test_suite.system

39 """Class for testing PCS operations.""" 40

41 - def test_corr_plot(self):

42 """Test the operation of the pcs.corr_plot user function.""" 43 44 # Create a data pipe. 45 self.interpreter.pipe.create('orig', 'N-state') 46 47 # Data directory. 48 dir = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep 49 50 # Load the spins. 51 self.interpreter.sequence.read(file='pcs.txt', dir=dir, spin_name_col=1) 52 self.interpreter.sequence.display() 53 54 # Load the PCSs. 55 self.interpreter.pcs.read(align_id='tb', file='pcs.txt', dir=dir, spin_name_col=1, data_col=2) 56 self.interpreter.sequence.display() 57 58 # Create back-calculated PCS values from the real values. 59 for spin in spin_loop(): 60 if hasattr(spin, 'pcs'): 61 if not hasattr(spin, 'pcs_bc'): 62 spin.pcs_bc = {} 63 spin.pcs_bc['tb'] = spin.pcs['tb'] 64 if spin.pcs_bc['tb'] != None: 65 spin.pcs_bc['tb'] += 1.0 66 67 # Correlation plot. 68 ds.tmpfile_handle, ds.tmpfile = mkstemp(suffix='.agr') 69 self.interpreter.pcs.corr_plot(format='grace', title='Test', subtitle='Test2', file=ds.tmpfile, dir=None, force=True) 70 71 # The expected file contents. 72 real_contents = [ 73 "@version 50121", 74 "@page size 842, 595", 75 "@with g0", 76 "@ world 0.0, 0.0, 2.0, 2.0", 77 "@ view 0.15, 0.15, 1.28, 0.85", 78 "@ title \"Test\"", 79 "@ subtitle \"Test2\"", 80 "@ xaxis label \"Back-calculated PCS (ppm)\"", 81 "@ xaxis label char size 1.00", 82 "@ xaxis tick major 1", 83 "@ xaxis tick major size 0.50", 84 "@ xaxis tick major linewidth 0.5", 85 "@ xaxis tick minor ticks 9", 86 "@ xaxis tick minor linewidth 0.5", 87 "@ xaxis tick minor size 0.25", 88 "@ xaxis ticklabel char size 0.70", 89 "@ yaxis label \"Measured PCS (ppm)\"", 90 "@ yaxis label char size 1.00", 91 "@ yaxis tick major 1", 92 "@ yaxis tick major size 0.50", 93 "@ yaxis tick major linewidth 0.5", 94 "@ yaxis tick minor ticks 9", 95 "@ yaxis tick minor linewidth 0.5", 96 "@ yaxis tick minor size 0.25", 97 "@ yaxis ticklabel char size 0.70", 98 "@ legend on", 99 "@ legend 1, 0.5", 100 "@ legend box fill pattern 1", 101 "@ legend char size 1.0", 102 "@ frame linewidth 0.5", 103 "@ s0 symbol 1", 104 "@ s0 symbol size 0.45", 105 "@ s0 symbol linewidth 0.5", 106 "@ s0 errorbar size 0.5", 107 "@ s0 errorbar linewidth 0.5", 108 "@ s0 errorbar riser linewidth 0.5", 109 "@ s0 line linestyle 2", 110 "@ s1 symbol 2", 111 "@ s1 symbol size 0.45", 112 "@ s1 symbol linewidth 0.5", 113 "@ s1 errorbar size 0.5", 114 "@ s1 errorbar linewidth 0.5", 115 "@ s1 errorbar riser linewidth 0.5", 116 "@ s1 line linestyle 0", 117 "@ s1 legend \"tb (None)\"", 118 "@target G0.S0", 119 "@type xy", 120 " -100.000000000000000 -100.000000000000000 \"0\"", 121 " 100.000000000000000 100.000000000000000 \"0\"", 122 "&", 123 "@target G0.S1", 124 "@type xy", 125 " 1.004000000000000 0.004000000000000 \"@C1\"", 126 " 1.008000000000000 0.008000000000000 \"@C2\"", 127 " 1.021000000000000 0.021000000000000 \"@C3\"", 128 " 1.029000000000000 0.029000000000000 \"@C4\"", 129 " 1.016000000000000 0.016000000000000 \"@C5\"", 130 " 1.010000000000000 0.010000000000000 \"@C6\"", 131 " 1.008000000000000 0.008000000000000 \"@H1\"", 132 " 1.003000000000000 0.003000000000000 \"@H2\"", 133 " 1.006000000000000 0.006000000000000 \"@H3\"", 134 " 1.003000000000000 0.003000000000000 \"@H4\"", 135 " 1.007000000000000 0.007000000000000 \"@H5\"", 136 " 1.005000000000000 0.005000000000000 \"@H6\"", 137 " 1.001000000000000 0.001000000000000 \"@H7\"", 138 " 1.070000000000000 0.070000000000000 \"@C7\"", 139 " 1.025000000000000 0.025000000000000 \"@C9\"", 140 " 1.098000000000000 0.098000000000000 \"@C10\"", 141 " 1.054000000000000 0.054000000000000 \"@C11\"", 142 " 1.075000000000000 0.075000000000000 \"@C12\"", 143 " 1.065000000000000 0.065000000000000 \"@H12\"", 144 " 1.070000000000000 0.070000000000000 \"@H14\"", 145 " 1.015000000000000 0.015000000000000 \"@H15\"", 146 " 1.098000000000000 0.098000000000000 \"@H16\"", 147 " 1.060000000000000 0.060000000000000 \"@H17\"", 148 " 1.120000000000000 0.120000000000000 \"@H18\"", 149 "&" 150 ] 151 152 # Check the data. 153 print("\nChecking the Grace file contents.") 154 file = open(ds.tmpfile) 155 lines = file.readlines() 156 file.close() 157 self.assertEqual(len(real_contents), len(lines)) 158 for i in range(len(lines)): 159 print(lines[i][:-1]) 160 self.assertEqual(real_contents[i], lines[i][:-1])

