test_suite.system_tests.frame

57 """TestCase class for the functional tests of the frame order theories.""" 58

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

60 """Skip the tests if scipy is not installed. 61 62 @keyword methodName: The name of the test. 63 @type methodName: str 64 @keyword skip_tests: A flag which if True will cause a large number of redundant tests to be skipped. 65 @type skip_tests: bool 66 """ 67 68 # Execute the base class method. 69 super(Frame_order, self).__init__(methodName) 70 71 # Tests to skip. 72 blacklist = [ 73 'test_cam_free_rotor_pcs', 74 'test_cam_free_rotor_rdc', 75 'test_cam_free_rotor2_pcs', 76 'test_cam_free_rotor2_rdc', 77 'test_cam_iso_cone_pcs', 78 'test_cam_iso_cone_rdc', 79 'test_cam_iso_cone_free_rotor_pcs', 80 'test_cam_iso_cone_free_rotor_rdc', 81 'test_cam_iso_cone_free_rotor2_pcs', 82 'test_cam_iso_cone_free_rotor2_rdc', 83 'test_cam_iso_cone_torsionless_pcs', 84 'test_cam_iso_cone_torsionless_rdc', 85 'test_cam_pseudo_ellipse2_pcs', 86 'test_cam_pseudo_ellipse2_rdc', 87 'test_cam_pseudo_ellipse_free_rotor_pcs', 88 'test_cam_pseudo_ellipse_free_rotor_rdc', 89 'test_cam_pseudo_ellipse_torsionless_pcs', 90 'test_cam_pseudo_ellipse_torsionless_rdc', 91 'test_cam_rigid_pcs', 92 'test_cam_rigid_rdc', 93 'test_cam_rotor_pcs', 94 'test_cam_rotor_rdc', 95 'test_cam_rotor_2_state_pcs', 96 'test_cam_rotor_2_state_rdc', 97 'test_cam_rotor2_pcs', 98 'test_cam_rotor2_rdc' 99 ] 100 101 # Skip the blacklisted tests. 102 if skip_tests and methodName in blacklist: 103 status.skipped_tests.append([methodName, None, self._skip_type]) 104 105 # Missing module. 106 if not dep_check.scipy_module: 107 # Store in the status object. 108 status.skipped_tests.append([methodName, 'Scipy', self._skip_type])

109 110

111 - def setUp(self):

112 """Set up for all the functional tests.""" 113 114 # The path to the CaM scripts. 115 self.cam_path = status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'cam'+sep 116 117 # Create a temporary directory for dumping files. 118 ds.tmpdir = mkdtemp()

119 120

121 - def tearDown(self):

122 """Clean up after the tests.""" 123 124 # Reset the relax data store. 125 self.interpreter.reset() 126 127 # Remove flags from the status object. 128 if hasattr(status, 'flag_rdc'): 129 del status.flag_rdc 130 if hasattr(status, 'flag_pcs'): 131 del status.flag_pcs

132 133

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

135 """Check the function evaluation.""" 136 137 # Switch back to the original pipe. 138 self.interpreter.pipe.switch('frame order') 139 140 # Get the debugging message. 141 self.mesg = self.mesg_opt_debug() 142 143 # Scale the chi2 values down. 144 if chi2 > 1000.0: 145 chi2 = chi2 / 1000.0 146 chi2_fit = cdp.chi2 / 1000.0 147 elif chi2 > 100.0: 148 chi2 = chi2 / 100.0 149 chi2_fit = cdp.chi2 / 100.0 150 elif chi2 > 10.0: 151 chi2 = chi2 / 10.0 152 chi2_fit = cdp.chi2 / 10.0 153 else: 154 chi2 = chi2 155 chi2_fit = cdp.chi2 156 157 # Check the chi2 value. 158 self.assertAlmostEqual(chi2_fit, chi2, places, msg=self.mesg)

159 160

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

162 """Set a number of flags for the scripts.""" 163 164 # Store the flags. 165 status.flag_rdc = rdc 166 status.flag_pcs = pcs 167 status.flag_opt = opt

168 169

170 - def mesg_opt_debug(self):

171 """Method for returning a string to help debug the minimisation. 172 173 @return: The debugging string. 174 @rtype: str 175 """ 176 177 # Initialise the string. 178 string = 'Optimisation failure.\n\n' 179 180 # Create the string. 181 string = string + "%-18s%-25s\n" % ("System: ", SYSTEM) 182 string = string + "%-18s%-25s\n" % ("Release: ", RELEASE) 183 string = string + "%-18s%-25s\n" % ("Version: ", VERSION) 184 string = string + "%-18s%-25s\n" % ("Win32 version: ", (WIN32_VER[0] + " " + WIN32_VER[1] + " " + WIN32_VER[2] + " " + WIN32_VER[3])) 185 string = string + "%-18s%-25s\n" % ("Distribution: ", (DIST[0] + " " + DIST[1] + " " + DIST[2])) 186 string = string + "%-18s%-25s\n" % ("Architecture: ", (ARCH[0] + " " + ARCH[1])) 187 string = string + "%-18s%-25s\n" % ("Machine: ", MACH) 188 string = string + "%-18s%-25s\n" % ("Processor: ", PROC) 189 string = string + "%-18s%-25s\n" % ("Python version: ", PY_VER) 190 string = string + "%-18s%-25s\n" % ("Numpy version: ", NUMPY_VER) 191 string = string + "%-18s%-25s\n" % ("Libc version: ", (LIBC_VER[0] + " " + LIBC_VER[1])) 192 193 194 # Minimisation info. 195 string = string + "\n" 196 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']: 197 if hasattr(cdp, param): 198 obj = getattr(cdp, param) 199 string = string + "%-15s %30.17g\n" % (param, obj) 200 201 string = string + "%-15s %30.17g\n" % ('chi2:', cdp.chi2) 202 if hasattr(cdp, 'num_int_pts'): 203 string = string + "%-15s %30i\n" % ('num_int_pts:', cdp.num_int_pts) 204 if hasattr(cdp, 'iter') and cdp.iter != None: 205 string = string + "%-15s %30i\n" % ('iter:', cdp.iter) 206 if hasattr(cdp, 'f_count') and cdp.f_count != None: 207 string = string + "%-15s %30i\n" % ('f_count:', cdp.f_count) 208 if hasattr(cdp, 'g_count') and cdp.g_count != None: 209 string = string + "%-15s %30i\n" % ('g_count:', cdp.g_count) 210 if hasattr(cdp, 'h_count') and cdp.h_count != None: 211 string = string + "%-15s %30i\n" % ('h_count:', cdp.h_count) 212 if hasattr(cdp, 'warning'): 213 string = string + "%-15s %30s\n" % ('warning:', cdp.warning) 214 215 # Return the string. 216 return string

