From f1ae6f40d7acffea1f7e2b40152173ab2624355b Mon Sep 17 00:00:00 2001 From: Tieqiong Zhang Date: Thu, 22 Aug 2024 21:28:18 -0400 Subject: [PATCH] incorporate manual into deploying docs --- doc/manual/extractEquations.py | 2 +- doc/manual/fixHTMLCode.py | 2 +- doc/manual/{ => html}/pdfgui.html | 50 +- doc/manual/html/readme.txt | 2 + doc/{manual => source}/images/Makefile | 0 doc/{manual => source}/images/eq-01.png | Bin doc/{manual => source}/images/eq-02.png | Bin doc/{manual => source}/images/fig2-01.png | Bin doc/{manual => source}/images/fig2-02.png | Bin doc/{manual => source}/images/fig2-03.png | Bin doc/{manual => source}/images/fig2-04.png | Bin doc/{manual => source}/images/fig2-05.png | Bin doc/{manual => source}/images/fig2-06.png | Bin doc/{manual => source}/images/fig2-07.png | Bin doc/{manual => source}/images/fig2-08.png | Bin doc/{manual => source}/images/fig2-09.png | Bin doc/{manual => source}/images/fig2-10.png | Bin doc/{manual => source}/images/fig2-11.png | Bin 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diff --git a/doc/manual/extractEquations.py b/doc/manual/extractEquations.py index ce3a9819..8a5923c0 100644 --- a/doc/manual/extractEquations.py +++ b/doc/manual/extractEquations.py @@ -11,7 +11,7 @@ # constants rc = { - "directory": "images", # output directory + "directory": "../source/images", # output directory "resolution": 72, # equation images resolution "eqns": [], # list of raw equation codes "tmpdir": None, # temporary directory diff --git a/doc/manual/fixHTMLCode.py b/doc/manual/fixHTMLCode.py index 0ec4b70a..0495fa40 100644 --- a/doc/manual/fixHTMLCode.py +++ b/doc/manual/fixHTMLCode.py @@ -12,7 +12,7 @@ # constants rc = { - "directory": "images", # directory with equation images + "directory": "../source/images", # directory with equation images } eqmark = "" diff --git a/doc/manual/pdfgui.html b/doc/manual/html/pdfgui.html similarity index 99% rename from doc/manual/pdfgui.html rename to doc/manual/html/pdfgui.html index 24219aeb..5c4a963f 100644 --- a/doc/manual/pdfgui.html +++ b/doc/manual/html/pdfgui.html @@ -1069,7 +1069,7 @@

2.2 Creating a simple fit using a preexisting structure file exercise a preexisting structure file Ni.stru is to be loaded.

-images/fig2-01 +images/fig2-01

Figure 2.1: PDFgui window with fit tree and Plot Control panels to the left and current action panel to the right. The fit tree panel features the current fit @@ -1103,7 +1103,7 @@

2.2 Creating a simple fit using a preexisting structure file were collected at 300 K.

-images/fig2-02 +images/fig2-02

Figure 2.2: Appearance of a PDFgui window after a PDF dataset is loaded. The Fit Tree panel features the current fit, loaded Ni structure, and loaded Ni PDF @@ -1137,7 +1137,7 @@

2.2 Creating a simple fit using a preexisting structure file rightmost “quick-plot” button in the tool bar.

-images/fig2-03 +images/fig2-03

Figure 2.3: Adjusting data set related configuration. @@ -1168,7 +1168,7 @@

2.2 Creating a simple fit using a preexisting structure file Figure 2.4.

-images/fig2-04 +images/fig2-04

Figure 2.4: Setting up the refinement parameters and constraints. @@ -1187,7 +1187,7 @@

2.2 Creating a simple fit using a preexisting structure file

-images/fig2-05 +images/fig2-05

Figure 2.5: Setting up the refinement parameters and constraints. @@ -1210,7 +1210,7 @@

2.2 Creating a simple fit using a preexisting structure file that the parameter assignment is done correctly.

-images/fig2-06 +images/fig2-06

Figure 2.6: Reviewing the fit parameters and conditions. @@ -1231,7 +1231,7 @@

2.2 Creating a simple fit using a preexisting structure file illustrated in Figure 2.7.

-images/fig2-07 +images/fig2-07

Figure 2.7: While the refinement is running, the refinement progress is displayed in the PDFfit2 Output panel. @@ -1252,7 +1252,7 @@

2.2 Creating a simple fit using a preexisting structure file may make it difficult to reproduce the fit.

-images/fig2-08 +images/fig2-08

Figure 2.8: Updating the set of initial values of refined parameters. @@ -1267,13 +1267,13 @@

2.2 Creating a simple fit using a preexisting structure file fitting is in progress, the content will be updated after each fit iteration.

