Changeset 4267

Timestamp:

Jan 26, 2020 12:41:22 PM (4 years ago)

Author:

vondreele

Message:

add element "Va" for vacancy with small radius, & zero scattering factors

Location:

trunk

Files:

• ElementTable.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (3 diffs)
• atmdata.py (modified) (3 diffs)

trunk/ElementTable.py

@@ -120 +120 @@
     (["Bk",],                 10.5,7.5, "Berkelium",   REcolor,          1.716,(138,79,227)),
     (["Cf",],                 11.5,7.5, "Californium", REcolor,          1.764,(161,54,212)),
+    (["Va",],                 13.5,7.5, "Vacancy",     White,            0.000,(255,255,255)),
     (["Q","QA","QB","QC","QD"],  14.5,7.5, "Special form factor", REcolor,  0.000,(161,54,212)),
     (["None",],                  15.5,7.5, "No element choice",REcolor,     0.000,(161,54,212)),

trunk/GSASIIphsGUI.py

@@ -5212 +5212 @@
             Labels = {'_PDF1.csv':[r'$\mathsf{R,\AA}$','G(R)','RMCP G(R) for '],
                 '_PDF2.csv':[r'$\mathsf{R,\AA}$','G(R)','RMCP G(R) for '],
-                '_SQ1.csv':[r'$\mathsf{Q,\AA^-1}$','S(Q)','RMCP S(Q) for '],
-                '_SQ2.csv':[r'$\mathsf{Q,\AA^-1}$','S(Q)','RMCP S(Q) for '],
-                '_FQ1.csv':[r'$\mathsf{Q,\AA^-1}$','F(Q)','RMCP F(Q) for '],
+                '_SQ1.csv':[r'$\mathsf{Q,\AA^{-1}}$','S(Q)','RMCP S(Q) for '],
+                '_SQ2.csv':[r'$\mathsf{Q,\AA^{-1}}$','S(Q)','RMCP S(Q) for '],
+                '_FQ1.csv':[r'$\mathsf{Q,\AA^{-1}}$','F(Q)','RMCP F(Q) for '],
                 '_FT_XFQ1.csv':[r'$\mathsf{R,\AA}$','G(R)','RMCP x-ray G(R) for '],
-                '_XFQ1.csv':[r'$\mathsf{Q,\AA^-1}$','F(Q)','RMCP x-ray F(Q) for '],
+                '_XFQ1.csv':[r'$\mathsf{Q,\AA^{-1}}$','F(Q)','RMCP x-ray F(Q) for '],
                 '_bragg.csv':[r'$\mathsf{TOF,\mu s}$','Normalized Intensity','RMCP bragg for ']}
             for label in Labels:
@@ -5249 +5249 @@
 #partials plots
             Labels = {'_PDFpartials.csv':[r'$\mathsf{R,\AA}$','G(R)','RMCP G(R) partials for '],
-                '_SQ1partials.csv':[r'$\mathsf{Q,\AA^-1}$','S(Q)','RMCP S(Q) partials for '],
-                '_SQ2partials.csv':[r'$\mathsf{Q,\AA^-1}$','S(Q)','RMCP S(Q) partials for '],
-                '_FQ1partials.csv':[r'$\mathsf{Q,\AA^-1}$','F(Q)','RMCP F(Q) partials for ']}
+                '_SQ1partials.csv':[r'$\mathsf{Q,\AA^{-1}}$','S(Q)','RMCP S(Q) partials for '],
+                '_SQ2partials.csv':[r'$\mathsf{Q,\AA^{-1}}$','S(Q)','RMCP S(Q) partials for '],
+                '_FQ1partials.csv':[r'$\mathsf{Q,\AA^{-1}$','F(Q)','RMCP F(Q) partials for ']}
             for label in Labels:
                 X = []
@@ -5263 +5263 @@
                     X = np.array(X)
                     Partials = np.array(Partials).T
-                    XY = [[X.T,Y.T] for Y in Partials]
+                    if 'Q' in label:
+                        XY = [[X.T,Y.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]
+                    else:
+                        XY = [[X.T,Y.T] for Y in Partials]
                     G2plt.PlotXY(G2frame,XY,labelX=Labels[label][0],
                         labelY=Labels[label][1],newPlot=True,Title=Labels[label][2]+pName,

trunk/atmdata.py

@@ -251 +251 @@
     'Bk':   {'Z':97,'fa':[ 36.7881,  24.7736,  17.8919,  4.23284],'fb':[ 0.451018,  3.04619,  12.8946,   86.003],'fc':  13.2754},
     'Cf':   {'Z':98,'fa':[ 36.9185,  25.1995,  18.3317,  4.24391],'fb':[ 0.437533,  3.00775,  12.4044,  83.7881],'fc':  13.2674},
+    'Va':   {'Z':0, 'fa':[ 0.0, 0.0, 0.0, 0.0,],'fb':[ 0.0, 0.0, 0.0, 0.0],'fc':[ 0.0],}
         }
 # atom Sizes, bond radii, angle radii, H-bond radii
@@ -354 +355 @@
     'Bk':[2.20,  2.00, 1.70, 0],
     'Cf':[2.20,  2.00, 1.70, 0],
+    'Va':[0.50,  0.50, 0.50, 0],
         }
 # Bond valence coefficients for X-O, X-F & X-Cl Taken from Brese and O'Keefe, Acta Cryst B, 47, 192-197 (1991).
@@ -858 +860 @@
     'Bk_247':{'Mass':247.070,'SL':[     .8,      0],'SA':           0},
     'Cf_249':{'Mass':249.075,'SL':[     .8,      0],'SA':           0},
+    'Va_':   {'Mass':0.0,'SL':[0.0,0],'SA':0},
         }
 MagFF = {