217 218

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

220 """Probe the space around the supposed minimum.""" 221 222 # No function intros. 223 self.interpreter.intro_off() 224 225 # Check the minimum. 226 self.interpreter.calc() 227 print("%-20s %10.5f" % ("chi2 minimum", cdp.chi2)) 228 self.assertAlmostEqual(cdp.chi2, ref_chi2) 229 230 # Test around the minimum using small deviations. 231 for param in params: 232 print("\n\nParam: %s" % param) 233 print("%-20s %10.5f" % ("chi2 orig", ref_chi2)) 234 235 # Get the current value. 236 curr = getattr(cdp, param) 237 238 # Deviate upwards. 239 setattr(cdp, param, curr+delta) 240 self.interpreter.calc() 241 print("%-20s %10.5f" % ("chi2 up", cdp.chi2)) 242 self.assert_(cdp.chi2 > ref_chi2) 243 244 # Deviate downwards. 245 setattr(cdp, param, curr-delta) 246 self.interpreter.calc() 247 print("%-20s %10.5f" % ("chi2 down", cdp.chi2)) 248 self.assert_(cdp.chi2 > ref_chi2) 249 250 # Reset. 251 setattr(cdp, param, curr)

252 253

254 - def test_cam_free_rotor(self):

255 """Test the free rotor frame order model of CaM.""" 256 257 # The flags, execute the script, and then check the chi2 value. 258 self.flags() 259 self.interpreter.run(script_file=self.cam_path+'free_rotor.py') 260 self.check_chi2(26.111745902046135)

261 262

263 - def test_cam_free_rotor_missing_data(self):

264 """Test the free rotor frame order model of CaM.""" 265 266 # The flags, execute the script, and then check the chi2 value. 267 self.flags() 268 self.interpreter.run(script_file=self.cam_path+'free_rotor_missing_data.py') 269 self.check_chi2(19.769652316529044)

270 271

272 - def test_cam_free_rotor_pcs(self):

273 """Test the free rotor frame order model of CaM (with only PCS data).""" 274 275 # The flags, execute the script, and then check the chi2 value. 276 self.flags(rdc=False) 277 self.interpreter.run(script_file=self.cam_path+'free_rotor.py') 278 self.check_chi2(26.0561429411961)

279 280

281 - def test_cam_free_rotor_rdc(self):

282 """Test the free rotor frame order model of CaM (with only RDC data).""" 283 284 # The flags, execute the script, and then check the chi2 value. 285 self.flags(pcs=False) 286 self.interpreter.run(script_file=self.cam_path+'free_rotor.py') 287 self.check_chi2(0.055602960850032274)

288 289

290 - def test_cam_free_rotor2(self):

291 """Test the second free rotor frame order model of CaM.""" 292 293 # The flags, execute the script, and then check the chi2 value. 294 self.flags() 295 self.interpreter.run(script_file=self.cam_path+'free_rotor2.py') 296 self.check_chi2(20.036591746561481)

297 298

299 - def test_cam_free_rotor2_pcs(self):

300 """Test the second free rotor frame order model of CaM (with only PCS data).""" 301 302 # The flags, execute the script, and then check the chi2 value. 303 self.flags(rdc=False) 304 self.interpreter.run(script_file=self.cam_path+'free_rotor2.py') 305 self.check_chi2(19.974062558612736)

306 307

308 - def test_cam_free_rotor2_rdc(self):

309 """Test the second free rotor frame order model of CaM (with only RDC data).""" 310 311 # The flags, execute the script, and then check the chi2 value. 312 self.flags(pcs=False) 313 self.interpreter.run(script_file=self.cam_path+'free_rotor2.py') 314 self.check_chi2(0.062529187948743833)

315 316

317 - def test_cam_iso_cone(self):

318 """Test the isotropic cone, free rotor frame order model of CaM.""" 319 320 # The flags, execute the script, and then check the chi2 value. 321 self.flags() 322 self.interpreter.run(script_file=self.cam_path+'iso_cone.py') 323 self.check_chi2(4.4891048094666539)

324 325

326 - def test_cam_iso_cone_pcs(self):

327 """Test the isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 328 329 # The flags, execute the script, and then check the chi2 value. 330 self.flags(rdc=False) 331 self.interpreter.run(script_file=self.cam_path+'iso_cone.py') 332 self.check_chi2(4.4418007653570815)

333 334

335 - def test_cam_iso_cone_rdc(self):

336 """Test the isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 337 338 # The flags, execute the script, and then check the chi2 value. 339 self.flags(pcs=False) 340 self.interpreter.run(script_file=self.cam_path+'iso_cone.py') 341 self.check_chi2(0.047304044109578447)

342 343

344 - def test_cam_iso_cone_free_rotor(self):

345 """Test the isotropic cone, free rotor frame order model of CaM.""" 346 347 # The flags, execute the script, and then check the chi2 value. 348 self.flags() 349 self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor.py') 350 self.check_chi2(31.400316262936347)

351 352

353 - def test_cam_iso_cone_free_rotor_pcs(self):