-images/fig2-09 +images/fig2-09

Figure 2.9: An example of PDFgui plotting capabilities: displaying a fit.

-images/fig2-10 +images/fig2-10

Figure 2.10: An example of PDFgui plotting capabilities: displaying a parameter. @@ -1284,7 +1284,7 @@

2.2 Creating a simple fit using a preexisting structure file file, or saved along with the entire project for future reference.

-images/fig2-11 +images/fig2-11

Figure 2.11: Using “Journal” feature can be a convenient way for taking notes. @@ -1406,7 +1406,7 @@

3.1 Building structure model using crystal symmetry

sites with the proper symmetry.

-images/fig3-01 +images/fig3-01

Figure 3.1: Expanding the unit cell using space group information. @@ -1435,7 +1435,7 @@

3.1 Building structure model using crystal symmetry

identical to these described in Creating a simple fit using a preexisting structure file.

-images/fig3-02 +images/fig3-02

Figure 3.2: Setting up symmetry constraints to be used in a refinement. @@ -1472,7 +1472,7 @@

3.2 Calculating PDF from a structure

set is loaded, as shown in Figure 3.3.

-images/fig3-03 +images/fig3-03

Figure 3.3: An example of the calculation configuration panel. @@ -1582,7 +1582,7 @@

3.3.1 Multistage fitting

parameter is not yet refined. An example of this is shown in Figure 3.4.

-images/fig3-04 +images/fig3-04

Figure 3.4: An example of linked fits. The output of a converged fit will be fed into the succeeding fit in the sequence as an input. @@ -1678,7 +1678,7 @@

3.3.2 Sequential fitting of incremental r-series

is done, you can review the results using the plot control.

-images/fig3-05 +images/fig3-05

Figure 3.5: Appearance of the setup panel for specifying an incremental r-series fit conditions. @@ -1741,7 +1741,7 @@

3.3.3 Sequential fitting of temperature series

The data can be ordered by temperature by clicking the “Temperature” header.

-images/fig3-06 +images/fig3-06

Figure 3.6: Setting up a T-series sequential refinement for LaMnO3. Ordering by temperature will ensure that the fits are linked correctly. @@ -1768,7 +1768,7 @@

3.3.3 Sequential fitting of temperature series

the plot of Uiso(20) vs T.

-images/fig3-07 +images/fig3-07

Figure 3.7: Displaying the refinement results as a function of external parameter: T-series refinement of LaMnO3, example of isotropic ADP of @@ -1828,7 +1828,7 @@

3.3.4 Sequential fitting of doping series

previous example.

-images/fig3-08 +images/fig3-08

Figure 3.8: After loading of the Ca-doping data series of LaMnO3 system, proper doping assignment needs to be carried out, as the doping levels introspected @@ -1872,7 +1872,7 @@

3.3.4 Sequential fitting of doping series

sequential refinement of the doping series.

-images/fig3-09 +images/fig3-09

Figure 3.9: Sequence of refined parameters, such as lattice constants, can be plotted vs doping using PDFgui plotting facilities. Figure features lattice @@ -2049,7 +2049,7 @@

3.4 Nanoparticle structure

Quantitative size-dependent structure and strain determination of CdSe nanoparticles using atomic pair distribution function analysis.

-images/fig3-10 +images/fig3-10

Figure 3.10: Fitting the structure of a nanoparticle: 3nm CdSe nanoparticle example. @@ -2141,7 +2141,7 @@

4.1 PDF plotting

-images/fig4-01 +images/fig4-01

Figure 4.1: Plotting window featuring Rw vs refinement step for Ni example. The basic functionality for manipulating the plot is provided through icons @@ -2185,7 +2185,7 @@

4.2 Displaying the structure

An example Ni structure visualization with AtomEye is shown in Figure 4.2.

