Changeset 4347 for trunk

Timestamp:

Mar 7, 2020 5:43:13 AM (4 years ago)

Author:

vondreele

Message:

restrict G(R) plots to Rmax - sphere enclosed by big box model in RMCProfile

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (5 diffs)
• GSASIIplot.py (modified) (1 diff)
• GSASIIpwd.py (modified) (1 diff)

trunk/GSASIIphsGUI.py

@@ -5414 +5414 @@
                         ifNeut = True
                     Names = files[label][0][:-1].split(',')
+                    Xmax = 100.
+                    if 'XFQ' in label:
+                        Xmax = RMCPdict.get('Rmax',100.)
                     for line in files[label][1:]:
                         items = line.split(',')
+                        if 'XFQ' in label and float(items[0]) > Xmax:
+                            break
                         X.append(float(items[0]))
                         Yobs.append(float(items[1]))
@@ -5422 +5427 @@
                     Ycalc = np.array([X,Ycalc])
                     if 'G(R)' in Labels[label][1]:
+                            
                         Ysave.append(Yobs)
                         Ymin = Ysave[0][1][0]
@@ -5460 +5466 @@
                         XY = [[X.T,Y.T] for iy,Y in enumerate(Partials) if 'Va' not in Names[iy+1]]
                     else:
-                        XY = [[X.T,(DX*Y.T)] for iy,Y in enumerate(Partials) if 'Va' not in Names[iy+1]]
+                        if ifNeut:
+                            XY = [[X.T,(DX*Y.T)] for iy,Y in enumerate(Partials) if 'Va' not in Names[iy+1]]
+                        else:
+                            XY = [[X.T,(DX*Y.T)*X.T] for iy,Y in enumerate(Partials) if 'Va' not in Names[iy+1]]                            
                     Names = [name for name in Names if 'Va' not in name]
                     if 'G(R)' in Labels[label][1]:
@@ -5470 +5479 @@
                         BLtables = G2elem.GetBLtable(generalData)
                         AtNum = generalData['NoAtoms']
-                        for atm in AtNum: sumAtm += AtNum[atm]
+                        if ifNeut:
+                            for atm in AtNum: sumAtm += AtNum[atm]
+                        else:
+                            for atm in AtNum:
+                                sumAtm += AtNum[atm]*G2elem.GetFFtable([atm,])[atm]['Z']
                         bfac = {}
                         bcorr = []
@@ -5480 +5493 @@
                                     bfac[atm] = AtNum[atm]/sumAtm
                             else:
-                                bfac[atm] = G2elem.GetFFtable([atm,])[atm]['Z']*AtNum[atm]/sumAtm
+                                bfac[atm] = 10.*G2elem.GetFFtable([atm,])[atm]['Z']*AtNum[atm]/sumAtm
                         for name in Names:
                             if '-' in name:

trunk/GSASIIplot.py

@@ -8322 +8322 @@
                     G2frame.tau -= 0.05
                 G2frame.tau %= 1.   #force 0-1 range; makes loop
-                G2frame.G2plotNB.status.SetStatusText('Modulation tau = %.2f'%(G2frame.tau),1)
+                G2frame.G2plotNB.status.SetStatusText('Modulation tau = %.4f'%(G2frame.tau),1)
                 data['Drawing']['Atoms'],Fade = G2mth.ApplyModulation(data,G2frame.tau)     #modifies drawing atom array!          
                 SetDrawAtomsText(data['Drawing']['Atoms'])

trunk/GSASIIpwd.py

@@ -2211 +2211 @@
     newPhase['General']['SGData'] = G2spc.SpcGroup('P 1')[1]
     newPhase['General']['Cell'][1:] = G2lat.TransformCell(Cell,Trans)
+    GB = G2lat.cell2Gmat( newPhase['General']['Cell'][1:7])[0]
+    RMCPdict['Rmax'] = np.min(np.sqrt(np.array([1./G2lat.calc_rDsq2(H,GB) for H in [[1,0,0],[0,1,0],[0,0,1]]])))/2.
     newPhase,Atcodes = G2lat.TransformPhase(Phase,newPhase,Trans,np.zeros(3),np.zeros(3),ifMag=False)
     Natm = np.core.defchararray.count(np.array(Atcodes),'+')    #no. atoms in original unit cell