354 """Test the isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 355 356 # The flags, execute the script, and then check the chi2 value. 357 self.flags(rdc=False) 358 self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor.py') 359 self.check_chi2(31.340571886727734)

360 361

362 - def test_cam_iso_cone_free_rotor_rdc(self):

363 """Test the isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 364 365 # The flags, execute the script, and then check the chi2 value. 366 self.flags(pcs=False) 367 self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor.py') 368 self.check_chi2(0.058871004304276831)

369 370

371 - def test_cam_iso_cone_free_rotor2(self):

372 """Test the second isotropic cone, free rotor frame order model of CaM.""" 373 374 # The flags, execute the script, and then check the chi2 value. 375 self.flags() 376 self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor2.py') 377 self.check_chi2(25.367430594567658)

378 379

380 - def test_cam_iso_cone_free_rotor2_pcs(self):

381 """Test the second isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 382 383 # The flags, execute the script, and then check the chi2 value. 384 self.flags(rdc=False) 385 self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor2.py') 386 self.check_chi2(25.326543785930376)

387 388

389 - def test_cam_iso_cone_free_rotor2_rdc(self):

390 """Test the second isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 391 392 # The flags, execute the script, and then check the chi2 value. 393 self.flags(pcs=False) 394 self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor2.py') 395 self.check_chi2(0.034276292191227402)

396 397

398 - def test_cam_iso_cone_torsionless(self):

399 """Test the second isotropic cone, free rotor frame order model of CaM.""" 400 401 # The flags, execute the script, and then check the chi2 value. 402 self.flags() 403 self.interpreter.run(script_file=self.cam_path+'iso_cone_torsionless.py') 404 self.check_chi2(0.18003434152054845)

405 406

407 - def test_cam_iso_cone_torsionless_pcs(self):

408 """Test the second isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 409 410 # The flags, execute the script, and then check the chi2 value. 411 self.flags(rdc=False) 412 self.interpreter.run(script_file=self.cam_path+'iso_cone_torsionless.py') 413 self.check_chi2(0.13111619461084989)

414 415

416 - def test_cam_iso_cone_torsionless_rdc(self):

417 """Test the second isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 418 419 # The flags, execute the script, and then check the chi2 value. 420 self.flags(pcs=False) 421 self.interpreter.run(script_file=self.cam_path+'iso_cone_torsionless.py') 422 self.check_chi2(0.04891814690969206)

423 424

425 - def test_cam_pseudo_ellipse(self):

426 """Test the second isotropic cone, free rotor frame order model of CaM.""" 427 428 # The flags, execute the script, and then check the chi2 value. 429 self.flags(opt=True) 430 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse.py') 431 self.check_chi2(1.8246387150578596)

432 433

434 - def test_cam_pseudo_ellipse_pcs(self):

435 """Test the second isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 436 437 # The flags, execute the script, and then check the chi2 value. 438 self.flags(rdc=False) 439 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse.py') 440 self.check_chi2(1.7291771910814087)

441 442

443 - def test_cam_pseudo_ellipse_rdc(self):

444 """Test the second isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 445 446 # The flags, execute the script, and then check the chi2 value. 447 self.flags(pcs=False) 448 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse.py') 449 self.check_chi2(0.095461523976414595)

450 451

452 - def test_cam_pseudo_ellipse2(self):

453 """Test the second isotropic cone, free rotor frame order model of CaM.""" 454 455 # The flags, execute the script, and then check the chi2 value. 456 self.flags() 457 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse2.py') 458 self.check_chi2(1.3234054898860625)

459 460

461 - def test_cam_pseudo_ellipse2_pcs(self):

462 """Test the second isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 463 464 # The flags, execute the script, and then check the chi2 value. 465 self.flags(rdc=False) 466 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse2.py') 467 self.check_chi2(1.2924141815581189)

468 469

470 - def test_cam_pseudo_ellipse2_rdc(self):

471 """Test the second isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 472 473 # The flags, execute the script, and then check the chi2 value. 474 self.flags(pcs=False) 475 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse2.py') 476 self.check_chi2(0.030991308327923742)

477 478

479 - def test_cam_pseudo_ellipse_free_rotor(self):

480 """Test the second isotropic cone, free rotor frame order model of CaM.""" 481 482 # The flags, execute the script, and then check the chi2 value. 483 self.flags() 484 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_free_rotor.py') 485 self.check_chi2(3.1209520727818716)

486 487

488 - def test_cam_pseudo_ellipse_free_rotor_pcs(self):

489 """Test the second isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 490 491 # The flags, execute the script, and then check the chi2 value. 492 self.flags(rdc=False) 493 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_free_rotor.py') 494 self.check_chi2(3.0780325068058922)

495 496

497 - def test_cam_pseudo_ellipse_free_rotor_rdc(self):

498 """Test the second isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 499 500 # The flags, execute the script, and then check the chi2 value. 501 self.flags(pcs=False) 502 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_free_rotor.py') 503 self.check_chi2(0.042919565975988075)

504 505

506 - def test_cam_pseudo_ellipse_torsionless(self):

507 """Test the second isotropic cone, free rotor frame order model of CaM.""" 508 509 # The flags, execute the script, and then check the chi2 value. 510 self.flags() 511 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_torsionless.py') 512 self.check_chi2(4.0391154988414177)

513 514

515 - def test_cam_pseudo_ellipse_torsionless_pcs(self):

516 """Test the second isotropic cone, free rotor frame order model of CaM (with only PCS data).""" 517 518 # The flags, execute the script, and then check the chi2 value. 519 self.flags(rdc=False) 520 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_torsionless.py') 521 self.check_chi2(4.0006946519066426)

522 523

524 - def test_cam_pseudo_ellipse_torsionless_rdc(self):

525 """Test the second isotropic cone, free rotor frame order model of CaM (with only RDC data).""" 526 527 # The flags, execute the script, and then check the chi2 value. 528 self.flags(pcs=False) 529 self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_torsionless.py') 530 self.check_chi2(0.038420846934775092)

