Changeset 2761

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:

• GSASIIpwd.py (modified) (1 diff)
• Substances.py (modified) (2 diffs)

trunk/GSASIIpwd.py

@@ -1944 +1944 @@
         line = ' Refined parameters: Histogram scale: %.4g'%(parmDict['Scale'])
         if 'Scale' in varyList:
-            data['Scale'] = parmDict['Scale']
+            data['Scale'][0] = parmDict['Scale']
             line += ' esd: %.4g'%(sigDict['Scale'])                                                             
         print line
         line = ' Flat background: %15.4g'%(parmDict['FltBack'])
         if 'FltBack' in varyList:
-            data['FltBack'] = parmDict['FltBack']
+            data['FltBack'][0] = parmDict['FltBack']
             line += ' esd: %15.3g'%(sigDict['FltBack'])
         print line

trunk/Substances.py

@@ -19 +19 @@
 'Water':{'Elements':{'O':{'Num':1},'H':{'Num':2}},'Density':1.0},
 'Silicon':{'Elements':{'Si':{'Num':8}},'Volume':160.209},
+'a-Quartz':{'Elements':{'Si':{'Num':3},'O':{'Num':6}},'Volume':113.057},
 'Ethanol':{'Elements':{'C':{'Num':2},'O':{'Num':1},'H':{'Num':6}},},
 'Polyethylene':{'Elements':{'C':{'Num':1},'H':{'Num':2}},'Density':0.93,},
@@ -25 +26 @@
 'Mylar':{'Elements':{'C':{'Num':5},'H':{'Num':4},'O':{'Num':2}},'Density':1.38,},
 'Iron':{'Elements':{'Fe':{'Num':4}},'Density':7.87,},
+'FeO-wustite':{'Elements':{'Fe':{'Num':4},'O':{'Num':4}},'Volume':79.285},
+'Fe2O3-hematite':{'Elements':{'Fe':{'Num':12},'O':{'Num':18}},'Volume':301.689},
+'Fe3O4-magnetite':{'Elements':{'Fe':{'Num':24},'O':{'Num':32}},'Volume':591.921},
 'Zirconium':{'Elements':{'Zr':{'Num':2}},'Density':6.51,},
 'Carbon':{'Elements':{'C':{'Num':1}},'Density':2.27,},
 'Titanium':{'Elements':{'Ti':{'Num':1}},'Density':4.51,},
+'TiO2-rutile':{'Elements':{'Ti':{'Num':2},'O':{'Num':4}},'Volume':62.452},
 'Chromium':{'Elements':{'Cr':{'Num':1}},'Density':7.19,},
 'Nickel':{'Elements':{'Ni':{'Num':4}},'Density':8.90,},