Changeset 5361

Timestamp:

Nov 1, 2022 11:14:03 AM (5 months ago)

Author:

vondreele

Message:

Add FWHM (L+G+Alpha+beta) resolution curves to TOF Instrument parameters plot

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIplot.py (modified) (6 diffs)
• GSASIIpwd.py (modified) (3 diffs)

trunk/GSASIImath.py

@@ -1345 +1345 @@
             QuatA = AVdeg2Q(tor[0],Cart[seq[0]]-Cart[seq[1]])
             Cart[seq[3]] = prodQVQ(QuatA,(Cart[seq[3]]-Cart[seq[1]]))+Cart[seq[1]]
+    elif RBType == 'Spin':
+        Cart = [np.zeros(3),]
     # if symmetry axis is defined, place symmetry axis along quaternion
     if RBObj.get('symAxis') is None:

trunk/GSASIIplot.py

@@ -6469 +6469 @@
         S = 1.17741*np.sqrt(data[8])/T
         G = data[10]/T
+        W = G2pwd.getFWHM(T,Parms,0)/T
         Plot.plot(Q,A,color='r',label='Alpha')
         Plot.plot(Q,B,color='g',label='Beta')
         Plot.plot(Q,S,color='b',label='Gaussian')
         Plot.plot(Q,G,color='m',label='Lorentzian')
+        Plot.plot(Q,W,color='g',label='FWHM (GL+ab)')
 
         fit = G2mth.setPeakparms(Parms,Parms2,T,Z,useFit=True)
@@ -6484 +6486 @@
         Sf = 1.17741*np.sqrt(fit[8])/T
         Gf = fit[10]/T
+        Wf = G2pwd.getFWHM(T,Parms)/T
         Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
         Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
         Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
-        Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
+        Plot.plot(Q,Gf,color='m',label='Lorentzian fit')
+        Plot.plot(Q,Wf,color='g',dashes=(5,5),label='FWHM fit (GL+ab)')
         
         Tp = []
@@ -9763 +9767 @@
         GL.glShadeModel(GL.GL_SMOOTH)
                 
-    def RenderSphere(x,y,z,radius,color):
+    def RenderSphere(x,y,z,radius,color,fade=False):
         GL.glMaterialfv(GL.GL_FRONT_AND_BACK,GL.GL_DIFFUSE,color)
+        if fade:
+            Fade = list(color) + [0.5,]
+            GL.glMaterialfv(GL.GL_FRONT_AND_BACK,GL.GL_AMBIENT_AND_DIFFUSE,Fade)           
+            GL.glShadeModel(GL.GL_FLAT)
+            GL.glEnable(GL.GL_BLEND)
+            GL.glBlendFunc(GL.GL_SRC_ALPHA,GL.GL_ONE_MINUS_SRC_ALPHA)
         GL.glPushMatrix()
         GL.glTranslate(x,y,z)
@@ -9771 +9781 @@
         GLU.gluSphere(q,radius,20,10)
         GL.glPopMatrix()
+        if fade:
+            GL.glDisable(GL.GL_BLEND)
+            GL.glShadeModel(GL.GL_SMOOTH)
         
     def RenderFadeSphere(x,y,z,radius,color):
@@ -10324 +10337 @@
                 except:
                     name = '  '+aType+str(ind)
+                radius = 0.2
+                Fade = False
+                if testRBObj['rbType'] == 'Spin':
+                    radius = testRBObj['AtInfo'][aType][0][0]
+                    Fade = True
                 color = np.array(testRBObj['AtInfo'][aType][1])
                 if 'RBhighLight' in testRBObj and testRBObj['RBhighLight'] == ind: # highlighted atom is green
-                    RenderSphere(x,y,z,0.2,Gr)
+                    RenderSphere(x,y,z,radius,Gr,Fade)
                 else:
-                    RenderSphere(x,y,z,0.2,color/255.)
+                    RenderSphere(x,y,z,radius,color/255.,Fade)
                 RenderBonds(x,y,z,rbBonds[ind],0.03,Gr)
                 RenderLabel(x,y,z,name,0.2,wxOrange,matRot)
@@ -10667 +10685 @@
         GL.glDisable(GL.GL_COLOR_MATERIAL)
                 