531 532

533 - def test_cam_rigid(self):

534 """Test the rigid frame order model of CaM.""" 535 536 # The flags, execute the script, and then check the chi2 value. 537 self.flags() 538 self.interpreter.run(script_file=self.cam_path+'rigid.py') 539 self.check_chi2(0.081177248776880595)

540 541

542 - def test_cam_rigid_pcs(self):

543 """Test the rigid frame order model of CaM (with only PCS data).""" 544 545 # The flags, execute the script, and then check the chi2 value. 546 self.flags(rdc=False) 547 self.interpreter.run(script_file=self.cam_path+'rigid.py') 548 self.check_chi2(1.61966778375118e-06)

549 550

551 - def test_cam_rigid_rdc(self):

552 """Test the rigid frame order model of CaM (with only RDC data).""" 553 554 # The flags, execute the script, and then check the chi2 value. 555 self.flags(pcs=False) 556 self.interpreter.run(script_file=self.cam_path+'rigid.py') 557 self.check_chi2(0.081175629109096842)

558 559

560 - def test_cam_rotor(self):

561 """Test the rotor frame order model of CaM.""" 562 563 # The flags, execute the script, and then check the chi2 value. 564 self.flags() 565 self.interpreter.run(script_file=self.cam_path+'rotor.py') 566 self.check_chi2(0.081540635994869701)

567 568

569 - def test_cam_rotor_pcs(self):

570 """Test the rotor frame order model of CaM (with only PCS data).""" 571 572 # The flags, execute the script, and then check the chi2 value. 573 self.flags(rdc=False) 574 self.interpreter.run(script_file=self.cam_path+'rotor.py') 575 self.check_chi2(0.00073477528703013134)

576 577

578 - def test_cam_rotor_rdc(self):

579 """Test the rotor frame order model of CaM (with only RDC data).""" 580 581 # The flags, execute the script, and then check the chi2 value. 582 self.flags(pcs=False) 583 self.interpreter.run(script_file=self.cam_path+'rotor.py') 584 self.check_chi2(0.080805860707837754)

585 586

587 - def test_cam_rotor_2_state(self):

588 """Test the 2-state rotor frame order model of CaM.""" 589 590 # The flags, execute the script, and then check the chi2 value. 591 self.flags() 592 self.interpreter.run(script_file=self.cam_path+'rotor_2_state.py') 593 self.check_chi2(1.0043926000277981)

594 595

596 - def test_cam_rotor_2_state_pcs(self):

597 """Test the 2-state rotor frame order model of CaM (with only PCS data).""" 598 599 # The flags, execute the script, and then check the chi2 value. 600 self.flags(rdc=False) 601 self.interpreter.run(script_file=self.cam_path+'rotor_2_state.py') 602 self.check_chi2(0.019243235025296658)

603 604

605 - def test_cam_rotor_2_state_rdc(self):

606 """Test the 2-state rotor frame order model of CaM (with only RDC data).""" 607 608 # The flags, execute the script, and then check the chi2 value. 609 self.flags(pcs=False) 610 self.interpreter.run(script_file=self.cam_path+'rotor_2_state.py') 611 self.check_chi2(0.98514936500256733)

612 613

614 - def test_cam_rotor2(self):

615 """Test the second rotor frame order model of CaM.""" 616 617 # The flags, execute the script, and then check the chi2 value. 618 self.flags() 619 self.interpreter.run(script_file=self.cam_path+'rotor2.py') 620 self.check_chi2(0.081769384900455433)

621 622

623 - def test_cam_rotor2_pcs(self):

624 """Test the second rotor frame order model of CaM (with only PCS data).""" 625 626 # The flags, execute the script, and then check the chi2 value. 627 self.flags(rdc=False) 628 self.interpreter.run(script_file=self.cam_path+'rotor2.py') 629 self.check_chi2(0.0010998457430728529)

630 631

632 - def test_cam_rotor2_rdc(self):

633 """Test the second rotor frame order model of CaM (with only RDC data).""" 634 635 # The flags, execute the script, and then check the chi2 value. 636 self.flags(pcs=False) 637 self.interpreter.run(script_file=self.cam_path+'rotor2.py') 638 self.check_chi2(0.080669539157379247)

639 640

641 - def test_generate_rotor2_distribution(self):

642 """Generate the rotor2 distribution of CaM.""" 643 644 # Execute the script. 645 self.interpreter.run(script_file=self.cam_path+'generate_rotor2_distribution.py')

646 647

648 - def fixme_test_model_free_rotor(self):

649 """Test the free rotor frame order model.""" 650 651 # Execute the script. 652 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'free_rotor.py') 653 654 # Check the calculated chi2 value. 655 self.assertAlmostEqual(ds.chi2, 0.0216067401326)

656 657

658 - def fixme_test_model_free_rotor_eigenframe(self):

659 """Test the free rotor frame order model in the eigenframe.""" 660 661 # Execute the script. 662 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') 663 664 # Check the calculated chi2 value. 665 self.assertAlmostEqual(ds.chi2, 0.00673210578744)

666 667

668 - def fixme_test_model_iso_cone(self):

669 """Test the isotropic cone frame order model.""" 670 671 # Execute the script. 672 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'iso_cone.py') 673 674 # The reference chi2 values. 675 chi2_ref = [] 676 chi2_ref.append(0.131890484593) 677 chi2_ref.append(0.0539383731611) 678 chi2_ref.append(0.0135056297016) 679 chi2_ref.append(0.0163432453475) 680 chi2_ref.append(0.0775570503917) 681 chi2_ref.append(0.0535055367493) 682 chi2_ref.append(0.0994746492483) 683 chi2_ref.append(0.174830826376) 684 chi2_ref.append(0.193036744906) 685 chi2_ref.append(0.181480810794) 686 chi2_ref.append(0.215863920824) 687 chi2_ref.append(0.170088692559) 688 chi2_ref.append(0.152634493383) 689 chi2_ref.append(0.168711907446) 690 chi2_ref.append(0.168405354086) 691 chi2_ref.append(0.247439860108) 692 chi2_ref.append(0.143487410228) 693 chi2_ref.append(0.148318989268) 694 695 # Check the calculated chi2 values. 696 for i in range(18): 697 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

