pipe_control.selection

1 ############################################################################### 2 # # 3 # Copyright (C) 2003-2004,2006-2009,2011-2014 Edward d'Auvergne # 4 # Copyright (C) 2006-2007 Chris MacRaild # 5 # # 6 # This file is part of the program relax (http://www.nmr-relax.com). # 7 # # 8 # This program is free software: you can redistribute it and/or modify # 9 # it under the terms of the GNU General Public License as published by # 10 # the Free Software Foundation, either version 3 of the License, or # 11 # (at your option) any later version. # 12 # # 13 # This program is distributed in the hope that it will be useful, # 14 # but WITHOUT ANY WARRANTY; without even the implied warranty of # 15 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # 16 # GNU General Public License for more details. # 17 # # 18 # You should have received a copy of the GNU General Public License # 19 # along with this program. If not, see <http://www.gnu.org/licenses/>. # 20 # # 21 ############################################################################### 22 23 # Module docstring. 24 """Module for selecting and deselecting spins.""" 25 26 # Python module imports 27 import sys 28 from warnings import warn 29 30 # relax module imports. 31 from lib.errors import RelaxError, RelaxNoDomainError, RelaxNoSequenceError 32 from lib.selection import Selection, spin_id_to_data_list 33 from lib.sequence import read_spin_data, write_spin_data 34 from lib.warnings import RelaxNoSpinWarning 35 from pipe_control.interatomic import interatomic_loop 36 from pipe_control.mol_res_spin import check_mol_res_spin_data, exists_mol_res_spin_data, generate_spin_id_unique, return_spin, spin_loop 37 from pipe_control.pipes import check_pipe 38 from user_functions.data import Uf_tables; uf_tables = Uf_tables() 39 from user_functions.objects import Desc_container 40 41 42 boolean_doc = Desc_container("Boolean operators") 43 boolean_doc.add_paragraph("The boolean operator can be used to change how spin systems or interatomic data containers are selected. The allowed values are: 'OR', 'NOR', 'AND', 'NAND', 'XOR', 'XNOR'. The following table details how the selections will occur for the different boolean operators.") 44 table = uf_tables.add_table(label="table: bool operators", caption="Boolean operators and their effects on selections") 45 table.add_headings(["Spin system or interatomic data container", "1", "2", "3", "4", "5", "6", "7", "8", "9"]) 46 table.add_row(["Original selection", "0", "1", "1", "1", "1", "0", "1", "0", "1"]) 47 table.add_row(["New selection", "0", "1", "1", "1", "1", "1", "0", "0", "0"]) 48 table.add_row(["OR", "0", "1", "1", "1", "1", "1", "1", "0", "1"]) 49 table.add_row(["NOR", "1", "0", "0", "0", "0", "0", "0", "1", "0"]) 50 table.add_row(["AND", "0", "1", "1", "1", "1", "0", "0", "0", "0"]) 51 table.add_row(["NAND", "1", "0", "0", "0", "0", "1", "1", "1", "1"]) 52 table.add_row(["XOR", "0", "0", "0", "0", "0", "1", "1", "0", "1"]) 53 table.add_row(["XNOR", "1", "1", "1", "1", "1", "0", "0", "1", "0"]) 54 boolean_doc.add_table(table.label) 55 56

57 -def boolean_deselect(current=None, boolean=None):

58 """Return the new boolean deselection result using the current selection. 59 60 @keyword current: The current selection state. 61 @type current: bool 62 @keyword boolean: The boolean operator used to select with. It can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. 63 @type boolean: str 64 @return: The new selection state. 65 @rtype: bool 66 """ 67 68 # Boolean selections. 69 if boolean == 'OR': 70 state = current or False 71 elif boolean == 'NOR': 72 state = not (current or False) 73 elif boolean == 'AND': 74 state = current and False 75 elif boolean == 'NAND': 76 state = not (current and False) 77 elif boolean == 'XOR': 78 state = not (current and False) and (current or False) 79 elif boolean == 'XNOR': 80 state = (current and False) or not (current or False) 81 else: 82 raise RelaxError("Unknown boolean operator " + repr(boolean)) 83 84 # Return the new selection state. 85 return state

86 87

88 -def boolean_select(current=None, boolean=None):

