3.1209520727818716)

482 483

484 - def test_cam_pseudo_ellipse_free_rotor_pcs(self):

485 """Test the second isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 486 487 # The flags, execute the script, and then check the chi2 value. 488 self.flags(rdc=False) 489 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_free_rotor.py') 490 self.check_chi2(3.0780325068058922)

491 492

493 - def test_cam_pseudo_ellipse_free_rotor_rdc(self):

494 """Test the second isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 495 496 # The flags, execute the script, and then check the chi2 value. 497 self.flags(pcs=False) 498 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_free_rotor.py') 499 self.check_chi2(0.042919565975988075)

500 501

502 - def test_cam_pseudo_ellipse_torsionless(self):

503 """Test the second isotropic cone, free rotor frame order model of CaM.""" 504 505 # The flags, execute the script, and then check the chi2 value. 506 self.flags() 507 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_torsionless.py') 508 self.check_chi2(4.0391154988414177)

509 510

511 - def test_cam_pseudo_ellipse_torsionless_pcs(self):

512 """Test the second isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 513 514 # The flags, execute the script, and then check the chi2 value. 515 self.flags(rdc=False) 516 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_torsionless.py') 517 self.check_chi2(4.0006946519066426)

518 519

520 - def test_cam_pseudo_ellipse_torsionless_rdc(self):

521 """Test the second isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 522 523 # The flags, execute the script, and then check the chi2 value. 524 self.flags(pcs=False) 525 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_torsionless.py') 526 self.check_chi2(0.038420846934775092)

527 528

529 - def test_cam_rigid(self):

530 """Test the rigid frame order model of CaM.""" 531 532 # The flags, execute the script, and then check the chi2 value. 533 self.flags() 534 self.interpreter.run(script_file=self.cam_path+'rigid.py') 535 self.check_chi2(0.081177248776880595)

536 537

538 - def test_cam_rigid_pcs(self):

539 """Test the rigid frame order model of CaM (with only PCS data).""" 540 541 # The flags, execute the script, and then check the chi2 value. 542 self.flags(rdc=False) 543 self.interpreter.run(script_file=self.cam_path+'rigid.py') 544 self.check_chi2(1.61966778375118e-06)

545 546

547 - def test_cam_rigid_rdc(self):

548 """Test the rigid frame order model of CaM (with only RDC data).""" 549 550 # The flags, execute the script, and then check the chi2 value. 551 self.flags(pcs=False) 552 self.interpreter.run(script_file=self.cam_path+'rigid.py') 553 self.check_chi2(0.081175629109096842)

554 555

556 - def test_cam_rotor(self):

557 """Test the rotor frame order model of CaM.""" 558 559 # The flags, execute the script, and then check the chi2 value. 560 self.flags() 561 self.interpreter.run(script_file=self.cam_path+'rotor.py') 562 self.check_chi2(0.081540635994869701)

563 564

565 - def test_cam_rotor_pcs(self):

566 """Test the rotor frame order model of CaM (with only PCS data).""" 567 568 # The flags, execute the script, and then check the chi2 value. 569 self.flags(rdc=False) 570 self.interpreter.run(script_file=self.cam_path+'rotor.py') 571 self.check_chi2(0.00073477528703013134)

572 573

574 - def test_cam_rotor_rdc(self):

575 """Test the rotor frame order model of CaM (with only RDC data).""" 576 577 # The flags, execute the script, and then check the chi2 value. 578 self.flags(pcs=False) 579 self.interpreter.run(script_file=self.cam_path+'rotor.py') 580 self.check_chi2(0.080805860707837754)

581 582

583 - def test_cam_rotor_2_state(self):

584 """Test the 2-state rotor frame order model of CaM.""" 585 586 # The flags, execute the script, and then check the chi2 value. 587 self.flags() 588 self.interpreter.run(script_file=self.cam_path+'rotor_2_state.py') 589 self.check_chi2(1.0043926000277981)

590 591

592 - def test_cam_rotor_2_state_pcs(self):