698 699

700 - def fixme_test_model_iso_cone_free_rotor(self):

701 """Test the free rotor isotropic cone frame order model.""" 702 703 # Execute the script. 704 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') 705 706 # The reference chi2 values. 707 chi2_ref = [] 708 chi2_ref.append(0.0177292447567 ) 709 chi2_ref.append(0.0187585146766 ) 710 chi2_ref.append(0.0440519894909 ) 711 chi2_ref.append(0.0225223798489 ) 712 chi2_ref.append(0.0239979046491 ) 713 chi2_ref.append(0.0161048633259 ) 714 chi2_ref.append(0.0267310958091 ) 715 chi2_ref.append(0.0219820914478 ) 716 chi2_ref.append(0.0194880630576 ) 717 chi2_ref.append(0.0348242343833 ) 718 chi2_ref.append(0.0401631858563 ) 719 chi2_ref.append(0.0327461783858 ) 720 chi2_ref.append(0.0391082177884 ) 721 chi2_ref.append(0.0467056691507 ) 722 chi2_ref.append(0.0407175857557 ) 723 chi2_ref.append(0.0441514158832 ) 724 chi2_ref.append(0.042078718831 ) 725 chi2_ref.append(0.0403856796359 ) 726 727 # Check the calculated chi2 values. 728 for i in range(18): 729 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

730 731

732 - def fixme_test_model_iso_cone_free_rotor_eigenframe(self):

733 """Test the free rotor isotropic cone frame order model in the eigenframe.""" 734 735 # Execute the script. 736 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') 737 738 # The reference chi2 values. 739 chi2_ref = [] 740 chi2_ref.append(0.115175446978 ) 741 chi2_ref.append(0.156911214374 ) 742 chi2_ref.append(0.209198723492 ) 743 chi2_ref.append(0.155297079942 ) 744 chi2_ref.append(0.0684780584219) 745 chi2_ref.append(0.0781922435531) 746 chi2_ref.append(0.103777394815 ) 747 chi2_ref.append(0.173740596864 ) 748 chi2_ref.append(0.199867814969 ) 749 chi2_ref.append(0.297587241555 ) 750 chi2_ref.append(0.308539214325 ) 751 chi2_ref.append(0.2543934866 ) 752 chi2_ref.append(0.168985365277 ) 753 chi2_ref.append(0.190780393086 ) 754 chi2_ref.append(0.186482798104 ) 755 chi2_ref.append(0.153839910288 ) 756 chi2_ref.append(0.160863854198 ) 757 chi2_ref.append(0.157029368992 ) 758 759 # Check the calculated chi2 values. 760 for i in range(18): 761 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

762 763

764 - def fixme_test_model_pseudo_ellipse(self):

765 """Test the pseudo-ellipse frame order model.""" 766 767 # Execute the script. 768 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'pseudo_ellipse.py') 769 770 # The reference chi2 values. 771 chi2_ref = [] 772 chi2_ref.append(0.0208490007203) 773 chi2_ref.append(0.00958146486076) 774 chi2_ref.append(0.0405488536626) 775 chi2_ref.append(0.0370142845551) 776 chi2_ref.append(0.0204537537661) 777 chi2_ref.append(0.0186122056988) 778 chi2_ref.append(0.0177783016875) 779 chi2_ref.append(0.0311747995923) 780 chi2_ref.append(0.0225532898175) 781 chi2_ref.append(0.0212562065194) 782 chi2_ref.append(0.018939663528) 783 chi2_ref.append(0.0224686987165) 784 chi2_ref.append(0.0201247095045) 785 chi2_ref.append(0.0215343817478) 786 chi2_ref.append(0.016509302331) 787 chi2_ref.append(0.0101988814638) 788 chi2_ref.append(0.00989431182393) 789 chi2_ref.append(0.0123400971524) 790 791 # Check the calculated chi2 values. 792 for i in range(18): 793 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

794 795

796 - def fixme_test_model_pseudo_ellipse_free_rotor(self):

797 """Test the free rotor pseudo-elliptic cone frame order model.""" 798 799 # Execute the script. 800 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') 801 802 # The reference chi2 values. 803 chi2_ref = [[], []] 804 chi2_ref[0].append(0.0493245760341) 805 chi2_ref[0].append(0.0322727678945) 806 chi2_ref[0].append(0.0399505883966) 807 chi2_ref[0].append(0.0122539315721) 808 chi2_ref[0].append(0.0263840505182) 809 chi2_ref[0].append(0.0324871952484) 810 chi2_ref[0].append(0.0247369735031) 811 chi2_ref[0].append(0.0231896861006) 812 chi2_ref[0].append(0.0285947802273) 813 chi2_ref[0].append(0.0345542627808) 814 chi2_ref[0].append(0.0289869422491) 815 chi2_ref[0].append(0.0243038470127) 816 chi2_ref[0].append(0.0226686034191) 817 chi2_ref[0].append(0.0215714556045) 818 chi2_ref[0].append(0.0173836730495) 819 chi2_ref[0].append(0.0182530810025) 820 chi2_ref[0].append(0.0212669211551) 821 chi2_ref[0].append(0.0194359136977) 822 823 chi2_ref[1].append(0.0205287391277) 824 chi2_ref[1].append(0.0246463829816) 825 chi2_ref[1].append(0.0590186061204) 826 chi2_ref[1].append(0.0441193978727) 827 chi2_ref[1].append(0.0424299319779) 828 chi2_ref[1].append(0.032589994611) 829 chi2_ref[1].append(0.0523532207508) 830 chi2_ref[1].append(0.0488535879384) 831 chi2_ref[1].append(0.0424063218455) 832 chi2_ref[1].append(0.0553525984677) 833 chi2_ref[1].append(0.0495587286781) 834 chi2_ref[1].append(0.0446625345909) 835 chi2_ref[1].append(0.0470718361239) 836 chi2_ref[1].append(0.0493615476721) 837 chi2_ref[1].append(0.0492208206006) 838 chi2_ref[1].append(0.0429966323771) 839 chi2_ref[1].append(0.0442849187057) 840 chi2_ref[1].append(0.0436756306414) 841 842 # Check the calculated chi2 values. 843 for j in range(2): 844 for i in range(18): 845 self.assertAlmostEqual(ds.chi2[j][i], chi2_ref[j][i])