89 """Return the new boolean selection result using the current selection. 90 91 @keyword current: The current selection state. 92 @type current: bool 93 @keyword boolean: The boolean operator used to select with. It can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. 94 @type boolean: str 95 @return: The new selection state. 96 @rtype: bool 97 """ 98 99 # Boolean selections. 100 if boolean == 'OR': 101 state = current or True 102 elif boolean == 'NOR': 103 state = not (current or True) 104 elif boolean == 'AND': 105 state = current and True 106 elif boolean == 'NAND': 107 state = not (current and True) 108 elif boolean == 'XOR': 109 state = not (current and True) and (current or True) 110 elif boolean == 'XNOR': 111 state = (current and True) or not (current or True) 112 else: 113 raise RelaxError("Unknown boolean operator " + repr(boolean)) 114 115 # Return the new selection state. 116 return state

117 118

119 -def desel_all():

120 """Deselect all spins. 121 122 @raises RelaxNoSequenceError: If no molecule/residue/spins sequence data exists. 123 """ 124 125 # Test if the current data pipe exists. 126 check_pipe() 127 128 # Test if sequence data is loaded. 129 if not exists_mol_res_spin_data(): 130 raise RelaxNoSequenceError 131 132 # Loop over the spins and deselect them. 133 for spin in spin_loop(): 134 spin.select = False

135 136

137 -def desel_interatom(spin_id1=None, spin_id2=None, boolean='AND', change_all=False):

138 """Deselect specific interatomic data containers. 139 140 @keyword spin_id1: The spin ID string of the first spin of the pair. 141 @type spin_id1: str or None 142 @keyword spin_id2: The spin ID string of the second spin of the pair. 143 @type spin_id2: str or None 144 @param boolean: The boolean operator used to deselect the spin systems with. It can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. This will be ignored if the change_all flag is set. 145 @type boolean: str 146 @keyword change_all: A flag which if True will cause all spins not specified in the file to be selected. Only the boolean operator 'AND' is compatible with this flag set to True (all others will be ignored). 147 @type change_all: bool 148 @raises RelaxNoSequenceError: If no molecule/residue/spins sequence data exists. 149 @raises RelaxError: If the boolean operator is unknown. 150 """ 151 152 # Test if the current data pipe exists. 153 check_pipe() 154 155 # Test if sequence data is loaded. 156 if not exists_mol_res_spin_data(): 157 raise RelaxNoSequenceError 158 159 # First select all interatom containers if the change_all flag is set. 160 if change_all: 161 # Interatomic data loop. 162 for interatom in interatomic_loop(skip_desel=False): 163 interatom.select = True 164 165 # Interatomic data loop. 166 for interatom in interatomic_loop(selection1=spin_id1, selection2=spin_id2, skip_desel=False): 167 # Deselect just the specified residues. 168 if change_all: 169 interatom.select = False 170 171 # Boolean selections. 172 else: 173 interatom.select = boolean_deselect(current=interatom.select, boolean=boolean)

174 175

176 -def desel_read(file=None, dir=None, file_data=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, boolean='AND', change_all=False):

