Changeset 1766

Timestamp:

Mar 27, 2015 2:46:30 PM (7 years ago)

Author:

vondreele

Message:

correct old LANSCE/HIPD import to give correct Omega, chi & phi from goniometer
correct 2-theta from TOF & use abs(Tth) as needed in Lorentz calc for TOF
some corrections to texture calcs

Location:

trunk

Files:

• GSASIIlattice.py (modified) (11 diffs)
• GSASIIstrMath.py (modified) (5 diffs)
• imports/G2pwd_fxye.py (modified) (1 diff)

trunk/GSASIIlattice.py

@@ -47 +47 @@
 rdsq2d = lambda x,p: round(1.0/np.sqrt(x),p)
 rpd = np.pi/180.
+RSQ2PI = 1./np.sqrt(2.*np.pi)
+SQ2 = np.sqrt(2.)
+RSQPI = 1./np.sqrt(np.pi)
 
 def sec2HMS(sec):
@@ -1039 +1042 @@
     
     BD = 1.0-BC**2
-    if BD > 0.:
+    if BD > 1.e-6:
         C = rpd/math.sqrt(BD)
     else:
@@ -1061 +1064 @@
     dBBdF = BC1*SComeg-BC3*SSomeg*SCchi
     
-    if BD > 0.:
+    if BD > 1.e-6:
         dGMdA = [(BA*dBBdO-BB*dBAdO)/BD,(BA*dBBdC-BB*dBAdC)/BD,(BA*dBBdF-BB*dBAdF)/BD]
     else:
@@ -1110 +1113 @@
     'needs doc string'
     import pytexture as ptx
-    RSQ2PI = 0.3989422804014
-    SQ2 = 1.414213562373
     if SGLaue in ['m3','m3m']:
         Kcl = 0.0
@@ -1138 +1139 @@
     'needs doc string'
     import pytexture as ptx
-    RSQPI = 0.5641895835478
-    SQ2 = 1.414213562373
     psrs,dpdps = ptx.pyplmpsi(L,M,1,psi)
-    psrs *= RSQPI
-    dpdps *= RSQPI
-    if M == 0:
-        psrs /= SQ2
-        dpdps /= SQ2
+    psrs *= RSQ2PI
+    dpdps *= RSQ2PI
+    if M:
+        psrs *= SQ2
+        dpdps *= SQ2
     if SamSym in ['mmm',]:
         dum = cosd(M*gam)
@@ -1164 +1163 @@
     """
     import pytexture as ptx
-    RSQ2PI = 0.3989422804014
-    SQ2 = 1.414213562373
     Ksl,x = ptx.pyplmpsi(L,0,1,psi)
     Ksl *= RSQ2PI
@@ -1194 +1191 @@
     'needs doc string'
     import pytexture as ptx
-    RSQPI = 0.5641895835478
-    SQ2 = 1.414213562373
 
     if Start:
@@ -1219 +1214 @@
     import pytexture as ptx
     
-    FORPI = 12.5663706143592
-    RSQPI = 0.5641895835478
-    SQ2 = 1.414213562373
-
     if Start:
         ptx.pyqlmninit()
@@ -1260 +1251 @@
     '''
     import pytexture as ptx
-    RSQPI = 0.5641895835478
-    SQ2 = 1.414213562373
     PolVal = np.ones_like(psi)
     for term in ODFln:
@@ -1268 +1257 @@
             psrs,dum = ptx.pyplmpsi(l,m,len(psi),psi)
             if SamSym in ['-1','2/m']:
-                if m != 0:
+                if m:
                     Ksl = RSQPI*psrs*(cosd(m*gam)+sind(m*gam))
                 else:
                     Ksl = RSQPI*psrs/SQ2
             else:
-                if m != 0:
+                if m:
                     Ksl = RSQPI*psrs*cosd(m*gam)
                 else:
@@ -1284 +1273 @@
     import pytexture as ptx
     
-    FORPI = 12.5663706143592
-    RSQPI = 0.5641895835478
-    SQ2 = 1.414213562373
-
     invPolVal = np.ones_like(beta)
     for term in ODFln:

trunk/GSASIIstrMath.py

@@ -1279 +1279 @@
     if 'Debye' in calcControls[hfx+'instType']:
         if 'T' in calcControls[hfx+'histType']:
-            return G2pwd.Absorb('Cylinder',parmDict[hfx+'Absorption']*refl[14+im],parmDict[hfx+'2-theta'],0,0)
+            return G2pwd.Absorb('Cylinder',parmDict[hfx+'Absorption']*refl[14+im],abs(parmDict[hfx+'2-theta']),0,0)
         else:
             return G2pwd.Absorb('Cylinder',parmDict[hfx+'Absorption'],refl[5+im],0,0)
@@ -1289 +1289 @@
     if 'Debye' in calcControls[hfx+'instType']:
         if 'T' in calcControls[hfx+'histType']:
-            return G2pwd.AbsorbDerv('Cylinder',parmDict[hfx+'Absorption']*refl[14+im],parmDict[hfx+'2-theta'],0,0)
+            return G2pwd.AbsorbDerv('Cylinder',parmDict[hfx+'Absorption']*refl[14+im],abs(parmDict[hfx+'2-theta']),0,0)
         else:
             return G2pwd.AbsorbDerv('Cylinder',parmDict[hfx+'Absorption'],refl[5+im],0,0)
@@ -1300 +1300 @@
     pi2 = np.sqrt(2./np.pi)
     if 'T' in calcControls[hfx+'histType']:
-        sth2 = sind(parmDict[hfx+'2-theta']/2.)**2
+        sth2 = sind(abs(parmDict[hfx+'2-theta'])/2.)**2
         wave = refl[14+im]
     else:   #'C'W
@@ -1327 +1327 @@
     pi2 = np.sqrt(2./np.pi)
     if 'T' in calcControls[hfx+'histType']:
-        sth2 = sind(parmDict[hfx+'2-theta']/2.)**2
+        sth2 = sind(abs(parmDict[hfx+'2-theta'])/2.)**2
         wave = refl[14+im]
     else:   #'C'W
@@ -1981 +1981 @@
                 Uniq = np.inner(refl[:3],SGMT)
                 refl[5+im] = GetReflPos(refl,im,0.0,A,pfx,hfx,calcControls,parmDict)         #corrected reflection position
-                Lorenz = sind(parmDict[hfx+'2-theta']/2)*refl[4+im]**4                                                #TOF Lorentz correction
+                Lorenz = sind(abs(parmDict[hfx+'2-theta'])/2)*refl[4+im]**4                                                #TOF Lorentz correction
 #                refl[5+im] += GetHStrainShift(refl,im,SGData,phfx,hfx,calcControls,parmDict)               #apply hydrostatic strain shift
                 refl[6+im:8+im] = GetReflSigGamTOF(refl,im,G,GB,phfx,calcControls,parmDict)    #peak sig & gam

trunk/imports/G2pwd_fxye.py

@@ -384 +384 @@
             elif 'Omega' in S.split('=')[0] or 'Theta' in S.split('=')[0]:  #HIPD weirdness
                 try:
-                    self.Sample['Omega'] = float(S.split('=')[1])
+                    self.Sample['Omega'] = 90.-float(S.split('=')[1])
                 except:
                     pass
             elif 'Chi' in S.split('=')[0]:
                 try:
-                    self.Sample['Chi'] = float(S.split('=')[1])
+                    self.Sample['Chi'] = -float(S.split('=')[1])
                 except:
                     pass