846 847

848 - def fixme_test_model_pseudo_ellipse_torsionless(self):

849 """Test the pseudo-ellipse frame order model.""" 850 851 # Execute the script. 852 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') 853 854 # The reference chi2 values. 855 chi2_ref = [] 856 chi2_ref.append(0.340228489225) 857 chi2_ref.append(0.260847963487) 858 chi2_ref.append(0.250610744982) 859 chi2_ref.append(0.228947619476) 860 chi2_ref.append(0.251996758815) 861 chi2_ref.append(0.238724080817) 862 chi2_ref.append(0.182383602599) 863 chi2_ref.append(0.172830852017) 864 chi2_ref.append(0.159757813028) 865 chi2_ref.append(0.173833227524) 866 chi2_ref.append(0.156168102428) 867 chi2_ref.append(0.171406869781) 868 chi2_ref.append(0.202653838515) 869 chi2_ref.append(0.198919351788) 870 chi2_ref.append(0.169463187543) 871 chi2_ref.append(0.156867571611) 872 chi2_ref.append(0.146139931983) 873 chi2_ref.append(0.13307108095 ) 874 875 # Check the calculated chi2 values. 876 for i in range(18): 877 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

878 879

880 - def fixme_test_model_rotor(self):

881 """Test the rotor frame order model.""" 882 883 # Execute the script. 884 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'rotor.py') 885 886 # The reference chi2 values. 887 chi2_ref = [] 888 chi2_ref.append(0.00410277546707 ) 889 chi2_ref.append(0.00112443204411 ) 890 chi2_ref.append(0.00759196190331 ) 891 chi2_ref.append(0.0956596925692 ) 892 chi2_ref.append(0.223717470059 ) 893 chi2_ref.append(0.136723330704 ) 894 chi2_ref.append(0.0588253217034 ) 895 chi2_ref.append(0.0774693384156 ) 896 chi2_ref.append(0.0855477856492 ) 897 chi2_ref.append(0.198089516589 ) 898 chi2_ref.append(0.227537351664 ) 899 chi2_ref.append(0.202005777915 ) 900 chi2_ref.append(0.192550395736 ) 901 chi2_ref.append(0.126007906472 ) 902 chi2_ref.append(0.124053264662 ) 903 chi2_ref.append(0.18203965973 ) 904 chi2_ref.append(0.191062017006 ) 905 chi2_ref.append(0.13580013153 ) 906 907 # Check the calculated chi2 values. 908 for i in range(18): 909 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

910 911

912 - def fixme_test_model_rotor_eigenframe(self):

913 """Test the rotor frame order model in the eigenframe.""" 914 915 # Execute the script. 916 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'model_calcs'+sep+'rotor_eigenframe.py') 917 918 # The reference chi2 values. 919 chi2_ref = [] 920 chi2_ref.append(0.00308229284128) 921 chi2_ref.append(0.0117874014708 ) 922 chi2_ref.append(0.0016108171487 ) 923 chi2_ref.append(0.00532862954549) 924 chi2_ref.append(0.097784753109 ) 925 chi2_ref.append(0.157147901966 ) 926 chi2_ref.append(0.182397051711 ) 927 chi2_ref.append(0.338977916543 ) 928 chi2_ref.append(0.208516866654 ) 929 chi2_ref.append(0.137660115226 ) 930 chi2_ref.append(0.0580816149373 ) 931 chi2_ref.append(0.0476543367845 ) 932 chi2_ref.append(0.0360689584006 ) 933 chi2_ref.append(0.0118024492136 ) 934 chi2_ref.append(0.0824307041139 ) 935 chi2_ref.append(0.0920614159956 ) 936 chi2_ref.append(0.0936464288916 ) 937 chi2_ref.append(0.0823025718101 ) 938 939 # Check the calculated chi2 values. 940 for i in range(18): 941 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

942 943

944 - def fixme_test_opendx_map(self):

945 """Test the mapping of the Euler angle parameters for OpenDx viewing.""" 946 947 # Execute the script. 948 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'opendx_euler_angle_map.py')

949 950

951 - def fixme_test_opt_rigid_no_rot(self):

952 """Test the 'rigid' model for unrotated tensors with no motion.""" 953 954 # Execute the script. 955 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'opt_rigid_no_rot.py') 956 957 # Get the debugging message. 958 self.mesg = self.mesg_opt_debug() 959 960 # Test the values. 961 self.assertEqual(cdp.iter, 92, msg=self.mesg) 962 self.assertEqual(cdp.chi2, 0.0, msg=self.mesg) 963 self.assertEqual(cdp.ave_pos_alpha, 0.0, msg=self.mesg) 964 self.assertEqual(cdp.ave_pos_beta, 0.0, msg=self.mesg) 965 self.assertEqual(cdp.ave_pos_gamma, 0.0, msg=self.mesg)

966 967

968 - def fixme_test_opt_rigid_rand_rot(self):