593 """Test the 2-state rotor frame order model of CaM (with only PCS data).""" 594 595 # The flags, execute the script, and then check the chi2 value. 596 self.flags(rdc=False) 597 self.interpreter.run(script_file=self.cam_path+'rotor_2_state.py') 598 self.check_chi2(0.019243235025296658)

599 600

601 - def test_cam_rotor_2_state_rdc(self):

602 """Test the 2-state rotor frame order model of CaM (with only RDC data).""" 603 604 # The flags, execute the script, and then check the chi2 value. 605 self.flags(pcs=False) 606 self.interpreter.run(script_file=self.cam_path+'rotor_2_state.py') 607 self.check_chi2(0.98514936500256733)

608 609

610 - def test_cam_rotor2(self):

611 """Test the second rotor frame order model of CaM.""" 612 613 # The flags, execute the script, and then check the chi2 value. 614 self.flags() 615 self.interpreter.run(script_file=self.cam_path+'rotor2.py') 616 self.check_chi2(0.081769384900455433)

617 618

619 - def test_cam_rotor2_pcs(self):

620 """Test the second rotor frame order model of CaM (with only PCS data).""" 621 622 # The flags, execute the script, and then check the chi2 value. 623 self.flags(rdc=False) 624 self.interpreter.run(script_file=self.cam_path+'rotor2.py') 625 self.check_chi2(0.0010998457430728529)

626 627

628 - def test_cam_rotor2_rdc(self):

629 """Test the second rotor frame order model of CaM (with only RDC data).""" 630 631 # The flags, execute the script, and then check the chi2 value. 632 self.flags(pcs=False) 633 self.interpreter.run(script_file=self.cam_path+'rotor2.py') 634 self.check_chi2(0.080669539157379247)

635 636

637 - def fixme_test_model_free_rotor(self):

638 """Test the free rotor frame order model.""" 639 640 # Execute the script. 641 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'free_rotor.py') 642 643 # Check the calculated chi2 value. 644 self.assertAlmostEqual(ds.chi2, 0.0216067401326)

645 646

647 - def fixme_test_model_free_rotor_eigenframe(self):

648 """Test the free rotor frame order model in the eigenframe.""" 649 650 # Execute the script. 651 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'free_rotor_eigenframe.py') 652 653 # Check the calculated chi2 value. 654 self.assertAlmostEqual(ds.chi2, 0.00673210578744)

655 656

657 - def fixme_test_model_iso_cone(self):

658 """Test the isotropic cone frame order model.""" 659 660 # Execute the script. 661 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'iso_cone.py') 662 663 # The reference chi2 values. 664 chi2_ref = [] 665 chi2_ref.append(0.131890484593) 666 chi2_ref.append(0.0539383731611) 667 chi2_ref.append(0.0135056297016) 668 chi2_ref.append(0.0163432453475) 669 chi2_ref.append(0.0775570503917) 670 chi2_ref.append(0.0535055367493) 671 chi2_ref.append(0.0994746492483) 672 chi2_ref.append(0.174830826376) 673 chi2_ref.append(0.193036744906) 674 chi2_ref.append(0.181480810794) 675 chi2_ref.append(0.215863920824) 676 chi2_ref.append(0.170088692559) 677 chi2_ref.append(0.152634493383) 678 chi2_ref.append(0.168711907446) 679 chi2_ref.append(0.168405354086) 680 chi2_ref.append(0.247439860108) 681 chi2_ref.append(0.143487410228) 682 chi2_ref.append(0.148318989268) 683 684 # Check the calculated chi2 values. 685 for i in range(18): 686 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

687 688

689 - def fixme_test_model_iso_cone_free_rotor(self):

