Changeset 1612 for trunk/GSASIIspc.py


Ignore:
Timestamp:
Dec 18, 2014 8:51:33 AM (8 years ago)
Author:
vondreele
Message:

Set up SS atom defaults
fix "config" error

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIspc.py

    r1611 r1612  
    2222import sys
    2323import os.path as ospath
    24 import config
    2524
    2625import GSASIIpath
     
    3029npsind = lambda x: np.sin(x*np.pi/180.)
    3130npcosd = lambda x: np.cos(x*np.pi/180.)
     31DEBUG = True
    3232   
    3333################################################################################
     
    878878    if E:
    879879        SSGData['SSGOps'] = Result
    880         if config.debug:
     880        if DEBUG:
    881881            print 'Super spacegroup operators for '+SSGData['SSpGrp']
    882882            for Op in Result:
     
    14541454        CSI['Sadp'][0] = [-1,-1,-1,-1,-1,-1, 0,1,2,3,4,5,]
    14551455        return CSI       
    1456     print siteSym[0],OpText,SSOptext   
     1456    print siteSym,OpText,SSOptext   
    14571457    UniqAx = {'a':'a','b':'b','c':'g'}
    14581458    if SGData['SGLaue'] == '2/m':
     
    15301530    for i,idelt in enumerate(deltx):
    15311531        nxyz = (np.inner(sop[0],(xyz+idelt))+sop[1])%1.
    1532         xcos[i] = np.allclose((xyz+idelt)%1.,nxyz,1.e-6)
    1533         xsin[i] = np.allclose((xyz-idelt)%1.,nxyz,1.e-6)
     1532        print 'nxyz',i,nxyz
     1533        xsin[i] = np.equal((xyz-idelt)%1.,nxyz)[i]
     1534        print 'sin',(xyz-idelt)%1.
     1535        xcos[i] = np.equal((xyz+idelt)%1.,nxyz)[i]
     1536        print 'cos',(xyz+idelt)%1.
    15341537    print CSI['Spos'][0]
    15351538    print xsin,xcos
    15361539    for i,idelt in enumerate(deltu):
    1537         nuij = U2Uij(np.inner(sop[0],np.inner(Uij2U(uij+idelt),sop[0])))
    1538         ucos[i] = np.allclose((uij+idelt),nuij,1.e-6)
    1539         usin[i] = np.allclose((uij-idelt),nuij,1.e-6)
     1540        nuij = U2Uij(np.inner(sop[0],np.inner(np.abs(Uij2U(uij+idelt)),sop[0])))
     1541        usin[i] = np.equal(np.abs(uij-idelt),nuij)[i]
     1542        ucos[i] = np.equal(np.abs(uij+idelt),nuij)[i]
    15401543    print CSI['Sadp'][0]
    15411544    print usin,ucos
Note: See TracChangeset for help on using the changeset viewer.