969 """Test the 'rigid' model for randomly rotated tensors with no motion.""" 970 971 # Execute the script. 972 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'opt_rigid_rand_rot.py') 973 974 # Get the debugging message. 975 self.mesg = self.mesg_opt_debug() 976 977 # Test the values. 978 self.assertAlmostEqual(cdp.chi2, 3.085356555118994e-26, msg=self.mesg) 979 self.assertAlmostEqual(cdp.ave_pos_alpha, 5.0700283197712777, msg=self.mesg) 980 self.assertAlmostEqual(cdp.ave_pos_beta, 2.5615753919522359, msg=self.mesg) 981 self.assertAlmostEqual(cdp.ave_pos_gamma, 0.64895449611163691, msg=self.mesg)

982 983

984 - def fixme_test_parametric_restriction_iso_cone_to_iso_cone_free_rotor(self):

985 """Parametric restriction of the isotropic cone to the free rotor isotropic cone frame order model.""" 986 987 # Execute the script. 988 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') 989 990 # The reference chi2 values. 991 chi2_ref = [] 992 chi2_ref.append(0.0177292447567 ) 993 chi2_ref.append(0.0187585146766 ) 994 chi2_ref.append(0.0440519894909 ) 995 chi2_ref.append(0.0225223798489 ) 996 chi2_ref.append(0.0239979046491 ) 997 chi2_ref.append(0.0161048633259 ) 998 chi2_ref.append(0.0267310958091 ) 999 chi2_ref.append(0.0219820914478 ) 1000 chi2_ref.append(0.0194880630576 ) 1001 chi2_ref.append(0.0348242343833 ) 1002 chi2_ref.append(0.0401631858563 ) 1003 chi2_ref.append(0.0327461783858 ) 1004 chi2_ref.append(0.0391082177884 ) 1005 chi2_ref.append(0.0467056691507 ) 1006 chi2_ref.append(0.0407175857557 ) 1007 chi2_ref.append(0.0441514158832 ) 1008 chi2_ref.append(0.042078718831 ) 1009 chi2_ref.append(0.0403856796359 ) 1010 1011 # Check the calculated chi2 values. 1012 for i in range(18): 1013 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

1014 1015

1016 - def fixme_test_parametric_restriction_pseudo_ellipse_to_iso_cone(self):

1017 """Parametric restriction of the pseudo-ellipse to the isotropic cone frame order model.""" 1018 1019 # Execute the script. 1020 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') 1021 1022 # The reference chi2 values. 1023 chi2_ref = [] 1024 chi2_ref.append(0.131890484593) 1025 chi2_ref.append(0.0539383731611) 1026 chi2_ref.append(0.0135056297016) 1027 chi2_ref.append(0.0163432453475) 1028 chi2_ref.append(0.0775570503917) 1029 chi2_ref.append(0.0535055367493) 1030 chi2_ref.append(0.0994746492483) 1031 chi2_ref.append(0.174830826376) 1032 chi2_ref.append(0.193036744906) 1033 chi2_ref.append(0.181480810794) 1034 chi2_ref.append(0.215863920824) 1035 chi2_ref.append(0.170088692559) 1036 chi2_ref.append(0.152634493383) 1037 chi2_ref.append(0.168711907446) 1038 chi2_ref.append(0.168405354086) 1039 chi2_ref.append(0.247439860108) 1040 chi2_ref.append(0.143487410228) 1041 chi2_ref.append(0.148318989268) 1042 1043 # Check the calculated chi2 values. 1044 for i in range(18): 1045 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

1046 1047

1048 - def fixme_test_parametric_restriction_pseudo_ellipse_to_iso_cone_free_rotor(self):

1049 """Parametric restriction of the pseudo-ellipse to the free rotor isotropic cone frame order model.""" 1050 1051 # Execute the script. 1052 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') 1053 1054 # The reference chi2 values. 1055 chi2_ref = [] 1056 chi2_ref.append(0.0177292447567 ) 1057 chi2_ref.append(0.0187585146766 ) 1058 chi2_ref.append(0.0440519894909 ) 1059 chi2_ref.append(0.0225223798489 ) 1060 chi2_ref.append(0.0239979046491 ) 1061 chi2_ref.append(0.0161048633259 ) 1062 chi2_ref.append(0.0267310958091 ) 1063 chi2_ref.append(0.0219820914478 ) 1064 chi2_ref.append(0.0194880630576 ) 1065 chi2_ref.append(0.0348242343833 ) 1066 chi2_ref.append(0.0401631858563 ) 1067 chi2_ref.append(0.0327461783858 ) 1068 chi2_ref.append(0.0391082177884 ) 1069 chi2_ref.append(0.0467056691507 ) 1070 chi2_ref.append(0.0407175857557 ) 1071 chi2_ref.append(0.0441514158832 ) 1072 chi2_ref.append(0.042078718831 ) 1073 chi2_ref.append(0.0403856796359 ) 1074 1075 # Check the calculated chi2 values. 1076 for i in range(18): 1077 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

1078 1079

1080 - def fixme_test_parametric_restriction_pseudo_ellipse_free_rotor_to_iso_cone(self):

1081 """Parametric restriction of the pseudo-ellipse to the isotropic cone frame order model.""" 1082 1083 # Execute the script. 1084 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') 1085 1086 # The reference chi2 values. 1087 chi2_ref = [] 1088 chi2_ref.append(16957.4964577) 1089 chi2_ref.append(15727.13869) 1090 chi2_ref.append(13903.0982799) 1091 chi2_ref.append(11719.9390681) 1092 chi2_ref.append(9488.44060873) 1093 chi2_ref.append(7425.57820642) 1094 chi2_ref.append(5713.6467735) 1095 chi2_ref.append(4393.3273949) 1096 chi2_ref.append(3452.97770868) 1097 chi2_ref.append(2771.90973598) 1098 chi2_ref.append(2247.44444894) 1099 chi2_ref.append(1788.58977266) 1100 chi2_ref.append(1348.38250916) 1101 chi2_ref.append(921.060703519) 1102 chi2_ref.append(539.03217075) 1103 chi2_ref.append(244.341444558) 1104 chi2_ref.append(58.4566671195) 1105 chi2_ref.append(0.148318989268) 1106 1107 # Check the calculated chi2 values. 1108 for i in range(18): 1109 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