690 """Test the free rotor isotropic cone frame order model.""" 691 692 # Execute the script. 693 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'iso_cone_free_rotor.py') 694 695 # The reference chi2 values. 696 chi2_ref = [] 697 chi2_ref.append(0.0177292447567 ) 698 chi2_ref.append(0.0187585146766 ) 699 chi2_ref.append(0.0440519894909 ) 700 chi2_ref.append(0.0225223798489 ) 701 chi2_ref.append(0.0239979046491 ) 702 chi2_ref.append(0.0161048633259 ) 703 chi2_ref.append(0.0267310958091 ) 704 chi2_ref.append(0.0219820914478 ) 705 chi2_ref.append(0.0194880630576 ) 706 chi2_ref.append(0.0348242343833 ) 707 chi2_ref.append(0.0401631858563 ) 708 chi2_ref.append(0.0327461783858 ) 709 chi2_ref.append(0.0391082177884 ) 710 chi2_ref.append(0.0467056691507 ) 711 chi2_ref.append(0.0407175857557 ) 712 chi2_ref.append(0.0441514158832 ) 713 chi2_ref.append(0.042078718831 ) 714 chi2_ref.append(0.0403856796359 ) 715 716 # Check the calculated chi2 values. 717 for i in range(18): 718 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

719 720

721 - def fixme_test_model_iso_cone_free_rotor_eigenframe(self):

722 """Test the free rotor isotropic cone frame order model in the eigenframe.""" 723 724 # Execute the script. 725 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'iso_cone_free_rotor_eigenframe.py') 726 727 # The reference chi2 values. 728 chi2_ref = [] 729 chi2_ref.append(0.115175446978 ) 730 chi2_ref.append(0.156911214374 ) 731 chi2_ref.append(0.209198723492 ) 732 chi2_ref.append(0.155297079942 ) 733 chi2_ref.append(0.0684780584219) 734 chi2_ref.append(0.0781922435531) 735 chi2_ref.append(0.103777394815 ) 736 chi2_ref.append(0.173740596864 ) 737 chi2_ref.append(0.199867814969 ) 738 chi2_ref.append(0.297587241555 ) 739 chi2_ref.append(0.308539214325 ) 740 chi2_ref.append(0.2543934866 ) 741 chi2_ref.append(0.168985365277 ) 742 chi2_ref.append(0.190780393086 ) 743 chi2_ref.append(0.186482798104 ) 744 chi2_ref.append(0.153839910288 ) 745 chi2_ref.append(0.160863854198 ) 746 chi2_ref.append(0.157029368992 ) 747 748 # Check the calculated chi2 values. 749 for i in range(18): 750 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

751 752

753 - def fixme_test_model_pseudo_ellipse(self):

754 """Test the pseudo-ellipse frame order model.""" 755 756 # Execute the script. 757 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'pseudo_ellipse.py') 758 759 # The reference chi2 values. 760 chi2_ref = [] 761 chi2_ref.append(0.0208490007203) 762 chi2_ref.append(0.00958146486076) 763 chi2_ref.append(0.0405488536626) 764 chi2_ref.append(0.0370142845551) 765 chi2_ref.append(0.0204537537661) 766 chi2_ref.append(0.0186122056988) 767 chi2_ref.append(0.0177783016875) 768 chi2_ref.append(0.0311747995923) 769 chi2_ref.append(0.0225532898175) 770 chi2_ref.append(0.0212562065194) 771 chi2_ref.append(0.018939663528) 772 chi2_ref.append(0.0224686987165) 773 chi2_ref.append(0.0201247095045) 774 chi2_ref.append(0.0215343817478) 775 chi2_ref.append(0.016509302331) 776 chi2_ref.append(0.0101988814638) 777 chi2_ref.append(0.00989431182393) 778 chi2_ref.append(0.0123400971524) 779 780 # Check the calculated chi2 values. 781 for i in range(18): 782 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

783 784

785 - def fixme_test_model_pseudo_ellipse_free_rotor(self):

