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restore unicode web pages & convert to utf-8
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briantoby committed Jun 30, 2024
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79 changes: 11 additions & 68 deletions MerohedralTwins/Merohedral twin refinement in GSAS.htm
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Expand Up @@ -1248,81 +1248,24 @@ <h2><span style='mso-fareast-font-family:"Times New Roman"'>Step 2. Refinement
will get an <span class=SpellE>R<sub>w</sub></span>~ 25% which is terrible. If
you try refining atom positions &amp; thermal parameters you could possibly
lower it to ~15% (still terrible) and the resulting structure would not be very
satisfactory. However, we have suspected from the equivalence of <span
style='position:relative;top:3pt'><!--[if gte msEquation 12]><m:oMath><m:bar><m:barPr><m:pos
m:val="top"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
"Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:barPr><m:e><i
style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>3</m:r></span></i></m:e></m:bar></m:oMath><![endif]--><![if !msEquation]><span
style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
type="#_x0000_t75" style='width:6.75pt;height:15.75pt'>
<v:imagedata src="Merohedral%20twin%20refinement%20in%20GSAS_files/image048.png"
o:title="" chromakey="white"/>
</v:shape><![endif]--><![if !vml]><img width=9 height=21
src="Merohedral%20twin%20refinement%20in%20GSAS_files/image070.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>&nbsp;and
<span style='position:relative;top:3pt'><!--[if gte msEquation 12]><m:oMath><m:bar><m:barPr><m:pos
m:val="top"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
"Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:barPr><m:e><i
style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>3</m:r></span></i></m:e></m:bar></m:oMath><![endif]--><![if !msEquation]><span
style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
type="#_x0000_t75" style='width:6.75pt;height:15.75pt'>
<v:imagedata src="Merohedral%20twin%20refinement%20in%20GSAS_files/image048.png"
o:title="" chromakey="white"/>
</v:shape><![endif]--><![if !vml]><img width=9 height=21
src="Merohedral%20twin%20refinement%20in%20GSAS_files/image070.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m1
Laue data symmetries that there is twinning so don’t bother trying to make it
satisfactory. However, we have suspected from the equivalence of -3
and -3m1 Laue data symmetries that there is twinning so don’t bother trying to make it
better by refining the structure. To determine the possible twin law we refer
to Table 1.3.4.2 of the International Tables for Crystallography Vol C. and see
that indeed Laue <span style='position:relative;top:3pt'><!--[if gte msEquation 12]><m:oMath><m:bar><m:barPr><m:pos
m:val="top"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
"Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:barPr><m:e><i
style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>3</m:r></span></i></m:e></m:bar></m:oMath><![endif]--><![if !msEquation]><span
style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
type="#_x0000_t75" style='width:6.75pt;height:15.75pt'>
<v:imagedata src="Merohedral%20twin%20refinement%20in%20GSAS_files/image048.png"
o:title="" chromakey="white"/>
</v:shape><![endif]--><![if !vml]><img width=9 height=21
src="Merohedral%20twin%20refinement%20in%20GSAS_files/image070.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m1
as P3<sub>2</sub>21 can be simulated by twinned Laue <span style='position:
relative;top:3pt'><!--[if gte msEquation 12]><m:oMath><m:bar><m:barPr><m:pos
m:val="top"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
"Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:barPr><m:e><i
style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>3</m:r></span></i></m:e></m:bar></m:oMath><![endif]--><![if !msEquation]><span
style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
type="#_x0000_t75" style='width:6.75pt;height:15.75pt'>
<v:imagedata src="Merohedral%20twin%20refinement%20in%20GSAS_files/image048.png"
o:title="" chromakey="white"/>
</v:shape><![endif]--><![if !vml]><img width=9 height=21
src="Merohedral%20twin%20refinement%20in%20GSAS_files/image070.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>&nbsp;crystals
in P3<sub>2</sub>; the possible operator is shown in Table 1.3.4.1 (reproduced
that indeed Laue -3m1 as P3<sub>2</sub>21 can be simulated by twinned
Laue -3
crystals in P3<sub>2</sub>; the possible operator is shown in Table 1.3.4.1 (reproduced
above) as either a mirror or a 2-fold. The detailed symbolism in the table
(‘m.., ..2/.2.’) indicates (perhaps obscurely) the operator specifics. See P3m1
and P3<sub>2</sub>21 space groups in International Tables for Crystallography,
Vol A for the operations m as <span style='position:relative;top:3pt'><span
style='mso-no-proof:yes'>-y-xz</span>&nbsp;or 2 as <span style='position:relative;
top:3pt'><span style='mso-no-proof:yes'>yx-z</span>; we will use the 2-fold
Vol A for the operations <I>m</I> as <B>-y-xz</B> or <I>2</I> as <B>yx-z</B>; we will use the 2-fold
since the m inverts the structure which we are not sensitive to in this
experiment.</p>

<p class=MsoNormal>Select <b><span style='font-family:"Calibri",sans-serif'>Add
Twin Law</span></b>; the Data tab will be redrawn with the inversion for the
second law. Replace this with the 2-fold (<b><span style='font-family:"Calibri",sans-serif'>0
1 0, 1 0 0, 0 0 -1</span></b>) and check the <b><span style='font-family:"Calibri",sans-serif'>Refine</span></b>
<P></P>
<p class=MsoNormal>Select <b>Add
Twin Law</b>; the Data tab will be redrawn with the inversion for the
second law. Replace this with the 2-fold (<b>0
1 0, 1 0 0, 0 0 -1</b>) and check the <b>Refine</b>
box. It should look like.</p>

<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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10 changes: 10 additions & 0 deletions scripts/showAll.py
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@@ -0,0 +1,10 @@
import os
import subprocess
import glob
for i,f in enumerate(glob.glob(os.path.expanduser('~/G2/git/GSASII-tutorials/*/*.htm*'))):
nam = os.path.split(f)[1]
d = os.path.split(os.path.split(f)[0])[1]
url = f"https://advancedphotonsource.github.io/GSAS-II-tutorials/{d}/{nam}"
print(url)
subprocess.run(['open',url])
# if i == 5: break

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