161 162

163 - def test_grace_plot(self):

164 """Test the creation of Grace plots of PCS data.""" 165 166 # Create a data pipe for all the data. 167 self.interpreter.pipe.create('CaM N-dom', 'N-state') 168 169 # Create some spins. 170 self.interpreter.spin.create(spin_name='N', spin_num=1, res_name='Gly', res_num=3) 171 self.interpreter.spin.create(spin_name='H', spin_num=2, res_name='Gly', res_num=3) 172 self.interpreter.spin.create(spin_name='N', spin_num=3, res_name='Gly', res_num=4) 173 self.interpreter.spin.create(spin_name='H', spin_num=4, res_name='Gly', res_num=4) 174 self.interpreter.sequence.display() 175 176 # Set the element type. 177 self.interpreter.spin.element(element='N', spin_id='@N') 178 self.interpreter.spin.element(element='H', spin_id='@H') 179 180 # Data directory. 181 dir = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep 182 183 # PCSs. 184 self.interpreter.pcs.read(align_id='dy', file='pcs_dy_200911.txt', dir=dir, res_num_col=1, data_col=2, error_col=4, spin_id='@N') 185 self.interpreter.pcs.read(align_id='dy', file='pcs_dy_200911.txt', dir=dir, res_num_col=1, data_col=3, error_col=4, spin_id='@H') 186 187 # Fudge the back-calculated PCS data. 188 for spin in spin_loop(): 189 spin.pcs_bc = {} 190 spin.pcs_bc['dy'] = spin.pcs['dy'] + 0.1 191 192 # Create the grace plot. 193 self.tmpdir = mkdtemp() 194 self.interpreter.pcs.corr_plot(format='grace', file='pcs_corr.agr', dir=self.tmpdir, force=True) 195 196 # Read the file data. 197 file = open(self.tmpdir+sep+'pcs_corr.agr') 198 lines = file.readlines() 199 file.close() 200 201 # Check the diagonal data. 202 for i in range(len(lines)): 203 if search('G0.S0', lines[i]): 204 point1 = lines[i+2].split() 205 point2 = lines[i+3].split() 206 self.assertAlmostEqual(float(point1[0]), -100.0) 207 self.assertAlmostEqual(float(point1[1]), -100.0) 208 self.assertAlmostEqual(float(point2[0]), 100.0) 209 self.assertAlmostEqual(float(point2[1]), 100.0) 210 211 # Check the 15N data. 212 for i in range(len(lines)): 213 if search('G0.S1', lines[i]): 214 point1 = lines[i+2].split() 215 point2 = lines[i+3].split() 216 self.assertAlmostEqual(float(point1[0]), 0.917+0.1) 217 self.assertAlmostEqual(float(point1[1]), 0.917) 218 self.assertAlmostEqual(float(point1[2]), 0.1) 219 self.assertAlmostEqual(float(point2[0]), 1.131+0.1) 220 self.assertAlmostEqual(float(point2[1]), 1.131) 221 self.assertAlmostEqual(float(point2[2]), 0.1) 222 223 # Check the 1H data. 224 for i in range(len(lines)): 225 if search('G0.S2', lines[i]): 226 point1 = lines[i+2].split() 227 point2 = lines[i+3].split() 228 self.assertAlmostEqual(float(point1[0]), 0.843+0.1) 229 self.assertAlmostEqual(float(point1[1]), 0.843) 230 self.assertAlmostEqual(float(point1[2]), 0.1) 231 self.assertAlmostEqual(float(point2[0]), 1.279+0.1) 232 self.assertAlmostEqual(float(point2[1]), 1.279) 233 self.assertAlmostEqual(float(point2[2]), 0.1)