786 """Test the free rotor pseudo-elliptic cone frame order model.""" 787 788 # Execute the script. 789 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'pseudo_ellipse_free_rotor.py') 790 791 # The reference chi2 values. 792 chi2_ref = [[], []] 793 chi2_ref[0].append(0.0493245760341) 794 chi2_ref[0].append(0.0322727678945) 795 chi2_ref[0].append(0.0399505883966) 796 chi2_ref[0].append(0.0122539315721) 797 chi2_ref[0].append(0.0263840505182) 798 chi2_ref[0].append(0.0324871952484) 799 chi2_ref[0].append(0.0247369735031) 800 chi2_ref[0].append(0.0231896861006) 801 chi2_ref[0].append(0.0285947802273) 802 chi2_ref[0].append(0.0345542627808) 803 chi2_ref[0].append(0.0289869422491) 804 chi2_ref[0].append(0.0243038470127) 805 chi2_ref[0].append(0.0226686034191) 806 chi2_ref[0].append(0.0215714556045) 807 chi2_ref[0].append(0.0173836730495) 808 chi2_ref[0].append(0.0182530810025) 809 chi2_ref[0].append(0.0212669211551) 810 chi2_ref[0].append(0.0194359136977) 811 812 chi2_ref[1].append(0.0205287391277) 813 chi2_ref[1].append(0.0246463829816) 814 chi2_ref[1].append(0.0590186061204) 815 chi2_ref[1].append(0.0441193978727) 816 chi2_ref[1].append(0.0424299319779) 817 chi2_ref[1].append(0.032589994611) 818 chi2_ref[1].append(0.0523532207508) 819 chi2_ref[1].append(0.0488535879384) 820 chi2_ref[1].append(0.0424063218455) 821 chi2_ref[1].append(0.0553525984677) 822 chi2_ref[1].append(0.0495587286781) 823 chi2_ref[1].append(0.0446625345909) 824 chi2_ref[1].append(0.0470718361239) 825 chi2_ref[1].append(0.0493615476721) 826 chi2_ref[1].append(0.0492208206006) 827 chi2_ref[1].append(0.0429966323771) 828 chi2_ref[1].append(0.0442849187057) 829 chi2_ref[1].append(0.0436756306414) 830 831 # Check the calculated chi2 values. 832 for j in range(2): 833 for i in range(18): 834 self.assertAlmostEqual(ds.chi2[j][i], chi2_ref[j][i])

835 836

837 - def fixme_test_model_pseudo_ellipse_torsionless(self):

838 """Test the pseudo-ellipse frame order model.""" 839 840 # Execute the script. 841 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'pseudo_ellipse_torsionless.py') 842 843 # The reference chi2 values. 844 chi2_ref = [] 845 chi2_ref.append(0.340228489225) 846 chi2_ref.append(0.260847963487) 847 chi2_ref.append(0.250610744982) 848 chi2_ref.append(0.228947619476) 849 chi2_ref.append(0.251996758815) 850 chi2_ref.append(0.238724080817) 851 chi2_ref.append(0.182383602599) 852 chi2_ref.append(0.172830852017) 853 chi2_ref.append(0.159757813028) 854 chi2_ref.append(0.173833227524) 855 chi2_ref.append(0.156168102428) 856 chi2_ref.append(0.171406869781) 857 chi2_ref.append(0.202653838515) 858 chi2_ref.append(0.198919351788) 859 chi2_ref.append(0.169463187543) 860 chi2_ref.append(0.156867571611) 861 chi2_ref.append(0.146139931983) 862 chi2_ref.append(0.13307108095 ) 863 864 # Check the calculated chi2 values. 865 for i in range(18): 866 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

867 868

869 - def fixme_test_model_rotor(self):

870 """Test the rotor frame order model.""" 871 872 # Execute the script. 873 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'rotor.py') 874 875 # The reference chi2 values. 876 chi2_ref = [] 877 chi2_ref.append(0.00410277546707 ) 878 chi2_ref.append(0.00112443204411 ) 879 chi2_ref.append(0.00759196190331 ) 880 chi2_ref.append(0.0956596925692 ) 881 chi2_ref.append(0.223717470059 ) 882 chi2_ref.append(0.136723330704 ) 883 chi2_ref.append(0.0588253217034 ) 884 chi2_ref.append(0.0774693384156 ) 885 chi2_ref.append(0.0855477856492 ) 886 chi2_ref.append(0.198089516589 ) 887 chi2_ref.append(0.227537351664 ) 888 chi2_ref.append(0.202005777915 ) 889 chi2_ref.append(0.192550395736 ) 890 chi2_ref.append(0.126007906472 ) 891 chi2_ref.append(0.124053264662 ) 892 chi2_ref.append(0.18203965973 ) 893 chi2_ref.append(0.191062017006 ) 894 chi2_ref.append(0.13580013153 ) 895 896 # Check the calculated chi2 values. 897 for i in range(18): 898 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