-images/fig4-02 +images/fig4-02

Figure 4.2: Using AtomEye functionality (if installed on your system) for 3D visualization of the initial and refined PDF structures: example of Ni @@ -2511,7 +2511,7 @@

Renamed variables

(float Å^-1, default 0 Å^-1, qsig in PDFFIT)
PDF Gaussian dampening envelope due to limited Q-resolution. Not applied when equal to zero. The Gaussian envelope is of the form -

images/eq-01.png

+

images/eq-01.png

Dataset: qbroad
@@ -2627,7 +2627,7 @@

5.4 PDF peak width

the motion can be strongly correlated leading to a sharpening of the first peak(s) in the observed PDF. PDFfit2 provides three different correction terms for the PDF peak width. The final width is given by -

images/eq-02.png

+

images/eq-02.png

Here the primed sigma is the peak width without correlation, which is computed from the anisotropic displacement parameters. The first two terms correct for the effects of correlated motion. Within the scope of the users diff --git a/doc/manual/html/readme.txt b/doc/manual/html/readme.txt new file mode 100644 index 00000000..e1100ec8 --- /dev/null +++ b/doc/manual/html/readme.txt @@ -0,0 +1,2 @@ +This directory need to be relativly the same as doc/build/html/manual from +doc/source/_static/images diff --git a/doc/manual/images/Makefile b/doc/source/images/Makefile similarity index 100% rename from doc/manual/images/Makefile rename to doc/source/images/Makefile diff --git a/doc/manual/images/eq-01.png b/doc/source/images/eq-01.png similarity index 100% rename from doc/manual/images/eq-01.png rename to doc/source/images/eq-01.png diff --git a/doc/manual/images/eq-02.png b/doc/source/images/eq-02.png similarity index 100% rename from doc/manual/images/eq-02.png rename to doc/source/images/eq-02.png diff --git a/doc/manual/images/fig2-01.png b/doc/source/images/fig2-01.png similarity index 100% rename from doc/manual/images/fig2-01.png rename to doc/source/images/fig2-01.png 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doc/manual/images/originals/fig4-01.png rename to doc/source/images/originals/fig4-01.png diff --git a/doc/manual/images/originals/fig4-02.png b/doc/source/images/originals/fig4-02.png similarity index 100% rename from doc/manual/images/originals/fig4-02.png rename to doc/source/images/originals/fig4-02.png diff --git a/doc/source/index.rst b/doc/source/index.rst index 4821eb80..08740bd2 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -17,8 +17,8 @@ or neutron diffraction data and comes with built in graphical and structure visualization capabilities. PDFgui is a friendly interface to the PDFfit2 refinement engine, with many -powerful extensions. To get started, please open the manual (:download:`html <../manual/pdfgui.html>` -/:download:`pdf <../manual/pdfgui.pdf>`) from the help menu or follow the :ref:`quick_start`. +powerful extensions. To get started, please open the :ref:`manual` +(:download:`pdf <../manual/pdfgui.pdf>`) from the help menu or follow the :ref:`tutorial`. ======= Authors @@ -89,6 +89,7 @@ Table of contents license release + manual Package API ======= diff --git a/doc/source/manual.rst b/doc/source/manual.rst new file mode 100644 index 00000000..9667d818 --- /dev/null +++ b/doc/source/manual.rst @@ -0,0 +1,16 @@ +.. _manual: + +Manual +====== + +Resources used +-------------- + +- :download:`Ni data ` +- :download:`Temperature data series ` +- :download:`Doping data series ` +- :download:`tui Mn-O script ` +- :download:`Nanoparticle structure ` + +.. raw:: html + :file: ../manual/html/pdfgui.html diff --git a/doc/source/manual_resources/Doping data series.zip b/doc/source/manual_resources/Doping data series.zip new file mode 100644 index 0000000000000000000000000000000000000000..ad2213c06ecdaa30beebcae8004289cdebb8fe19 GIT binary patch literal 226194 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similarity index 100% rename from doc/tutorial/tui_mno_bond_lengths.py rename to doc/source/manual_resources/tui_mno_bond_lengths.py diff --git a/doc/source/tutorial.rst b/doc/source/tutorial.rst index ab3d7002..1a199f09 100644 --- a/doc/source/tutorial.rst +++ b/doc/source/tutorial.rst @@ -1,4 +1,4 @@ -.. _quick_start: +.. _tutorial: Tutorial ######## @@ -13,8 +13,9 @@ Lesson 1: Creating simple fit of Ni PDF Input files: -* :download:`Ni-xray.gr <../tutorial/Ni-xray.gr>` - experimental X-ray PDF data -* :download:`Ni.stru <../tutorial/Ni.stru>` - Ni f.c.c. structure in PDFfit format +- :download:`Ni data ` containing: + 1. Ni-xray.gr - experimental X-ray PDF data + 2. Ni.stru - Ni f.c.c. structure in PDFfit format Procedure: diff --git a/doc/tutorial/1050K.gr b/doc/tutorial/1050K.gr deleted file mode 100644 index 7f05cdc5..00000000 --- a/doc/tutorial/1050K.gr +++ /dev/null @@ -1,2062 +0,0 @@ -History written: Fri Apr 30 17:46:38 2004 -produced by -##### Run Information runCorrection=T -prep=gsas machine=npdf -run=1050K background=npdf_00907 -smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 -in beam: radius=0.635 height=2.54 -temp=308 runTitle=LaMnO3 1050.0, npdf_01028 HIPPO-furnace - -##### Vanadium runCorrection=T -run=npdf_00709 background=npdf_00710 -smooth=2 smoothParam=32 32 0 vanKillThresh=4.0 vBackKillThresh=-1.0 -in beam: radius=0.635 height=2.54 - -##### Container runCorrection=T -run=npdf_00917 background=npdf_00907 -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.2839 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 -dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 -## Blend numBanks=6 banks=1,2,3,4,5,6 -## Soqd minProcOut=0 -samPlazcek=0 vanPlazcek=0 smoothData=0 modifyData=1 -## Corps minProcOut=0 numBanksMiss=0 - -##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa -instParamFile=npdf_displex_757.iparm -numBanksAdd=0 -numBanksMult=6 -Bank# mulData mulBack - 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vBackKillThresh=-1.0 -in beam: radius=0.635 height=2.54 - -##### Container runCorrection=T -run=npdf_00917 background=npdf_00907 -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.2670 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 -dampFuncType=0 