Changeset 2546 for trunk/GSASIIspc.py
- Timestamp:
- Nov 22, 2016 1:08:48 PM (9 years ago)
- File:
-
- 1 edited
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TabularUnified trunk/GSASIIspc.py ¶
r2544 r2546 515 515 UsymOp = [] 516 516 OprFlg = [] 517 if Nsyms in [1,3]: NunqOp = 0 #Triclinic acentric OR trigonal 3 518 elif Nsyms == 2: #Centric triclinic or acentric monoclinic 519 NunqOp = 1 517 if Nsyms == 2: #Centric triclinic or acentric monoclinic 520 518 UsymOp.append(OprNames[1]) 521 519 OprFlg.append(SGData['SGGen'][1]) 522 520 elif Nsyms == 4: #Point symmetry 2/m, 222, 22m, or 4 523 521 if '4z' in OprNames[1]: #Point symmetry 4 or -4 524 NunqOp = 1525 522 UsymOp.append(OprNames[1]) 526 523 OprFlg.append(SGData['SGGen'][1]) 527 524 elif not SGData['SGInv']: #Acentric Orthorhombic 528 525 if 'm' in OprNames[1:4]: #22m, 2m2 or m22 529 NunqOp = 2530 526 if '2' in OprNames[1]: #Acentric orthorhombic, 2mm 531 527 UsymOp.append(OprNames[2]) … … 544 540 OprFlg.append(SGData['SGGen'][2]) 545 541 else: #Acentric orthorhombic, 222 546 NunqOp = -3547 542 SGData['SGGen'][1:] = [4,2,1] 548 543 UsymOp.append(OprNames[1]) … … 553 548 OprFlg.append(SGData['SGGen'][3]) 554 549 else: #Centric Monoclinic 555 NunqOp = 2556 550 UsymOp.append(OprNames[1]) 557 551 OprFlg.append(SGData['SGGen'][1]) … … 559 553 OprFlg.append(SGData['SGGen'][3]) 560 554 elif Nsyms == 6: #Point symmetry 32, 3m or 6 561 NunqOp = 1562 555 if '6' in OprNames[1]: #Hexagonal 6/m Laue symmetry 563 556 UsymOp.append(OprNames[1]) … … 569 562 elif Nsyms == 8: #Point symmetry mmm, 4/m, or 422, etc 570 563 if '4' in OprNames[1]: #Tetragonal 571 NunqOp = 2572 564 if SGData['SGInv']: #4/m 573 565 UsymOp.append(OprNames[1]) … … 587 579 OprFlg.append(19) 588 580 else: #Orthorhombic, mmm 589 NunqOp = 3590 581 UsymOp.append(OprNames[1]) 591 582 OprFlg.append(SGData['SGGen'][1]) … … 595 586 OprFlg.append(SGData['SGGen'][7]) 596 587 elif Nsyms == 12 and '3' in OprNames[1] and SGData['SGSys'] != 'cubic': #Trigonal 597 NunqOp = 2598 588 UsymOp.append(OprNames[3]) 599 589 OprFlg.append(SGData['SGGen'][3]) … … 601 591 OprFlg.append(SGData['SGGen'][9]) 602 592 elif Nsyms == 12 and '6' in OprNames[1]: #Hexagonal 603 NunqOp = 2604 593 if 'mz' in OprNames[9]: #6/m 605 594 UsymOp.append(OprNames[1]) … … 615 604 elif Nsyms in [16,24]: 616 605 if '3' in OprNames[1]: 617 NunqOp = 1618 606 UsymOp.append('') 619 607 OprFlg.append(SGData['SGGen'][3]) … … 627 615 OprFlg[-1] = 24 628 616 else: #4/mmm or 6/mmm 629 NunqOp = 3630 617 UsymOp.append(' mz ') 631 618 OprFlg.append(1) … … 642 629 else: #System is cubic 643 630 if Nsyms == 48: 644 NunqOp = 2645 631 UsymOp.append(' mx ') 646 632 OprFlg.append(4) 647 633 UsymOp.append(' m110 ') 648 634 OprFlg.append(24) 649 else:650 NunqOp = 0651 635 ncv = len(SGData['SGCen']) 652 636 if ncv > 1:
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