899 900

901 - def fixme_test_model_rotor_eigenframe(self):

902 """Test the rotor frame order model in the eigenframe.""" 903 904 # Execute the script. 905 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'rotor_eigenframe.py') 906 907 # The reference chi2 values. 908 chi2_ref = [] 909 chi2_ref.append(0.00308229284128) 910 chi2_ref.append(0.0117874014708 ) 911 chi2_ref.append(0.0016108171487 ) 912 chi2_ref.append(0.00532862954549) 913 chi2_ref.append(0.097784753109 ) 914 chi2_ref.append(0.157147901966 ) 915 chi2_ref.append(0.182397051711 ) 916 chi2_ref.append(0.338977916543 ) 917 chi2_ref.append(0.208516866654 ) 918 chi2_ref.append(0.137660115226 ) 919 chi2_ref.append(0.0580816149373 ) 920 chi2_ref.append(0.0476543367845 ) 921 chi2_ref.append(0.0360689584006 ) 922 chi2_ref.append(0.0118024492136 ) 923 chi2_ref.append(0.0824307041139 ) 924 chi2_ref.append(0.0920614159956 ) 925 chi2_ref.append(0.0936464288916 ) 926 chi2_ref.append(0.0823025718101 ) 927 928 # Check the calculated chi2 values. 929 for i in range(18): 930 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

931 932

933 - def fixme_test_opendx_map(self):

934 """Test the mapping of the Euler angle parameters for OpenDx viewing.""" 935 936 # Execute the script. 937 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'opendx_euler_angle_map.py')

938 939

940 - def fixme_test_opt_rigid_no_rot(self):

941 """Test the 'rigid' model for unrotated tensors with no motion.""" 942 943 # Execute the script. 944 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'opt_rigid_no_rot.py') 945 946 # Get the debugging message. 947 self.mesg = self.mesg_opt_debug() 948 949 # Test the values. 950 self.assertEqual(cdp.iter, 92, msg=self.mesg) 951 self.assertEqual(cdp.chi2, 0.0, msg=self.mesg) 952 self.assertEqual(cdp.ave_pos_alpha, 0.0, msg=self.mesg) 953 self.assertEqual(cdp.ave_pos_beta, 0.0, msg=self.mesg) 954 self.assertEqual(cdp.ave_pos_gamma, 0.0, msg=self.mesg)

955 956

957 - def fixme_test_opt_rigid_rand_rot(self):

958 """Test the 'rigid' model for randomly rotated tensors with no motion.""" 959 960 # Execute the script. 961 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'opt_rigid_rand_rot.py') 962 963 # Get the debugging message. 964 self.mesg = self.mesg_opt_debug() 965 966 # Test the values. 967 self.assertAlmostEqual(cdp.chi2, 3.085356555118994e-26, msg=self.mesg) 968 self.assertAlmostEqual(cdp.ave_pos_alpha, 5.0700283197712777, msg=self.mesg) 969 self.assertAlmostEqual(cdp.ave_pos_beta, 2.5615753919522359, msg=self.mesg) 970 self.assertAlmostEqual(cdp.ave_pos_gamma, 0.64895449611163691, msg=self.mesg)

971 972

973 - def fixme_test_parametric_restriction_iso_cone_to_iso_cone_free_rotor(self):

