Changeset 2448
- Timestamp:
- Aug 24, 2016 12:14:59 PM (6 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIImath.py
r2330 r2448 2328 2328 esd = 0 2329 2329 esdoff = 5 2330 # if esd < 1.e-5: 2331 # esd = 0 2332 # esdoff = 5 2330 2333 elif esd != 0: 2331 2334 # transform the esd to a one or two digit integer -
trunk/GSASIIstrIO.py
r2405 r2448 1480 1480 Ax = np.array(A) 1481 1481 Ax[3:] /= 2. 1482 drVdA = np.array([Ax[1]*Ax[2]-Ax[5]**2,Ax[0]*Ax[2]-Ax[4]**2,Ax[0]*Ax[1]-Ax[3]**2, 1483 Ax[4]*Ax[5]-Ax[2]*Ax[3],Ax[3]*Ax[5]-Ax[1]*Ax[4],Ax[3]*Ax[4]-Ax[0]*Ax[5]]) 1482 drVdA = np.array([ 1483 Ax[1]*Ax[2]-Ax[5]**2, 1484 Ax[0]*Ax[2]-Ax[4]**2, 1485 Ax[0]*Ax[1]-Ax[3]**2, 1486 Ax[4]*Ax[5]-Ax[2]*Ax[3], 1487 Ax[3]*Ax[5]-Ax[1]*Ax[4], 1488 Ax[3]*Ax[4]-Ax[0]*Ax[5]]) 1484 1489 srcvlsq = np.inner(drVdA,np.inner(vcov,drVdA.T)) 1485 1490 Vol = 1/np.sqrt(rVsq) 1486 sigVol = Vol**3*np.sqrt(srcvlsq)/2. 1491 sigVol = Vol**3*np.sqrt(srcvlsq)/2. #ok - checks with GSAS 1487 1492 R123 = Ax[0]*Ax[1]*Ax[2] 1488 1493 dsasdg = np.zeros((3,6)) … … 1514 1519 dadg[i0][ij] = dadg[i0][ij]-0.5*cell[i0]/Ax[i0] 1515 1520 dadg[i3][ij] = -dadg[i3][ij]*rsin[2-i0]*dpr 1516 sigMat = np.inner(dadg,np.inner( vcov,dadg.T))1521 sigMat = np.inner(dadg,np.inner(dadg,vcov)) 1517 1522 var = np.diag(sigMat) 1518 1523 CS = np.where(var>0.,np.sqrt(var),0.) … … 1526 1531 line = ' name x y z frac Uiso U11 U22 U33 U12 U13 U23' 1527 1532 if General['Type'] == 'magnetic': 1528 line += ' Mx My Mz'1533 line = line[:24]+' Mx My Mz'+line[24:] 1529 1534 elif General['Type'] == 'macromolecular': 1530 1535 line = ' res no residue chain '+line -
trunk/GSASIIstrMain.py
r2447 r2448 490 490 names = [' a = ',' b = ',' c = ',' alpha = ',' beta = ',' gamma = ',' Volume = '] 491 491 valEsd = [G2mth.ValEsd(Cell[i],cellSig[i],True) for i in range(7)] 492 492 493 493 Factor = DisAglCtls['Factors'] 494 494 Radii = dict(zip(DisAglCtls['AtomTypes'],zip(DisAglCtls['BondRadii'],DisAglCtls['AngleRadii'])))
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