Changeset 2129 for trunk/GSASIImath.py


Ignore:
Timestamp:
Jan 21, 2016 10:25:48 AM (6 years ago)
Author:
vondreele
Message:

revisions to FWHM calculations - some math errors fixed
implement merge fully - Laue groups still need work
triclinic, monoclinic & orthorhombic OK, others not

File:
1 edited

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  • trunk/GSASIImath.py

    r2115 r2129  
    31763176
    31773177def getCWsig(ins,pos):
    3178     '''get CW peak profile sigma
     3178    '''get CW peak profile sigma^2
    31793179   
    31803180    :param dict ins: instrument parameters with at least 'U', 'V', & 'W'
    31813181      as values only
    31823182    :param float pos: 2-theta of peak
    3183     :returns: float getCWsig: peak sigma
     3183    :returns: float getCWsig: peak sigma^2
    31843184   
    31853185    '''
     
    31883188   
    31893189def getCWsigDeriv(pos):
    3190     '''get derivatives of CW peak profile sigma wrt U,V, & W
     3190    '''get derivatives of CW peak profile sigma^2 wrt U,V, & W
    31913191   
    31923192    :param float pos: 2-theta of peak
    31933193   
    3194     :returns: list getCWsigDeriv: d(sig)/dU, d(sig)/dV & d(sig)/dW
     3194    :returns: list getCWsigDeriv: d(sig^2)/dU, d(sig)/dV & d(sig)/dW
    31953195   
    31963196    '''
     
    32203220   
    32213221def getTOFsig(ins,dsp):
    3222     '''get TOF peak profile sigma
     3222    '''get TOF peak profile sigma^2
    32233223   
    32243224    :param dict ins: instrument parameters with at least 'sig-0', 'sig-1' & 'sig-q'
     
    32263226    :param float dsp: d-spacing of peak
    32273227   
    3228     :returns: float getTOFsig: peak sigma
     3228    :returns: float getTOFsig: peak sigma^2
    32293229   
    32303230    '''
     
    32323232   
    32333233def getTOFsigDeriv(dsp):
    3234     '''get derivatives of TOF peak profile gamma wrt sig-0, sig-1, & sig-q
     3234    '''get derivatives of TOF peak profile sigma^2 wrt sig-0, sig-1, & sig-q
    32353235   
    32363236    :param float dsp: d-spacing of peak
     
    40824082            h,k,l,m,d,pos,sig,gam,f = ref[:9]
    40834083            if d >= MCSA['dmin']:
    4084                 sig = G2pwd.getgamFW(sig,gam)/sq8ln2        #--> sig from FWHM
     4084                sig = G2pwd.getgamFW(gam,sig)/sq8ln2        #--> sig from FWHM
    40854085                SQ = 0.25/d**2
    40864086                allFF.append(allM*[G2el.getFFvalues(FFtables,SQ,True)[i] for i in allT]/np.max(allM))
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