974 """Parametric restriction of the isotropic cone to the free rotor isotropic cone frame order model.""" 975 976 # Execute the script. 977 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'parametric_restriction'+sep+'iso_cone_to_iso_cone_free_rotor.py') 978 979 # The reference chi2 values. 980 chi2_ref = [] 981 chi2_ref.append(0.0177292447567 ) 982 chi2_ref.append(0.0187585146766 ) 983 chi2_ref.append(0.0440519894909 ) 984 chi2_ref.append(0.0225223798489 ) 985 chi2_ref.append(0.0239979046491 ) 986 chi2_ref.append(0.0161048633259 ) 987 chi2_ref.append(0.0267310958091 ) 988 chi2_ref.append(0.0219820914478 ) 989 chi2_ref.append(0.0194880630576 ) 990 chi2_ref.append(0.0348242343833 ) 991 chi2_ref.append(0.0401631858563 ) 992 chi2_ref.append(0.0327461783858 ) 993 chi2_ref.append(0.0391082177884 ) 994 chi2_ref.append(0.0467056691507 ) 995 chi2_ref.append(0.0407175857557 ) 996 chi2_ref.append(0.0441514158832 ) 997 chi2_ref.append(0.042078718831 ) 998 chi2_ref.append(0.0403856796359 ) 999 1000 # Check the calculated chi2 values. 1001 for i in range(18): 1002 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

1003 1004

1005 - def fixme_test_parametric_restriction_pseudo_ellipse_to_iso_cone(self):

1006 """Parametric restriction of the pseudo-ellipse to the isotropic cone frame order model.""" 1007 1008 # Execute the script. 1009 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'parametric_restriction'+sep+'pseudo_ellipse_to_iso_cone.py') 1010 1011 # The reference chi2 values. 1012 chi2_ref = [] 1013 chi2_ref.append(0.131890484593) 1014 chi2_ref.append(0.0539383731611) 1015 chi2_ref.append(0.0135056297016) 1016 chi2_ref.append(0.0163432453475) 1017 chi2_ref.append(0.0775570503917) 1018 chi2_ref.append(0.0535055367493) 1019 chi2_ref.append(0.0994746492483) 1020 chi2_ref.append(0.174830826376) 1021 chi2_ref.append(0.193036744906) 1022 chi2_ref.append(0.181480810794) 1023 chi2_ref.append(0.215863920824) 1024 chi2_ref.append(0.170088692559) 1025 chi2_ref.append(0.152634493383) 1026 chi2_ref.append(0.168711907446) 1027 chi2_ref.append(0.168405354086) 1028 chi2_ref.append(0.247439860108) 1029 chi2_ref.append(0.143487410228) 1030 chi2_ref.append(0.148318989268) 1031 1032 # Check the calculated chi2 values. 1033 for i in range(18): 1034 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

1035 1036

1037 - def fixme_test_parametric_restriction_pseudo_ellipse_to_iso_cone_free_rotor(self):

1038 """Parametric restriction of the pseudo-ellipse to the free rotor isotropic cone frame order model.""" 1039 1040 # Execute the script. 1041 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'parametric_restriction'+sep+'pseudo_ellipse_to_iso_cone_free_rotor.py') 1042 1043 # The reference chi2 values. 1044 chi2_ref = [] 1045 chi2_ref.append(0.0177292447567 ) 1046 chi2_ref.append(0.0187585146766 ) 1047 chi2_ref.append(0.0440519894909 ) 1048 chi2_ref.append(0.0225223798489 ) 1049 chi2_ref.append(0.0239979046491 ) 1050 chi2_ref.append(0.0161048633259 ) 1051 chi2_ref.append(0.0267310958091 ) 1052 chi2_ref.append(0.0219820914478 ) 1053 chi2_ref.append(0.0194880630576 ) 1054 chi2_ref.append(0.0348242343833 ) 1055 chi2_ref.append(0.0401631858563 ) 1056 chi2_ref.append(0.0327461783858 ) 1057 chi2_ref.append(0.0391082177884 ) 1058 chi2_ref.append(0.0467056691507 ) 1059 chi2_ref.append(0.0407175857557 ) 1060 chi2_ref.append(0.0441514158832 ) 1061 chi2_ref.append(0.042078718831 ) 1062 chi2_ref.append(0.0403856796359 ) 1063 1064 # Check the calculated chi2 values. 1065 for i in range(18): 1066 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