177 """Deselect the spins contained in the given file. 178 179 @keyword file: The name of the file to open. 180 @type file: str 181 @keyword dir: The directory containing the file (defaults to the current 182 directory if None). 183 @type dir: str or None 184 @keyword file_data: An alternative opening a file, if the data already exists in the 185 correct format. The format is a list of lists where the first 186 index corresponds to the row and the second the column. 187 @type file_data: list of lists 188 @keyword spin_id_col: The column containing the spin ID strings. If supplied, the 189 mol_name_col, res_name_col, res_num_col, spin_name_col, and 190 spin_num_col arguments must be none. 191 @type spin_id_col: int or None 192 @keyword mol_name_col: The column containing the molecule name information. If 193 supplied, spin_id_col must be None. 194 @type mol_name_col: int or None 195 @keyword res_name_col: The column containing the residue name information. If 196 supplied, spin_id_col must be None. 197 @type res_name_col: int or None 198 @keyword res_num_col: The column containing the residue number information. If 199 supplied, spin_id_col must be None. 200 @type res_num_col: int or None 201 @keyword spin_name_col: The column containing the spin name information. If supplied, 202 spin_id_col must be None. 203 @type spin_name_col: int or None 204 @keyword spin_num_col: The column containing the spin number information. If supplied, 205 spin_id_col must be None. 206 @type spin_num_col: int or None 207 @keyword sep: The column separator which, if None, defaults to whitespace. 208 @type sep: str or None 209 @keyword spin_id: The spin ID string used to restrict data loading to a subset of 210 all spins. 211 @type spin_id: None or str 212 @param boolean: The boolean operator used to deselect the spin systems with. It 213 can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. 214 This will be ignored if the change_all flag is set. 215 @type boolean: str 216 @keyword change_all: A flag which if True will cause all spins not specified in the 217 file to be selected. Only the boolean operator 'AND' is 218 compatible with this flag set to True (all others will be 219 ignored). 220 @type change_all: bool 221 @raises RelaxNoSequenceError: If no molecule/residue/spins sequence data exists. 222 @raises RelaxError: If the boolean operator is unknown. 223 """ 224 225 # Test if the current data pipe exists. 226 check_pipe() 227 228 # Test if sequence data is loaded. 229 if not exists_mol_res_spin_data(): 230 raise RelaxNoSequenceError 231 232 # First select all spins if the change_all flag is set. 233 if change_all: 234 for spin in spin_loop(): 235 spin.select = True 236 237 # Then deselect the spins in the file. 238 ids = [] 239 for mol_name, res_num, res_name, spin_num, spin_name in read_spin_data(file=file, dir=dir, file_data=file_data, spin_id_col=spin_id_col, mol_name_col=mol_name_col, res_num_col=res_num_col, res_name_col=res_name_col, spin_num_col=spin_num_col, spin_name_col=spin_name_col, sep=sep, spin_id=spin_id): 240 # Get the corresponding spin container. 241 id = generate_spin_id_unique(mol_name=mol_name, res_num=res_num, res_name=res_name, spin_num=spin_num, spin_name=spin_name) 242 spin = return_spin(spin_id=id) 243 244 # No spin. 245 if spin == None: 246 warn(RelaxNoSpinWarning(id)) 247 continue 248 249 # Deselect the spin. 250 if change_all: 251 spin.select = False 252 253 # Boolean selections. 254 else: 255 spin.select = boolean_deselect(current=spin.select, boolean=boolean) 256 257 # Store the spin ID for printouts. 258 if not spin.select: 259 ids.append(id) 260 261 # Printout. 262 if not len(ids): 263 print("No spins deselected.") 264 else: 265 print("The following spins were deselected:") 266 for id in ids: 267 print(id)

268 269

270 -def desel_spin(spin_id=None, boolean='AND', change_all=False):

271 """Deselect specific spins. 272 273 @keyword spin_id: The spin identification string. 274 @type spin_id: str or None 275 @param boolean: The boolean operator used to deselect the spin systems with. It 276 can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. 277 This will be ignored if the change_all flag is set. 278 @type boolean: str 279 @keyword change_all: A flag which if True will cause all spins not specified in the 280 file to be selected. Only the boolean operator 'AND' is 281 compatible with this flag set to True (all others will be 282 ignored). 283 @type change_all: bool 284 @raises RelaxNoSequenceError: If no molecule/residue/spins sequence data exists. 285 @raises RelaxError: If the boolean operator is unknown. 286 """ 287 288 # Test if the current data pipe exists. 289 check_pipe() 290 291 # Test if sequence data is loaded. 292 if not exists_mol_res_spin_data(): 293 raise RelaxNoSequenceError 294 295 # First select all spins if the change_all flag is set. 296 if change_all: 297 for spin in spin_loop(): 298 spin.select = True 299 300 # Loop over the specified spins. 301 for spin in spin_loop(spin_id): 302 # Deselect just the specified residues. 303 if change_all: 304 spin.select = False 305 306 # Boolean selections. 307 else: 308 spin.select = boolean_deselect(current=spin.select, boolean=boolean)

309 310

311 -def display(sep=None, mol_name_flag=True, res_num_flag=True, res_name_flag=True, spin_num_flag=True, spin_name_flag=True):