1110 1111

1112 - def fixme_test_parametric_restriction_pseudo_ellipse_free_rotor_to_iso_cone_free_rotor(self):

1113 """Parametric restriction of the free rotor pseudo-ellipse to the free rotor isotropic cone frame order model.""" 1114 1115 # Execute the script. 1116 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') 1117 1118 # The reference chi2 values. 1119 chi2_ref = [] 1120 chi2_ref.append(0.0177292447567 ) 1121 chi2_ref.append(0.0187585146766 ) 1122 chi2_ref.append(0.0440519894909 ) 1123 chi2_ref.append(0.0225223798489 ) 1124 chi2_ref.append(0.0239979046491 ) 1125 chi2_ref.append(0.0161048633259 ) 1126 chi2_ref.append(0.0267310958091 ) 1127 chi2_ref.append(0.0219820914478 ) 1128 chi2_ref.append(0.0194880630576 ) 1129 chi2_ref.append(0.0348242343833 ) 1130 chi2_ref.append(0.0401631858563 ) 1131 chi2_ref.append(0.0327461783858 ) 1132 chi2_ref.append(0.0391082177884 ) 1133 chi2_ref.append(0.0467056691507 ) 1134 chi2_ref.append(0.0407175857557 ) 1135 chi2_ref.append(0.0441514158832 ) 1136 chi2_ref.append(0.042078718831 ) 1137 chi2_ref.append(0.0403856796359 ) 1138 1139 # Check the calculated chi2 values. 1140 for i in range(18): 1141 self.assertAlmostEqual(ds.chi2[i], chi2_ref[i])

1142 1143

1144 - def fixme_test_pseudo_ellipse(self):

1145 """Test the pseudo-ellipse target function.""" 1146 1147 # Execute the script. 1148 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'pseudo_ellipse.py') 1149 1150 # The reference chi2 value. 1151 chi2 = 0.015865464136741975 1152 1153 # Check the surrounding space. 1154 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'])

1155 1156

1157 - def fixme_test_pseudo_ellipse_torsionless(self):

1158 """Test the torsionless pseudo-ellipse target function.""" 1159 1160 # Execute the script. 1161 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'pseudo_ellipse_torsionless.py') 1162 1163 # The reference chi2 value. 1164 chi2 = 2.8393866813588198 1165 1166 # Check the surrounding space. 1167 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'])

1168 1169

1170 - def test_rigid_data_to_free_rotor_model(self):

1171 """Test the free rotor target function for the data from a rigid test molecule.""" 1172 1173 # Set the model. 1174 ds.model = 'free rotor' 1175 1176 # Execute the script. 1177 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1178 1179 # Check the chi2 value. 1180 self.assertAlmostEqual(cdp.chi2, 94337.620142880114)

1181 1182

1183 - def test_rigid_data_to_iso_cone_model(self):

1184 """Test the iso cone target function for the data from a rigid test molecule.""" 1185 1186 # Set the model. 1187 ds.model = 'iso cone' 1188 1189 # Execute the script. 1190 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1191 1192 # Check the chi2 value. 1193 self.assertAlmostEqual(cdp.chi2, 177.13243371265614)

1194 1195

1196 - def test_rigid_data_to_iso_cone_free_rotor_model(self):

1197 """Test the iso cone, free rotor target function for the data from a rigid test molecule.""" 1198 1199 # Set the model. 1200 ds.model = 'iso cone, free rotor' 1201 1202 # Execute the script. 1203 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1204 1205 # Check the chi2 value. 1206 self.assertAlmostEqual(cdp.chi2, 101218.55718817962)

1207 1208

1209 - def test_rigid_data_to_iso_cone_torsionless_model(self):

1210 """Test the iso cone, torsionless target function for the data from a rigid test molecule.""" 1211 1212 # Set the model. 1213 ds.model = 'iso cone, torsionless' 1214 1215 # Execute the script. 1216 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1217 1218 # Check the chi2 value. 1219 self.assertAlmostEqual(cdp.chi2, 2.7993179077540402)

1220 1221

1222 - def test_rigid_data_to_rigid_model(self):

1223 """Test the rigid target function for the data from a rigid test molecule.""" 1224 1225 # Set the model. 1226 ds.model = 'rigid' 1227 1228 # Execute the script. 1229 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1230 1231 # Check the chi2 value. 1232 self.assertAlmostEqual(cdp.chi2, 0.0113763520134, 5)

1233 1234

1235 - def test_rigid_data_to_rotor_model(self):

1236 """Test the rotor target function for the data from a rigid test molecule.""" 1237 1238 # Set the model. 1239 ds.model = 'rotor' 1240 1241 # Execute the script. 1242 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1243 1244 # Check the chi2 value. 1245 self.assertAlmostEqual(cdp.chi2, 0.96883720077954039)

1246 1247

1248 - def test_rigid_data_to_pseudo_ellipse_model(self):

1249 """Test the pseudo-ellipse target function for the data from a rigid test molecule.""" 1250 1251 # Set the model. 1252 ds.model = 'pseudo-ellipse' 1253 1254 # Execute the script. 1255 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1256 1257 # Check the chi2 value. 1258 self.assertAlmostEqual(cdp.chi2, 177.13243371265639)

1259 1260

1261 - def test_rigid_data_to_pseudo_ellipse_torsionless_model(self):

1262 """Test the pseudo-ellipse, torsionless target function for the data from a rigid test molecule.""" 1263 1264 # Set the model. 1265 ds.model = 'pseudo-ellipse, torsionless' 1266 1267 # Execute the script. 1268 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py') 1269 1270 # Check the chi2 value. 1271 self.assertAlmostEqual(cdp.chi2, 2.7993179077540522)

Source Code for Module test_suite.system_tests.frame_order