1067 1068

1069 - def fixme_test_parametric_restriction_pseudo_ellipse_free_rotor_to_iso_cone(self):

1070 """Parametric restriction of the pseudo-ellipse to the isotropic cone frame order model.""" 1071 1072 # Execute the script. 1073 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'parametric_restriction'+sep+'pseudo_ellipse_free_rotor_to_iso_cone.py') 1074 1075 # The reference chi2 values. 1076 chi2_ref = [] 1077 chi2_ref.append(16957.4964577) 1078 chi2_ref.append(15727.13869) 1079 chi2_ref.append(13903.0982799) 1080 chi2_ref.append(11719.9390681) 1081 chi2_ref.append(9488.44060873) 1082 chi2_ref.append(7425.57820642) 1083 chi2_ref.append(5713.6467735) 1084 chi2_ref.append(4393.3273949) 1085 chi2_ref.append(3452.97770868) 1086 chi2_ref.append(2771.90973598) 1087 chi2_ref.append(2247.44444894) 1088 chi2_ref.append(1788.58977266) 1089 chi2_ref.append(1348.38250916) 1090 chi2_ref.append(921.060703519) 1091 chi2_ref.append(539.03217075) 1092 chi2_ref.append(244.341444558) 1093 chi2_ref.append(58.4566671195) 1094 chi2_ref.append(0.148318989268) 1095 1096 # Check the calculated chi2 values. 1097 for i in range(18): 1098 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

1099 1100

1101 - def fixme_test_parametric_restriction_pseudo_ellipse_free_rotor_to_iso_cone_free_rotor(self):

1102 """Parametric restriction of the free rotor pseudo-ellipse to the free rotor isotropic cone frame order model.""" 1103 1104 # Execute the script. 1105 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'parametric_restriction'+sep+'pseudo_ellipse_free_rotor_to_iso_cone_free_rotor.py') 1106 1107 # The reference chi2 values. 1108 chi2_ref = [] 1109 chi2_ref.append(0.0177292447567 ) 1110 chi2_ref.append(0.0187585146766 ) 1111 chi2_ref.append(0.0440519894909 ) 1112 chi2_ref.append(0.0225223798489 ) 1113 chi2_ref.append(0.0239979046491 ) 1114 chi2_ref.append(0.0161048633259 ) 1115 chi2_ref.append(0.0267310958091 ) 1116 chi2_ref.append(0.0219820914478 ) 1117 chi2_ref.append(0.0194880630576 ) 1118 chi2_ref.append(0.0348242343833 ) 1119 chi2_ref.append(0.0401631858563 ) 1120 chi2_ref.append(0.0327461783858 ) 1121 chi2_ref.append(0.0391082177884 ) 1122 chi2_ref.append(0.0467056691507 ) 1123 chi2_ref.append(0.0407175857557 ) 1124 chi2_ref.append(0.0441514158832 ) 1125 chi2_ref.append(0.042078718831 ) 1126 chi2_ref.append(0.0403856796359 ) 1127 1128 # Check the calculated chi2 values. 1129 for i in range(18): 1130 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

1131 1132

1133 - def fixme_test_pseudo_ellipse(self):

1134 """Test the pseudo-ellipse target function.""" 1135 1136 # Execute the script. 1137 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'pseudo_ellipse.py') 1138 1139 # The reference chi2 value. 1140 chi2 = 0.015865464136741975 1141 1142 # Check the surrounding space. 1143 self.space_probe(ref_chi2=chi2, params=['ave_pos_alpha', 'ave_pos_beta', 'ave_pos_gamma', 'eigen_alpha', 'eigen_beta', 'eigen_gamma', 'cone_theta_x', 'cone_theta_y', 'cone_sigma_max'])

1144 1145

1146 - def fixme_test_pseudo_ellipse_torsionless(self):

