Changeset 2761


Ignore:
Timestamp:
Mar 25, 2017 2:26:29 PM (5 years ago)
Author:
vondreele
Message:

fix parameter bugs for reflectometry
add more substances

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIpwd.py

    r2758 r2761  
    19441944        line = ' Refined parameters: Histogram scale: %.4g'%(parmDict['Scale'])
    19451945        if 'Scale' in varyList:
    1946             data['Scale'] = parmDict['Scale']
     1946            data['Scale'][0] = parmDict['Scale']
    19471947            line += ' esd: %.4g'%(sigDict['Scale'])                                                             
    19481948        print line
    19491949        line = ' Flat background: %15.4g'%(parmDict['FltBack'])
    19501950        if 'FltBack' in varyList:
    1951             data['FltBack'] = parmDict['FltBack']
     1951            data['FltBack'][0] = parmDict['FltBack']
    19521952            line += ' esd: %15.3g'%(sigDict['FltBack'])
    19531953        print line
  • trunk/Substances.py

    r1299 r2761  
    1919'Water':{'Elements':{'O':{'Num':1},'H':{'Num':2}},'Density':1.0},
    2020'Silicon':{'Elements':{'Si':{'Num':8}},'Volume':160.209},
     21'a-Quartz':{'Elements':{'Si':{'Num':3},'O':{'Num':6}},'Volume':113.057},
    2122'Ethanol':{'Elements':{'C':{'Num':2},'O':{'Num':1},'H':{'Num':6}},},
    2223'Polyethylene':{'Elements':{'C':{'Num':1},'H':{'Num':2}},'Density':0.93,},
     
    2526'Mylar':{'Elements':{'C':{'Num':5},'H':{'Num':4},'O':{'Num':2}},'Density':1.38,},
    2627'Iron':{'Elements':{'Fe':{'Num':4}},'Density':7.87,},
     28'FeO-wustite':{'Elements':{'Fe':{'Num':4},'O':{'Num':4}},'Volume':79.285},
     29'Fe2O3-hematite':{'Elements':{'Fe':{'Num':12},'O':{'Num':18}},'Volume':301.689},
     30'Fe3O4-magnetite':{'Elements':{'Fe':{'Num':24},'O':{'Num':32}},'Volume':591.921},
    2731'Zirconium':{'Elements':{'Zr':{'Num':2}},'Density':6.51,},
    2832'Carbon':{'Elements':{'C':{'Num':1}},'Density':2.27,},
    2933'Titanium':{'Elements':{'Ti':{'Num':1}},'Density':4.51,},
     34'TiO2-rutile':{'Elements':{'Ti':{'Num':2},'O':{'Num':4}},'Volume':62.452},
    3035'Chromium':{'Elements':{'Cr':{'Num':1}},'Density':7.19,},
    3136'Nickel':{'Elements':{'Ni':{'Num':4}},'Density':8.90,},
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