Changeset 5363 for trunk/GSASIIplot.py

Timestamp:

Nov 4, 2022 9:10:13 AM (13 months ago)

Author:

vondreele

Message:

 

File:

• trunk/GSASIIplot.py (modified) (8 diffs)

trunk/GSASIIplot.py

@@ -6395 +6395 @@
                 for vals in zip(Q,Y,Z,W,Yf,Zf,Wf): Write2csv(fp,vals)
             else:
-                Write2csv(fp,['Q','Gauss-def','Lorenz-def','Gauss-fit','Lorenz-fit',],header=True)
-                for vals in zip(Q,S,G,Sf,Gf): Write2csv(fp,vals)
+                Write2csv(fp,['Q','Gauss-def','Lorenz-def','FWHM-def','Gauss-fit','Lorenz-fit','FWHM-fit',],header=True)
+                for vals in zip(Q,S,G,W,Sf,Gf,Wf): Write2csv(fp,vals)
             fp.close()
         wx.CallAfter(PlotPeakWidths,G2frame,PatternName)
@@ -6471 +6471 @@
         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,B,color='orange',label='Beta')
         Plot.plot(Q,S,color='b',label='Gaussian')
         Plot.plot(Q,G,color='m',label='Lorentzian')
@@ -6488 +6488 @@
         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,Bf,color='orange',dashes=(5,5),label='Beta fit')
         Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
         Plot.plot(Q,Gf,color='m',label='Lorentzian fit')
@@ -6510 +6510 @@
         if Qp: 
             Plot.plot(Qp,Ap,'+',color='r',label='Alpha peak')
-            Plot.plot(Qp,Bp,'+',color='g',label='Beta peak')
+            Plot.plot(Qp,Bp,'+',color='orange',label='Beta peak')
             Plot.plot(Qp,Sp,'+',color='b',label='Gaussian peak')
             Plot.plot(Qp,Gp,'+',color='m',label='Lorentzian peak')
@@ -10219 +10219 @@
                     else:
                         radius = 0.0
+                elif 'Q' in atom[ct]:       #spinning rigid body
+                    print(atom)
                 else:
                     if 'vdW' in atom[cs]:
@@ -10330 +10332 @@
         if len(testRBObj) and pageName == 'RB Models':  # plot a test rigid body as ball & [green] sticks
             XYZ = G2mth.UpdateRBXYZ(Bmat,testRBObj['rbObj'],testRBObj['rbData'],testRBObj['rbType'])[0]
-            rbBonds = FindPeaksBonds(XYZ)
+            if testRBObj['rbType'] != 'Spin':
+                rbBonds = FindPeaksBonds(XYZ)
             for ind,[x,y,z] in enumerate(XYZ):
                 aType = testRBObj['rbAtTypes'][ind]
@@ -10347 +10350 @@
                 else:
                     RenderSphere(x,y,z,radius,color/255.,Fade)
-                RenderBonds(x,y,z,rbBonds[ind],0.03,Gr)
+                if testRBObj['rbType'] != 'Spin':
+                    RenderBonds(x,y,z,rbBonds[ind],0.03,Gr)
                 RenderLabel(x,y,z,name,0.2,wxOrange,matRot)
             RenderRBtriplet(testRBObj['rbObj']['Orig'][0],
@@ -10470 +10474 @@
     resRBData = data['RBModels'].get('Residue',[])
     vecRBData = data['RBModels'].get('Vector',[])
+    spnRBData = data['RBModels'].get('Spin',[])
     rbAtmDict = {}
-    for rbObj in resRBData+vecRBData:
+    for rbObj in resRBData+vecRBData+spnRBData:
         exclList = ['X' for i in range(len(rbObj['Ids']))]
         rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))