312 """Display the current spin selections. 313 314 @keyword sep: The column seperator which, if None, defaults to whitespace. 315 @type sep: str or None 316 @keyword mol_name_flag: A flag which if True will cause the molecule name column to be written. 317 @type mol_name_flag: bool 318 @keyword res_num_flag: A flag which if True will cause the residue number column to be written. 319 @type res_num_flag: bool 320 @keyword res_name_flag: A flag which if True will cause the residue name column to be written. 321 @type res_name_flag: bool 322 @keyword spin_name_flag: A flag which if True will cause the spin name column to be written. 323 @type spin_name_flag: bool 324 @keyword spin_num_flag: A flag which if True will cause the spin number column to be written. 325 @type spin_num_flag: bool 326 """ 327 328 # Test if the sequence data is loaded. 329 check_mol_res_spin_data() 330 331 # Init the data. 332 mol_names = [] 333 res_nums = [] 334 res_names = [] 335 spin_nums = [] 336 spin_names = [] 337 selections = [] 338 339 # Spin loop. 340 for spin, mol_name, res_num, res_name in spin_loop(full_info=True, skip_desel=False): 341 mol_names.append(mol_name) 342 res_nums.append(res_num) 343 res_names.append(res_name) 344 spin_nums.append(spin.num) 345 spin_names.append(spin.name) 346 selections.append(spin.select) 347 348 # Remove unwanted data. 349 if not mol_name_flag: 350 mol_names = None 351 if not res_num_flag: 352 res_nums = None 353 if not res_name_flag: 354 res_names = None 355 if not spin_num_flag: 356 spin_nums = None 357 if not spin_name_flag: 358 spin_names = None 359 360 # Write the data. 361 write_spin_data(file=sys.stdout, sep=sep, mol_names=mol_names, res_nums=res_nums, res_names=res_names, spin_nums=spin_nums, spin_names=spin_names, data=selections, data_name="selection")

362 363

364 -def is_mol_selected(selection=None):

365 """Query if the molecule is selected. 366 367 @keyword selection: The molecule ID string. 368 @type selection: str 369 """ 370 371 # Find if any spins are selected. 372 select = False 373 for spin in spin_loop(selection): 374 if spin.select: 375 select = True 376 break 377 378 # Return the state. 379 return select

380 381

382 -def is_res_selected(selection=None):

383 """Query if the residue is selected. 384 385 @keyword selection: The residue ID string. 386 @type selection: str 387 """ 388 389 # Find if any spins are selected. 390 select = False 391 for spin in spin_loop(selection): 392 if spin.select: 393 select = True 394 break 395 396 # Return the state. 397 return select

398 399

400 -def is_spin_selected(selection=None):

401 """Query if the spin is selected. 402 403 @keyword selection: The molecule ID string. 404 @type selection: str 405 """ 406 407 # Get the spin. 408 spin = return_spin(spin_id=selection) 409 410 # Return the selected state. 411 return spin.select

412 413

414 -def reverse(spin_id=None):

415 """Reversal of spin selections. 416 417 @keyword spin_id: The spin identification string. 418 @type spin_id: str or None 419 @raises RelaxNoSequenceError: If no molecule/residue/spins sequence data exists. 420 """ 421 422 # Test if the current data pipe exists. 423 check_pipe() 424 425 # Test if sequence data is loaded. 426 if not exists_mol_res_spin_data(): 427 raise RelaxNoSequenceError 428 429 # Loop over the spin systems and reverse the selection flag. 430 for spin in spin_loop(spin_id): 431 # Reverse the selection. 432 if spin.select: 433 spin.select = False 434 else: 435 spin.select = True

436 437

438 -def sel_all():

439 """Select all residues. 440 441 @raises RelaxNoSequenceError: If no molecule/residue/spins sequence data exists. 442 """ 443 444 # Test if the current data pipe exists. 445 check_pipe() 446 447 # Test if sequence data is loaded. 448 if not exists_mol_res_spin_data(): 449 raise RelaxNoSequenceError 450 451 # Loop over the spins and select them. 452 for spin in spin_loop(): 453 spin.select = True

454 455

456 -def sel_domain(domain_id=None, boolean='OR', change_all=False):