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0.0 0.0719 - 19.980 -1.285 0.0 0.0720 - 19.990 -1.138 0.0 0.0721 - 20.000 -1.000 0.0 0.0721 diff --git a/doc/tutorial/300K.gr b/doc/tutorial/300K.gr deleted file mode 100644 index 15578911..00000000 --- a/doc/tutorial/300K.gr +++ /dev/null @@ -1,2062 +0,0 @@ -History written: Fri Apr 30 13:05:36 2004 -produced by -##### Run Information runCorrection=T -prep=gsas machine=npdf -run=300K background=npdf_00907 -smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 -in beam: radius=0.635 height=2.54 -temp=308 runTitle=Run 1018: LMO - RT (before), HIPPO-furnace - -##### Vanadium runCorrection=T -run=npdf_00709 background=npdf_00710 -smooth=2 smoothParam=32 32 0 vanKillThresh=4.0 vBackKillThresh=-1.0 -in beam: radius=0.635 height=2.54 - -##### Container runCorrection=T -run=npdf_00917 background=npdf_00907 -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.4138 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 -dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 -## Blend numBanks=6 banks=1,2,3,4,5,6 -## Soqd minProcOut=0 -samPlazcek=0 vanPlazcek=0 smoothData=0 modifyData=1 -## Corps minProcOut=0 numBanksMiss=0 - -##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa -instParamFile=npdf_displex_757.iparm -numBanksAdd=0 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Sample Material numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.3365 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 -dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 -## Blend numBanks=6 banks=1,2,3,4,5,6 -## Soqd minProcOut=0 -samPlazcek=0 vanPlazcek=0 smoothData=0 modifyData=1 -## Corps minProcOut=0 numBanksMiss=0 - -##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa 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smoothParam=32 32 0 vanKillThresh=4.0 vBackKillThresh=-1.0 -in beam: radius=0.635 height=2.54 - -##### Container runCorrection=T -run=npdf_00917 background=npdf_00907 -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.6764 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 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-##### Run Information runCorrection=T -prep=gsas machine=npdf -run=800K background=npdf_00907 -smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 -in beam: radius=0.635 height=2.54 -temp=308 runTitle=LaMnO3 800.0, npdf_01025 HIPPO-furnace - -##### Vanadium runCorrection=T -run=npdf_00709 background=npdf_00710 -smooth=2 smoothParam=32 32 0 vanKillThresh=4.0 vBackKillThresh=-1.0 -in beam: radius=0.635 height=2.54 - -##### Container runCorrection=T -run=npdf_00917 background=npdf_00907 -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.3237 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 -dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 -## Blend numBanks=6 banks=1,2,3,4,5,6 -## Soqd minProcOut=0 -samPlazcek=0 vanPlazcek=0 smoothData=0 modifyData=1 -## Corps minProcOut=0 numBanksMiss=0 - -##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa -instParamFile=npdf_displex_757.iparm -numBanksAdd=0 -numBanksMult=6 -Bank# mulData mulBack - 1 1.0230 1.0000 - 2 1.0300 1.0000 - 3 1.0200 1.0000 - 4 0.9800 1.0000 - 5 0.9930 1.0000 - 6 0.9750 1.0000 -##### start data -#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit -#S 1 - PDF from PDFgetN -#P0 -12.92466 0.25832 0.22632 0.00799 1.50 0.0664 -#L r G(r) dr dG(r) - 0.010 -0.276 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numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.3207 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 -dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 -## Blend numBanks=6 banks=1,2,3,4,5,6 -## Soqd minProcOut=0 -samPlazcek=0 vanPlazcek=0 smoothData=0 modifyData=1 -## Corps minProcOut=0 numBanksMiss=0 - -##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa 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0.0701 - 16.310 1.234 0.0 0.0700 - 16.320 1.284 0.0 0.0699 - 16.330 1.328 0.0 0.0699 - 16.340 1.366 0.0 0.0700 - 16.350 1.400 0.0 0.0700 - 16.360 1.432 0.0 0.0701 - 16.370 1.463 0.0 0.0702 - 16.380 1.496 0.0 0.0702 - 16.390 1.533 0.0 0.0702 - 16.400 1.575 0.0 0.0701 - 16.410 1.623 0.0 0.0700 - 16.420 1.678 0.0 0.0700 - 16.430 1.739 0.0 0.0699 - 16.440 1.806 0.0 0.0700 - 16.450 1.877 0.0 0.0701 - 16.460 1.951 0.0 0.0701 - 16.470 2.024 0.0 0.0702 - 16.480 2.096 0.0 0.0702 - 16.490 2.165 0.0 0.0702 - 16.500 2.230 0.0 0.0701 - 16.510 2.289 0.0 0.0700 - 16.520 2.344 0.0 0.0699 - 16.530 2.396 0.0 0.0699 - 16.540 2.446 0.0 0.0700 - 16.550 2.497 0.0 0.0701 - 16.560 2.552 0.0 0.0701 - 16.570 2.614 0.0 0.0702 - 16.580 2.685 0.0 0.0702 - 16.590 2.768 0.0 0.0701 - 16.600 2.865 0.0 0.0700 - 16.610 2.976 0.0 0.0700 - 16.620 3.101 0.0 0.0699 - 16.630 3.238 0.0 0.0699 - 16.640 3.385 0.0 0.0700 - 16.650 3.539 0.0 0.0701 - 16.660 3.694 0.0 0.0701 - 16.670 3.847 0.0 0.0702 - 16.680 3.993 0.0 0.0702 - 16.690 4.127 0.0 0.0701 - 16.700 4.245 0.0 0.0700 - 16.710 4.345 0.0 0.0699 - 16.720 4.424 0.0 0.0699 - 16.730 4.481 0.0 0.0699 - 16.740 4.517 0.0 0.0699 - 16.750 4.532 0.0 0.0700 - 16.760 4.530 0.0 0.0701 - 16.770 4.512 0.0 0.0701 - 16.780 4.482 0.0 0.0701 - 16.790 4.443 0.0 0.0701 - 16.800 4.398 0.0 0.0700 - 16.810 4.347 0.0 0.0699 - 16.820 4.294 0.0 0.0699 - 16.830 4.236 0.0 0.0699 - 16.840 4.174 0.0 0.0700 - 16.850 4.106 0.0 0.0700 - 16.860 4.029 0.0 0.0701 - 16.870 3.941 0.0 0.0701 - 16.880 3.837 0.0 0.0701 - 16.890 3.716 0.0 0.0700 - 16.900 3.574 0.0 0.0700 - 16.910 3.411 0.0 0.0699 - 16.920 3.226 0.0 0.0699 - 16.930 3.020 0.0 0.0699 - 16.940 2.794 0.0 0.0700 - 16.950 2.553 0.0 0.0700 - 16.960 2.300 0.0 0.0701 - 16.970 2.040 0.0 0.0701 - 16.980 1.778 0.0 0.0701 - 16.990 1.518 0.0 0.0700 - 17.000 1.266 0.0 0.0700 - 17.010 1.024 0.0 0.0699 - 17.020 0.795 0.0 0.0699 - 17.030 0.581 0.0 0.0699 - 17.040 0.381 0.0 0.0700 - 17.050 0.194 0.0 0.0701 - 17.060 0.017 0.0 0.0701 - 17.070 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-3.202 0.0 0.0701 - 17.450 -3.174 0.0 0.0702 - 17.460 -3.130 0.0 0.0702 - 17.470 -3.074 0.0 0.0702 - 17.480 -3.010 0.0 0.0701 - 17.490 -2.941 0.0 0.0700 - 17.500 -2.874 0.0 0.0700 - 17.510 -2.812 