Changeset 720

Timestamp:

Aug 17, 2012 4:55:11 PM (10 years ago)

Author:

vondreele

Message:

fix to map peak plotting

Location:

trunk

Files:

• GSASIIplot.py (modified) (1 diff)
• help/Laboratory X.htm (modified) (8 diffs)

trunk/GSASIIplot.py

@@ -2781 +2781 @@
 
     def RenderMapPeak(x,y,z,color):
-        vecs = np.array([[[-.01,0,0],[.01,0,0]],[[0,-.01,0],[0,.01,0]],[[0,0,-.01],[0,0,.01]]])
+        vecs = np.array([[[-.1/cell[0],0,0],[.1/cell[0],0,0]],
+            [[0,-.1/cell[1],0],[0,.1/cell[1],0]],
+            [[0,0,-.1/cell[2]],[0,0,.1/cell[2]]]])
         xyz = np.array([x,y,z])
         glEnable(GL_COLOR_MATERIAL)

trunk/help/Laboratory X.htm

@@ -23 +23 @@
   <o:Author>Von Dreele</o:Author>
   <o:LastAuthor>Von Dreele</o:LastAuthor>
-  <o:Revision>16</o:Revision>
-  <o:TotalTime>1446</o:TotalTime>
+  <o:Revision>18</o:Revision>
+  <o:TotalTime>1510</o:TotalTime>
   <o:Created>2012-05-08T16:04:00Z</o:Created>
-  <o:LastSaved>2012-08-16T17:41:00Z</o:LastSaved>
+  <o:LastSaved>2012-08-16T19:34:00Z</o:LastSaved>
   <o:Pages>9</o:Pages>
-  <o:Words>3132</o:Words>
-  <o:Characters>17855</o:Characters>
+  <o:Words>3133</o:Words>
+  <o:Characters>17863</o:Characters>
   <o:Company>Argonne National Laboratory</o:Company>
   <o:Lines>148</o:Lines>
   <o:Paragraphs>41</o:Paragraphs>
-  <o:CharactersWithSpaces>20946</o:CharactersWithSpaces>
+  <o:CharactersWithSpaces>20955</o:CharactersWithSpaces>
   <o:Version>14.00</o:Version>
  </o:DocumentProperties>
@@ -980 +980 @@
 <p class=MsoNormal>In this tutorial you will refine the structure of <span
 class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
-using constant wavelength laboratory X-ray powder diffraction data. At the completion
-of the refinement you will then prepare a drawing of the <span class=SpellE>fluoroapatite</span>
-structure. The structure is hexagonal with four different kinds of atoms spread
-over seven different sites. The data was taken on a conventional Bragg-Brentano
-powder diffractometer using <span class=SpellE>CuK</span><sub><span
-style='font-family:Symbol'>a</span></sub> radiation.</p>
+using constant wavelength laboratory X-ray powder diffraction data. At the
+completion of the refinement you will then prepare a drawing of the <span
+class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with
+four different kinds of atoms spread over seven different sites. The data was
+taken on a conventional Bragg-Brentano powder diffractometer using <span
+class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub>
+radiation.</p>
 
 <p class=MsoNormal>If you have not done so already, <a
@@ -1338 +1339 @@
 class=SpellE>pulldown</span> menu. Select <b style='mso-bidi-font-weight:normal'><span
 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>from GSAS
-.EXP file. </span></b>The file selection dialog will still be set to the
-directory the data was found; click on <b style='mso-bidi-font-weight:normal'><span
+mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>from GSAS .EXP
+file. </span></b>The file selection dialog will still be set to the directory
+the data was found; click on <b style='mso-bidi-font-weight:normal'><span
 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b>
@@ -1374 +1375 @@
 src="Laboratory%20X_files/image002.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
 
-<p class=MsoNormal>You can see that the number of each kind of atom gives 2
-formula units per cell. To add the powder data to this phase click on the Data
-tab and then select <b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Add
-powder histograms</span></b> from the menu. A <b style='mso-bidi-font-weight:
-normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
-minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Use
-data</span></b> window will appear with only one choice <b style='mso-bidi-font-weight:
-normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
-minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR
-FAP.XRA: BANK 1</span></b>. Select it and press <b style='mso-bidi-font-weight:
-normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
-minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
+<p class=MsoNormal>You can see that the number of each kind of atom gives 2 formula
+units per cell. To add the powder data to this phase click on the Data tab and
+then select <b style='mso-bidi-font-weight:normal'><span style='font-family:
+"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
+minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Add powder histograms</span></b>
+from the menu. A <b style='mso-bidi-font-weight:normal'><span style='font-family:
+"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
+minor-latin;mso-bidi-theme-font:minor-latin'>Use data</span></b> window will
+appear with only one choice <b style='mso-bidi-font-weight:normal'><span
+style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
+mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA:
+BANK 1</span></b>. Select it and press <b style='mso-bidi-font-weight:normal'><span
+style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
+mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
 The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
@@ -1402 +1403 @@
 src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
 
-<p class=MsoNormal>We will return to this window later when we consider the effect
-of crystallite size and mustrain broadening.</p>
+<p class=MsoNormal>We will return to this window later when we consider the
+effect of crystallite size and mustrain broadening.</p>
 
 <h2>Step 4: Adjust background parameterization</h2>
@@ -1726 +1727 @@
 src="Laboratory%20X_files/image015.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
 
-<p class=MsoNormal>The refinement is now essentially complete. The console
-displays the result of the last cycle of refinement with values and <span
-class=SpellE>esds</span> for all the parameters</p>
+<p class=MsoNormal>The refinement is now essentially complete. The file <span
+class=SpellE>fap.lst</span> has the result of the last cycle of refinement with
+values and <span class=SpellE>esds</span> for all the parameters</p>
 
 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement
@@ -2156 +2157 @@
 Atoms</span></b> menu. A color selection dialog box will appear (NB: this
 dialog is operating system dependent – we will assume you are using a Windows7
-machine). The dialog box looks like</p>
+machine). The dialog box looks like (I pressed <b style='mso-bidi-font-weight:
+normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
+minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Define
+Custom Colors</span></b>)</p>
 
 <p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
@@ -2166 +2170 @@
 
 <p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is
-to a) choose your color by either finding it in <b style='mso-bidi-font-weight:
+to either a) choose your color by finding it in <b style='mso-bidi-font-weight:
 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Basic
-colors</span></b> or by moving the cross around on the spectrum display b)
-press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
-minor-latin'>Add to Custom Colors</span></b>; that puts it in the <b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
-minor-latin'>Custom colors</span></b> table c) Select that custom color and
-press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
-minor-latin'>OK</span></b>. The drawing will now show that color for the atoms
-(you may have to select the plot for that to happen) and the color will appear
-in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
+colors</span></b> and then press <b style='mso-bidi-font-weight:normal'><span
+style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
+mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
+or b) press <b style='mso-bidi-font-weight:normal'><span style='font-family:
+"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
+minor-latin;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move
+the cross around on the spectrum display, set the vertical slider for the
+luminosity (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
+style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
+mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ColorSolid</span></b></span>
+will show the result), and then press <b style='mso-bidi-font-weight:normal'><span
+style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
+mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
+The drawing will now show that color for the atoms and the color will appear in
+the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
 minor-latin'>Draw Atoms</span></b> table. If you don’t like your colors select <b