234 235

236 - def test_load_multi_col_data(self):

237 """Test the loading of PCS data from a file with different columns for each spin type.""" 238 239 # Create a data pipe for all the data. 240 self.interpreter.pipe.create('CaM N-dom', 'N-state') 241 242 # Create some spins. 243 self.interpreter.spin.create(spin_name='N', spin_num=1, res_name='Gly', res_num=3) 244 self.interpreter.spin.create(spin_name='H', spin_num=2, res_name='Gly', res_num=3) 245 self.interpreter.spin.create(spin_name='N', spin_num=3, res_name='Gly', res_num=4) 246 self.interpreter.spin.create(spin_name='H', spin_num=4, res_name='Gly', res_num=4) 247 self.interpreter.sequence.display() 248 249 # Data directory. 250 dir = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep 251 252 # PCSs. 253 self.interpreter.pcs.read(align_id='dy', file='pcs_dy_200911.txt', dir=dir, res_num_col=1, data_col=2, error_col=4, spin_id='@N') 254 self.interpreter.pcs.read(align_id='dy', file='pcs_dy_200911.txt', dir=dir, res_num_col=1, data_col=3, error_col=4, spin_id='@H') 255 256 # The data. 257 pcs_data = { 258 ':3@N': 0.917, 259 ':3@H': 0.843, 260 ':4@N': 1.131, 261 ':4@H': 1.279, 262 } 263 264 # Check the PCS data. 265 print("\n") 266 for spin, spin_id in spin_loop(return_id=True): 267 print("Checking the PCS data of spin '%s'." % spin_id) 268 self.assertTrue(hasattr(spin, 'pcs')) 269 self.assertEqual(spin.pcs['dy'], pcs_data[spin_id]) 270 self.assertEqual(spin.pcs_err['dy'], 0.1)

271 272

273 - def test_load_multi_col_data2(self):