0.0 0.0700 - 17.520 -2.760 0.0 0.0700 - 17.530 -2.721 0.0 0.0701 - 17.540 -2.698 0.0 0.0701 - 17.550 -2.691 0.0 0.0702 - 17.560 -2.700 0.0 0.0702 - 17.570 -2.723 0.0 0.0701 - 17.580 -2.757 0.0 0.0701 - 17.590 -2.798 0.0 0.0700 - 17.600 -2.842 0.0 0.0699 - 17.610 -2.884 0.0 0.0699 - 17.620 -2.921 0.0 0.0700 - 17.630 -2.949 0.0 0.0701 - 17.640 -2.965 0.0 0.0701 - 17.650 -2.968 0.0 0.0702 - 17.660 -2.959 0.0 0.0702 - 17.670 -2.937 0.0 0.0701 - 17.680 -2.906 0.0 0.0701 - 17.690 -2.868 0.0 0.0700 - 17.700 -2.827 0.0 0.0699 - 17.710 -2.788 0.0 0.0699 - 17.720 -2.754 0.0 0.0700 - 17.730 -2.729 0.0 0.0701 - 17.740 -2.716 0.0 0.0701 - 17.750 -2.716 0.0 0.0702 - 17.760 -2.731 0.0 0.0701 - 17.770 -2.760 0.0 0.0701 - 17.780 -2.802 0.0 0.0700 - 17.790 -2.853 0.0 0.0700 - 17.800 -2.912 0.0 0.0699 - 17.810 -2.973 0.0 0.0699 - 17.820 -3.033 0.0 0.0700 - 17.830 -3.088 0.0 0.0701 - 17.840 -3.134 0.0 0.0701 - 17.850 -3.168 0.0 0.0702 - 17.860 -3.187 0.0 0.0702 - 17.870 -3.190 0.0 0.0701 - 17.880 -3.176 0.0 0.0700 - 17.890 -3.145 0.0 0.0699 - 17.900 -3.097 0.0 0.0699 - 17.910 -3.035 0.0 0.0699 - 17.920 -2.959 0.0 0.0700 - 17.930 -2.873 0.0 0.0700 - 17.940 -2.777 0.0 0.0701 - 17.950 -2.675 0.0 0.0701 - 17.960 -2.567 0.0 0.0701 - 17.970 -2.455 0.0 0.0701 - 17.980 -2.341 0.0 0.0700 - 17.990 -2.224 0.0 0.0699 - 18.000 -2.105 0.0 0.0699 - 18.010 -1.985 0.0 0.0699 - 18.020 -1.863 0.0 0.0700 - 18.030 -1.738 0.0 0.0701 - 18.040 -1.611 0.0 0.0701 - 18.050 -1.481 0.0 0.0701 - 18.060 -1.347 0.0 0.0701 - 18.070 -1.210 0.0 0.0700 - 18.080 -1.070 0.0 0.0700 - 18.090 -0.926 0.0 0.0699 - 18.100 -0.778 0.0 0.0699 - 18.110 -0.627 0.0 0.0699 - 18.120 -0.472 0.0 0.0700 - 18.130 -0.314 0.0 0.0701 - 18.140 -0.152 0.0 0.0701 - 18.150 0.014 0.0 0.0701 - 18.160 0.184 0.0 0.0701 - 18.170 0.357 0.0 0.0700 - 18.180 0.534 0.0 0.0699 - 18.190 0.714 0.0 0.0699 - 18.200 0.897 0.0 0.0699 - 18.210 1.081 0.0 0.0699 - 18.220 1.267 0.0 0.0700 - 18.230 1.451 0.0 0.0701 - 18.240 1.633 0.0 0.0701 - 18.250 1.810 0.0 0.0701 - 18.260 1.982 0.0 0.0701 - 18.270 2.145 0.0 0.0700 - 18.280 2.298 0.0 0.0699 - 18.290 2.440 0.0 0.0699 - 18.300 2.571 0.0 0.0699 - 18.310 2.688 0.0 0.0700 - 18.320 2.794 0.0 0.0700 - 18.330 2.888 0.0 0.0701 - 18.340 2.971 0.0 0.0701 - 18.350 3.045 0.0 0.0701 - 18.360 3.112 0.0 0.0701 - 18.370 3.174 0.0 0.0700 - 18.380 3.233 0.0 0.0699 - 18.390 3.290 0.0 0.0699 - 18.400 3.347 0.0 0.0699 - 18.410 3.404 0.0 0.0700 - 18.420 3.463 0.0 0.0700 - 18.430 3.522 0.0 0.0701 - 18.440 3.581 0.0 0.0701 - 18.450 3.638 0.0 0.0701 - 18.460 3.692 0.0 0.0701 - 18.470 3.741 0.0 0.0700 - 18.480 3.782 0.0 0.0699 - 18.490 3.813 0.0 0.0699 - 18.500 3.833 0.0 0.0699 - 18.510 3.840 0.0 0.0700 - 18.520 3.833 0.0 0.0701 - 18.530 3.810 0.0 0.0701 - 18.540 3.774 0.0 0.0701 - 18.550 3.722 0.0 0.0701 - 18.560 3.658 0.0 0.0700 - 18.570 3.580 0.0 0.0700 - 18.580 3.492 0.0 0.0699 - 18.590 3.394 0.0 0.0699 - 18.600 3.286 0.0 0.0700 - 18.610 3.171 0.0 0.0700 - 18.620 3.049 0.0 0.0701 - 18.630 2.920 0.0 0.0701 - 18.640 2.785 0.0 0.0701 - 18.650 2.643 0.0 0.0701 - 18.660 2.495 