1147 """Test the torsionless pseudo-ellipse target function.""" 1148 1149 # Execute the script. 1150 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'pseudo_ellipse_torsionless.py') 1151 1152 # The reference chi2 value. 1153 chi2 = 2.8393866813588198 1154 1155 # Check the surrounding space. 1156 self.space_probe(ref_chi2=chi2, params=['ave_pos_alpha', 'ave_pos_beta', 'ave_pos_gamma', 'eigen_alpha', 'eigen_beta', 'eigen_gamma', 'cone_theta_x', 'cone_theta_y'])

1157 1158

1159 - def test_rigid_data_to_free_rotor_model(self):

1160 """Test the free rotor target function for the data from a rigid test molecule.""" 1161 1162 # Set the model. 1163 ds.model = 'free rotor' 1164 1165 # Execute the script. 1166 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1167 1168 # Check the chi2 value. 1169 self.assertAlmostEqual(cdp.chi2, 94337.620142880114)

1170 1171

1172 - def test_rigid_data_to_iso_cone_model(self):

1173 """Test the iso cone target function for the data from a rigid test molecule.""" 1174 1175 # Set the model. 1176 ds.model = 'iso cone' 1177 1178 # Execute the script. 1179 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1180 1181 # Check the chi2 value. 1182 self.assertAlmostEqual(cdp.chi2, 177.13243371265614)

1183 1184

1185 - def test_rigid_data_to_iso_cone_free_rotor_model(self):

1186 """Test the iso cone, free rotor target function for the data from a rigid test molecule.""" 1187 1188 # Set the model. 1189 ds.model = 'iso cone, free rotor' 1190 1191 # Execute the script. 1192 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1193 1194 # Check the chi2 value. 1195 self.assertAlmostEqual(cdp.chi2, 101218.55718817962)

1196 1197

1198 - def test_rigid_data_to_iso_cone_torsionless_model(self):

1199 """Test the iso cone, torsionless target function for the data from a rigid test molecule.""" 1200 1201 # Set the model. 1202 ds.model = 'iso cone, torsionless' 1203 1204 # Execute the script. 1205 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1206 1207 # Check the chi2 value. 1208 self.assertAlmostEqual(cdp.chi2, 2.7993179077540402)

1209 1210

1211 - def test_rigid_data_to_rigid_model(self):

1212 """Test the rigid target function for the data from a rigid test molecule.""" 1213 1214 # Set the model. 1215 ds.model = 'rigid' 1216 1217 # Execute the script. 1218 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1219 1220 # Check the chi2 value. 1221 self.assertAlmostEqual(cdp.chi2, 0.0113763520134, 5)

1222 1223

1224 - def test_rigid_data_to_rotor_model(self):

1225 """Test the rotor target function for the data from a rigid test molecule.""" 1226 1227 # Set the model. 1228 ds.model = 'rotor' 1229 1230 # Execute the script. 1231 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1232 1233 # Check the chi2 value. 1234 self.assertAlmostEqual(cdp.chi2, 0.96883720077954039)

1235 1236

1237 - def test_rigid_data_to_pseudo_ellipse_model(self):

1238 """Test the pseudo-ellipse target function for the data from a rigid test molecule.""" 1239 1240 # Set the model. 1241 ds.model = 'pseudo-ellipse' 1242 1243 # Execute the script. 1244 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1245 1246 # Check the chi2 value. 1247 self.assertAlmostEqual(cdp.chi2, 177.13243371265639)

1248 1249

1250 - def test_rigid_data_to_pseudo_ellipse_torsionless_model(self):

1251 """Test the pseudo-ellipse, torsionless target function for the data from a rigid test molecule.""" 1252 1253 # Set the model. 1254 ds.model = 'pseudo-ellipse, torsionless' 1255 1256 # Execute the script. 1257 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1258 1259 # Check the chi2 value. 1260 self.assertAlmostEqual(cdp.chi2, 2.7993179077540522)

Source Code for Module test_suite.system_tests.frame_order