274 """Test the loading of PCS data from a file with different columns for each spin type.""" 275 276 # Create a data pipe for all the data. 277 self.interpreter.pipe.create('CaM N-dom', 'N-state') 278 279 # Create some spins. 280 self.interpreter.spin.create(spin_name='N', spin_num=1, res_name='Gly', res_num=3, mol_name='CaM') 281 self.interpreter.spin.create(spin_name='H', spin_num=2, res_name='Gly', res_num=3, mol_name='CaM') 282 self.interpreter.spin.create(spin_name='N', spin_num=3, res_name='Gly', res_num=4, mol_name='CaM') 283 self.interpreter.spin.create(spin_name='H', spin_num=4, res_name='Gly', res_num=4, mol_name='CaM') 284 self.interpreter.sequence.display() 285 286 # Data directory. 287 dir = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep 288 289 # PCSs. 290 self.interpreter.pcs.read(align_id='dy', file='pcs_dy_200911.txt', dir=dir, res_num_col=1, data_col=2, error_col=4, spin_id='@N') 291 self.interpreter.pcs.read(align_id='dy', file='pcs_dy_200911.txt', dir=dir, res_num_col=1, data_col=3, error_col=4, spin_id='@H') 292 293 # The data. 294 pcs_data = { 295 '#CaM:3@N': 0.917, 296 '#CaM:3@H': 0.843, 297 '#CaM:4@N': 1.131, 298 '#CaM:4@H': 1.279, 299 } 300 301 # Check the PCS data. 302 print("\n") 303 for spin, spin_id in spin_loop(return_id=True): 304 print("Checking the PCS data of spin '%s'." % spin_id) 305 self.assertTrue(hasattr(spin, 'pcs')) 306 self.assertEqual(spin.pcs['dy'], pcs_data[spin_id]) 307 self.assertEqual(spin.pcs_err['dy'], 0.1)

308 309

310 - def test_pcs_copy(self):

311 """Test the operation of the pcs.copy user function.""" 312 313 # Create a data pipe. 314 self.interpreter.pipe.create('orig', 'N-state') 315 316 # Data directory. 317 dir = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep 318 319 # Load the spins. 320 self.interpreter.sequence.read(file='pcs.txt', dir=dir, spin_name_col=1) 321 self.interpreter.sequence.display() 322 323 # Load the PCSs. 324 self.interpreter.pcs.read(align_id='tb', file='pcs.txt', dir=dir, spin_name_col=1, data_col=2) 325 self.interpreter.sequence.display() 326 327 # The PCSs. 328 pcs = [0.004, 0.008, 0.021, 0.029, 0.016, 0.010, 0.008, 0.003, 0.006, 0.003, 0.007, 0.005, 0.001, 0.070, None, 0.025, 0.098, 0.054, 0.075, 0.065, None, 0.070, 0.015, 0.098, 0.060, 0.120] 329 330 # Create a new data pipe by copying the old, then switch to it. 331 self.interpreter.pipe.copy(pipe_from='orig', pipe_to='new') 332 self.interpreter.pipe.switch(pipe_name='new') 333 334 # Delete the PCS data. 335 self.interpreter.pcs.delete() 336 337 # Copy the PCSs. 338 self.interpreter.pcs.copy(pipe_from='orig', align_id='tb') 339 340 # Checks. 341 self.assertTrue(hasattr(cdp, 'align_ids')) 342 self.assertTrue('tb' in cdp.align_ids) 343 self.assertTrue(hasattr(cdp, 'pcs_ids')) 344 self.assertTrue('tb' in cdp.pcs_ids) 345 self.assertEqual(count_spins(), 26) 346 self.assertEqual(len(cdp.interatomic), 0) 347 i = 0 348 for spin in spin_loop(): 349 self.assertEqual(pcs[i], spin.pcs['tb']) 350 i += 1

351 352

353 - def test_pcs_copy_different_spins(self):