-    def RenderSphere(x,y,z,radius,color):
+    def RenderSphere(x,y,z,radius,color,fade=False):
+        if fade:
+            Fade = list(color) + [0.5,]
+            GL.glMaterialfv(GL.GL_FRONT_AND_BACK,GL.GL_AMBIENT_AND_DIFFUSE,Fade)
         GL.glMaterialfv(GL.GL_FRONT_AND_BACK,GL.GL_DIFFUSE,color)
         GL.glPushMatrix()

trunk/GSASIIpwd.py

@@ -845 +845 @@
     return widths,fmin,fmax
     
-def getFWHM(pos,Inst):
+def getFWHM(pos,Inst,N=1):
     '''Compute total FWHM from Thompson, Cox & Hastings (1987) , J. Appl. Cryst. 20, 79-83
     via getgamFW(g,s).
@@ -851 +851 @@
     :param pos: float peak position in deg 2-theta or tof in musec
     :param Inst: dict instrument parameters
+    :param N: int Inst index (0 for input, 1 for fitted)
     
     :returns float: total FWHM of pseudoVoigt in deg or musec
@@ -867 +868 @@
         return 3
     elif 'T' in Inst['Type'][0]:
-        dsp = pos/Inst['difC'][1]
-        alp = alpTOF(dsp,Inst['alpha'][1])
-        bet = betTOF(dsp,Inst['beta-0'][1],Inst['beta-1'][1],Inst['beta-q'][1])
-        s = sigTOF(dsp,Inst['sig-0'][1],Inst['sig-1'][1],Inst['sig-2'][1],Inst['sig-q'][1])
-        g = gamTOF(dsp,Inst['X'][1],Inst['Y'][1],Inst['Z'][1])
+        dsp = pos/Inst['difC'][N]
+        alp = alpTOF(dsp,Inst['alpha'][N])
+        bet = betTOF(dsp,Inst['beta-0'][1],Inst['beta-1'][N],Inst['beta-q'][N])
+        s = sigTOF(dsp,Inst['sig-0'][N],Inst['sig-1'][N],Inst['sig-2'][N],Inst['sig-q'][N])
+        g = gamTOF(dsp,Inst['X'][N],Inst['Y'][N],Inst['Z'][N])
         return getgamFW(g,s)+np.log(2.0)*(alp+bet)/(alp*bet)
     elif 'C' in Inst['Type'][0]:
-        s = sig(pos/2.,Inst['U'][1],Inst['V'][1],Inst['W'][1])
-        g = gam(pos/2.,Inst['X'][1],Inst['Y'][1],Inst['Z'][1])
+        s = sig(pos/2.,Inst['U'][N],Inst['V'][N],Inst['W'][N])
+        g = gam(pos/2.,Inst['X'][N],Inst['Y'][N],Inst['Z'][N])
         return getgamFW(g,s)/100.  #returns FWHM in deg
     elif 'E' in Inst['Type'][0]:
-        s = sigED(pos,Inst['A'][1],Inst['B'][1],Inst['C'][1])
+        s = sigED(pos,Inst['A'][N],Inst['B'][N],Inst['C'][N])
         return 2.35482*s
     else:   #'B'
-        alp = alpPink(pos,Inst['alpha-0'][1],Inst['alpha-1'][1])
-        bet = betPink(pos,Inst['beta-0'][1],Inst['beta-1'][1])
-        s = sig(pos/2.,Inst['U'][1],Inst['V'][1],Inst['W'][1])
-        g = gam(pos/2.,Inst['X'][1],Inst['Y'][1],Inst['Z'][1])
+        alp = alpPink(pos,Inst['alpha-0'][N],Inst['alpha-1'][N])
+        bet = betPink(pos,Inst['beta-0'][N],Inst['beta-1'][N])
+        s = sig(pos/2.,Inst['U'][N],Inst['V'][N],Inst['W'][N])
+        g = gam(pos/2.,Inst['X'][N],Inst['Y'][N],Inst['Z'][N])
         return getgamFW(g,s)/100.+np.log(2.0)*(alp+bet)/(alp*bet)  #returns FWHM in deg