457 """Select all spins and interatomic data containers of the given domain. 458 459 @keyword domain_id: The domain ID string. 460 @type domain_id: str or None 461 @param boolean: The boolean operator used to select the spin systems with. It can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. This will be ignored if the change_all flag is set. 462 @type boolean: str 463 @keyword change_all: A flag which if True will cause all spins and interatomic data containers outside of the domain to be deselected. 464 @type change_all: bool 465 """ 466 467 # Test if the current data pipe exists. 468 check_pipe() 469 470 # Test if the domain is defined. 471 if not hasattr(cdp, 'domain') or domain_id not in cdp.domain: 472 raise RelaxNoDomainError(domain_id) 473 474 # The domain selection object. 475 domain = Selection(cdp.domain[domain_id]) 476 477 # Loop over the spins and select as required. 478 for spin, mol_name, res_num, res_name in spin_loop(full_info=True): 479 # Inside the domain. 480 if domain.contains_spin(spin_name=spin.name, spin_num=spin.num, res_name=res_name, res_num=res_num, mol=mol_name): 481 spin.select = boolean_select(current=spin.select, boolean=boolean) 482 483 # Deselect spins outside of the domain. 484 elif change_all: 485 spin.select = False 486 487 # Interatomic data loop. 488 for interatom in interatomic_loop(): 489 # Decode the spin ids. 490 mol_name1, res_num1, res_name1, spin_num1, spin_name1 = spin_id_to_data_list(interatom.spin_id1) 491 mol_name2, res_num2, res_name2, spin_num2, spin_name2 = spin_id_to_data_list(interatom.spin_id2) 492 493 # Inside the domain. 494 if domain.contains_spin(spin_name=spin_name1, spin_num=spin_num1, res_name=res_name1, res_num=res_num1, mol=mol_name1) or domain.contains_spin(spin_name=spin_name2, spin_num=spin_num2, res_name=res_name2, res_num=res_num2, mol=mol_name2): 495 interatom.select = boolean_select(current=interatom.select, boolean=boolean) 496 497 # Deselect containers outside of the domain. 498 elif change_all: 499 interatom.select = False

500 501

502 -def sel_interatom(spin_id1=None, spin_id2=None, boolean='OR', change_all=False):

503 """Select specific interatomic data containers. 504 505 @keyword spin_id1: The spin ID string of the first spin of the pair. 506 @type spin_id1: str or None 507 @keyword spin_id2: The spin ID string of the second spin of the pair. 508 @type spin_id2: str or None 509 @param boolean: The boolean operator used to select the spin systems with. It can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. This will be ignored if the change_all flag is set. 510 @type boolean: str 511 @keyword change_all: A flag which if True will cause all spins not specified in the file to be deselected. Only the boolean operator 'OR' is compatible with this flag set to True (all others will be ignored). 512 @type change_all: bool 513 @raises RelaxNoSequenceError: If no molecule/residue/spins sequence data exists. 514 @raises RelaxError: If the boolean operator is unknown. 515 """ 516 517 # Test if the current data pipe exists. 518 check_pipe() 519 520 # Test if sequence data is loaded. 521 if not exists_mol_res_spin_data(): 522 raise RelaxNoSequenceError 523 524 # First deselect all interatom containers if the change_all flag is set. 525 if change_all: 526 # Interatomic data loop. 527 for interatom in interatomic_loop(skip_desel=False): 528 interatom.select = False 529 530 # Interatomic data loop. 531 for interatom in interatomic_loop(selection1=spin_id1, selection2=spin_id2, skip_desel=False): 532 # Select just the specified containers. 533 if change_all: 534 interatom.select = True 535 536 # Boolean selections. 537 else: 538 interatom.select = boolean_select(current=interatom.select, boolean=boolean)

539 540

541 -def sel_read(file=None, dir=None, file_data=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, boolean='OR', change_all=False):