354 """Test the operation of the pcs.copy user function for two data pipes with different spin system.""" 355 356 # Data directory. 357 dir = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep 358 359 # Set up two data identical pipes. 360 pipes = ['orig', 'new'] 361 delete = ['@C2', '@H17'] 362 for i in range(2): 363 # Create a data pipe. 364 self.interpreter.pipe.create(pipes[i], 'N-state') 365 366 # Load the spins. 367 self.interpreter.sequence.read(file='pcs.txt', dir=dir, spin_name_col=1) 368 369 # Delete the spin. 370 self.interpreter.spin.delete(delete[i]) 371 self.interpreter.sequence.display() 372 373 # Load the PCSs into the first data pipe. 374 self.interpreter.pipe.switch('orig') 375 self.interpreter.pcs.read(align_id='tb', file='pcs.txt', dir=dir, spin_name_col=1, data_col=2) 376 377 # Copy the PCSs into the second data pipe. 378 self.interpreter.pcs.copy(pipe_from='orig', pipe_to='new', align_id='tb') 379 380 # Checks. 381 pcs = [ 382 [0.004, 0.021, 0.029, 0.016, 0.010, 0.008, 0.003, 0.006, 0.003, 0.007, 0.005, 0.001, 0.070, None, 0.025, 0.098, 0.054, 0.075, 0.065, None, 0.070, 0.015, 0.098, 0.060, 0.120], 383 [0.004, 0.008, 0.021, 0.029, 0.016, 0.010, 0.008, 0.003, 0.006, 0.003, 0.007, 0.005, 0.001, 0.070, None, 0.025, 0.098, 0.054, 0.075, 0.065, None, 0.070, 0.015, 0.098, 0.120] 384 ] 385 for i in range(2): 386 print("\nChecking data pipe '%s'." % pipes[i]) 387 self.assertTrue(hasattr(ds[pipes[i]], 'align_ids')) 388 self.assertTrue('tb' in ds[pipes[i]].align_ids) 389 self.assertTrue(hasattr(ds[pipes[i]], 'pcs_ids')) 390 self.assertTrue('tb' in ds[pipes[i]].pcs_ids) 391 self.assertEqual(count_spins(), 25) 392 self.assertEqual(len(cdp.interatomic), 0) 393 j = 0 394 for spin in spin_loop(pipe=pipes[i]): 395 # Atom C2 in the 'new' data pipe has no PCSs. 396 if i == 1 and j == 1: 397 self.assertTrue(not hasattr(spin, 'pcs')) 398 else: 399 if pcs[i][j] == None: 400 self.assertEqual(pcs[i][j], spin.pcs['tb']) 401 else: 402 self.assertAlmostEqual(pcs[i][j], spin.pcs['tb']) 403 j += 1

404 405

406 - def test_pcs_copy_back_calc(self):

407 """Test the operation of the pcs.copy user function for back-calculated values.""" 408 409 # Data directory. 410 dir = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep 411 412 # Set up two data identical pipes. 413 pipes = ['orig', 'new'] 414 delete = ['@C2', '@H17'] 415 for i in range(2): 416 # Create a data pipe. 417 self.interpreter.pipe.create(pipes[i], 'N-state') 418 419 # Load the spins. 420 self.interpreter.sequence.read(file='pcs.txt', dir=dir, spin_name_col=1) 421 422 # Delete the spin. 423 self.interpreter.spin.delete(delete[i]) 424 self.interpreter.sequence.display() 425 426 # Load the PCSs into the first data pipe. 427 self.interpreter.pipe.switch('orig') 428 self.interpreter.pcs.read(align_id='tb', file='pcs.txt', dir=dir, spin_name_col=1, data_col=2) 429 430 # Create back-calculated PCS values from the real values. 431 for spin in spin_loop(): 432 if hasattr(spin, 'pcs'): 433 if not hasattr(spin, 'pcs_bc'): 434 spin.pcs_bc = {} 435 spin.pcs_bc['tb'] = spin.pcs['tb'] 436 if spin.pcs_bc['tb'] != None: 437 spin.pcs_bc['tb'] += 1.0 438 439 # Copy the PCSs into the second data pipe. 440 self.interpreter.pcs.copy(pipe_from='orig', pipe_to='new', align_id='tb', back_calc=True) 441 442 # Checks. 443 pcs = [ 444 [0.004, 0.021, 0.029, 0.016, 0.010, 0.008, 0.003, 0.006, 0.003, 0.007, 0.005, 0.001, 0.070, None, 0.025, 0.098, 0.054, 0.075, 0.065, None, 0.070, 0.015, 0.098, 0.060, 0.120], 445 [0.004, 0.008, 0.021, 0.029, 0.016, 0.010, 0.008, 0.003, 0.006, 0.003, 0.007, 0.005, 0.001, 0.070, None, 0.025, 0.098, 0.054, 0.075, 0.065, None, 0.070, 0.015, 0.098, 0.120] 446 ] 447 for i in range(2): 448 print("\nChecking data pipe '%s'." % pipes[i]) 449 self.assertTrue(hasattr(ds[pipes[i]], 'align_ids')) 450 self.assertTrue('tb' in ds[pipes[i]].align_ids) 451 self.assertTrue(hasattr(ds[pipes[i]], 'pcs_ids')) 452 self.assertTrue('tb' in ds[pipes[i]].pcs_ids) 453 self.assertEqual(count_spins(), 25) 454 self.assertEqual(len(cdp.interatomic), 0) 455 j = 0 456 for spin in spin_loop(pipe=pipes[i]): 457 # Atom C2 in the 'new' data pipe has no PCSs. 458 if i == 1 and j == 1: 459 self.assertTrue(not hasattr(spin, 'pcs')) 460 else: 461 if pcs[i][j] == None: 462 self.assertEqual(None, spin.pcs['tb']) 463 self.assertEqual(None, spin.pcs_bc['tb']) 464 else: 465 self.assertAlmostEqual(pcs[i][j], spin.pcs['tb']) 466 self.assertAlmostEqual(pcs[i][j]+1.0, spin.pcs_bc['tb']) 467 j += 1