542 """Select the spins contained in the given file. 543 544 @keyword file: The name of the file to open. 545 @type file: str 546 @keyword dir: The directory containing the file (defaults to the current 547 directory if None). 548 @type dir: str or None 549 @keyword file_data: An alternative opening a file, if the data already exists in the 550 correct format. The format is a list of lists where the first 551 index corresponds to the row and the second the column. 552 @type file_data: list of lists 553 @keyword spin_id_col: The column containing the spin ID strings. If supplied, the 554 mol_name_col, res_name_col, res_num_col, spin_name_col, and 555 spin_num_col arguments must be none. 556 @type spin_id_col: int or None 557 @keyword mol_name_col: The column containing the molecule name information. If 558 supplied, spin_id_col must be None. 559 @type mol_name_col: int or None 560 @keyword res_name_col: The column containing the residue name information. If 561 supplied, spin_id_col must be None. 562 @type res_name_col: int or None 563 @keyword res_num_col: The column containing the residue number information. If 564 supplied, spin_id_col must be None. 565 @type res_num_col: int or None 566 @keyword spin_name_col: The column containing the spin name information. If supplied, 567 spin_id_col must be None. 568 @type spin_name_col: int or None 569 @keyword spin_num_col: The column containing the spin number information. If supplied, 570 spin_id_col must be None. 571 @type spin_num_col: int or None 572 @keyword sep: The column separator which, if None, defaults to whitespace. 573 @type sep: str or None 574 @keyword spin_id: The spin ID string used to restrict data loading to a subset of 575 all spins. 576 @type spin_id: None or str 577 @param boolean: The boolean operator used to select the spin systems with. It 578 can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. 579 This will be ignored if the change_all flag is set. 580 @type boolean: str 581 @keyword change_all: A flag which if True will cause all spins not specified in the 582 file to be deselected. Only the boolean operator 'OR' is 583 compatible with this flag set to True (all others will be 584 ignored). 585 @type change_all: bool 586 @raises RelaxNoSequenceError: If no molecule/residue/spins sequence data exists. 587 @raises RelaxError: If the boolean operator is unknown. 588 """ 589 590 # Test if the current data pipe exists. 591 check_pipe() 592 593 # Test if sequence data is loaded. 594 if not exists_mol_res_spin_data(): 595 raise RelaxNoSequenceError 596 597 # First deselect all spins if the change_all flag is set. 598 if change_all: 599 # Loop over all spins. 600 for spin in spin_loop(): 601 spin.select = False 602 603 # Then deselect the spins in the file. 604 ids = [] 605 for id in read_spin_data(file=file, dir=dir, file_data=file_data, spin_id_col=spin_id_col, mol_name_col=mol_name_col, res_num_col=res_num_col, res_name_col=res_name_col, spin_num_col=spin_num_col, spin_name_col=spin_name_col, sep=sep, spin_id=spin_id): 606 # Get the corresponding spin container. 607 spin = return_spin(spin_id=id) 608 609 # No spin. 610 if spin == None: 611 warn(RelaxNoSpinWarning(id)) 612 continue 613 614 # Select the spin. 615 if change_all: 616 spin.select = True 617 618 # Boolean selections. 619 else: 620 spin.select = boolean_select(current=spin.select, boolean=boolean) 621 622 # Store the spin ID for printouts. 623 if spin.select: 624 ids.append(id) 625 626 # Printout. 627 if not len(ids): 628 print("No spins selected.") 629 else: 630 print("The following spins were selected:") 631 for id in ids: 632 print(id)

633 634

635 -def sel_spin(spin_id=None, boolean='OR', change_all=False):

636 """Select specific spins. 637 638 @keyword spin_id: The spin identification string. 639 @type spin_id: str or None 640 @param boolean: The boolean operator used to select the spin systems with. It 641 can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. 642 This will be ignored if the change_all flag is set. 643 @type boolean: str 644 @keyword change_all: A flag which if True will cause all spins not specified in the 645 file to be deselected. Only the boolean operator 'OR' is 646 compatible with this flag set to True (all others will be 647 ignored). 648 @type change_all: bool 649 @raises RelaxNoSequenceError: If no molecule/residue/spins sequence data exists. 650 @raises RelaxError: If the boolean operator is unknown. 651 """ 652 653 # Test if the current data pipe exists. 654 check_pipe() 655 656 # Test if sequence data is loaded. 657 if not exists_mol_res_spin_data(): 658 raise RelaxNoSequenceError 659 660 # First deselect all spins if the change_all flag is set. 661 if change_all: 662 # Loop over all spins. 663 for spin in spin_loop(): 664 spin.select = False 665 666 # Loop over the specified spins. 667 for spin in spin_loop(spin_id): 668 # Select just the specified residues. 669 if change_all: 670 spin.select = True 671 672 # Boolean selections. 673 else: 674 spin.select = boolean_select(current=spin.select, boolean=boolean)

675

Source Code for Module pipe_control.selection