468 469

470 - def test_pcs_load(self):

471 """Test for the loading of some PCS data with the spin ID format.""" 472 473 # Create a data pipe. 474 self.interpreter.pipe.create('test', 'N-state') 475 476 # Data directory. 477 dir = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep 478 479 # Load the spins. 480 self.interpreter.sequence.read(file='pcs.txt', dir=dir, spin_name_col=1) 481 self.interpreter.sequence.display() 482 483 # Load the PCSs. 484 self.interpreter.pcs.read(align_id='tb', file='pcs.txt', dir=dir, spin_name_col=1, data_col=2) 485 self.interpreter.sequence.display() 486 487 # The PCSs. 488 pcs = [0.004, 0.008, 0.021, 0.029, 0.016, 0.010, 0.008, 0.003, 0.006, 0.003, 0.007, 0.005, 0.001, 0.070, None, 0.025, 0.098, 0.054, 0.075, 0.065, None, 0.070, 0.015, 0.098, 0.060, 0.120] 489 490 # Checks. 491 self.assertEqual(count_spins(), 26) 492 self.assertEqual(len(cdp.interatomic), 0) 493 i = 0 494 for spin in spin_loop(): 495 self.assertEqual(pcs[i], spin.pcs['tb']) 496 i += 1

497 498

499 - def test_structural_noise(self):

500 """Test the operation of the pcs.structural_noise user function.""" 501 502 # The file. 503 state = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'saved_states'+sep+'pcs_structural_noise_test.bz2' 504 505 # Load the state. 506 self.interpreter.state.load(state) 507 508 # Structural noise (twice to make sure old errors are removed properly from the PCS error). 509 self.interpreter.pcs.structural_noise(rmsd=200.0, sim_num=100, file='devnull', dir=None, force=True) 510 self.interpreter.pcs.structural_noise(rmsd=0.2, sim_num=20000, file='devnull', dir=None, force=True) 511 512 # The simulated data (from 1,000,000 randomisations of 0.2 Angstrom RMSD). 513 pcs_struct_err = { 514 'Dy N-dom': 0.0253, 515 'Er N-dom': 0.0081, 516 'Tm N-dom': 0.0181, 517 'Tb N-dom': 0.0280 518 } 519 pcs_err = { 520 'Dy N-dom': 0.1031, 521 'Er N-dom': 0.1001, 522 'Tm N-dom': 0.1016, 523 'Tb N-dom': 0.1038 524 } 525 526 # Alias the single spin. 527 spin = cdp.mol[0].res[0].spin[0] 528 529 # Test the PCS data. 530 for id in ['Dy N-dom', 'Tb N-dom', 'Tm N-dom', 'Er N-dom']: 531 self.assertAlmostEqual(spin.pcs_struct_err[id], pcs_struct_err[id], 2) 532 self.assertAlmostEqual(spin.pcs_err[id], pcs_err[id], 2)

Source Code for Module test_suite.system_tests.pcs