0.0 0.0701 - 18.670 2.339 0.0 0.0700 - 18.680 2.177 0.0 0.0700 - 18.690 2.009 0.0 0.0699 - 18.700 1.834 0.0 0.0700 - 18.710 1.655 0.0 0.0700 - 18.720 1.473 0.0 0.0701 - 18.730 1.289 0.0 0.0702 - 18.740 1.106 0.0 0.0702 - 18.750 0.926 0.0 0.0701 - 18.760 0.752 0.0 0.0700 - 18.770 0.586 0.0 0.0700 - 18.780 0.431 0.0 0.0700 - 18.790 0.288 0.0 0.0700 - 18.800 0.159 0.0 0.0700 - 18.810 0.043 0.0 0.0701 - 18.820 -0.058 0.0 0.0702 - 18.830 -0.145 0.0 0.0702 - 18.840 -0.220 0.0 0.0702 - 18.850 -0.284 0.0 0.0701 - 18.860 -0.339 0.0 0.0701 - 18.870 -0.386 0.0 0.0700 - 18.880 -0.428 0.0 0.0700 - 18.890 -0.464 0.0 0.0700 - 18.900 -0.497 0.0 0.0700 - 18.910 -0.526 0.0 0.0701 - 18.920 -0.552 0.0 0.0701 - 18.930 -0.571 0.0 0.0702 - 18.940 -0.584 0.0 0.0701 - 18.950 -0.588 0.0 0.0701 - 18.960 -0.580 0.0 0.0700 - 18.970 -0.558 0.0 0.0700 - 18.980 -0.520 0.0 0.0699 - 18.990 -0.465 0.0 0.0700 - 19.000 -0.391 0.0 0.0700 - 19.010 -0.297 0.0 0.0701 - 19.020 -0.185 0.0 0.0701 - 19.030 -0.054 0.0 0.0701 - 19.040 0.091 0.0 0.0701 - 19.050 0.250 0.0 0.0700 - 19.060 0.418 0.0 0.0700 - 19.070 0.592 0.0 0.0699 - 19.080 0.769 0.0 0.0699 - 19.090 0.945 0.0 0.0699 - 19.100 1.117 0.0 0.0700 - 19.110 1.282 0.0 0.0701 - 19.120 1.438 0.0 0.0701 - 19.130 1.584 0.0 0.0701 - 19.140 1.720 0.0 0.0701 - 19.150 1.845 0.0 0.0700 - 19.160 1.960 0.0 0.0700 - 19.170 2.067 0.0 0.0699 - 19.180 2.165 0.0 0.0699 - 19.190 2.256 0.0 0.0699 - 19.200 2.342 0.0 0.0700 - 19.210 2.422 0.0 0.0701 - 19.220 2.497 0.0 0.0701 - 19.230 2.567 0.0 0.0701 - 19.240 2.630 0.0 0.0701 - 19.250 2.686 0.0 0.0700 - 19.260 2.734 0.0 0.0699 - 19.270 2.770 0.0 0.0699 - 19.280 2.795 0.0 0.0699 - 19.290 2.805 0.0 0.0699 - 19.300 2.799 0.0 0.0700 - 19.310 2.777 0.0 0.0701 - 19.320 2.737 0.0 0.0701 - 19.330 2.678 0.0 0.0701 - 19.340 2.601 0.0 0.0701 - 19.350 2.507 0.0 0.0700 - 19.360 2.395 0.0 0.0699 - 19.370 2.267 0.0 0.0699 - 19.380 2.124 0.0 0.0699 - 19.390 1.966 0.0 0.0699 - 19.400 1.795 0.0 0.0700 - 19.410 1.611 0.0 0.0701 - 19.420 1.415 0.0 0.0701 - 19.430 1.207 0.0 0.0701 - 19.440 0.988 0.0 0.0701 - 19.450 0.757 0.0 0.0700 - 19.460 0.516 0.0 0.0699 - 19.470 0.264 0.0 0.0699 - 19.480 0.003 0.0 0.0699 - 19.490 -0.268 0.0 0.0700 - 19.500 -0.546 0.0 0.0700 - 19.510 -0.829 0.0 0.0701 - 19.520 -1.116 0.0 0.0701 - 19.530 -1.404 0.0 0.0701 - 19.540 -1.691 0.0 0.0700 - 19.550 -1.974 0.0 0.0700 - 19.560 -2.249 0.0 0.0699 - 19.570 -2.515 0.0 0.0699 - 19.580 -2.770 0.0 0.0699 - 19.590 -3.011 0.0 0.0700 - 19.600 -3.237 0.0 0.0700 - 19.610 -3.448 0.0 0.0701 - 19.620 -3.644 0.0 0.0701 - 19.630 -3.824 0.0 0.0701 - 19.640 -3.990 0.0 0.0701 - 19.650 -4.142 0.0 0.0700 - 19.660 -4.280 0.0 0.0699 - 19.670 -4.406 0.0 0.0699 - 19.680 -4.519 0.0 0.0699 - 19.690 -4.621 0.0 0.0700 - 19.700 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+0,0 @@ -History written: Tue Apr 25 22:40:54 2006 -Produced by masadeh -####### Get_XPDF ####### - -##### General_Setting -title=X-ray PDF -workingdirectory=/u24/masadeh/research/projects/MUCAT0504/projects/cdse_nano/re-analyzed -sourcedir=/u24/local/pdfgetx2/ -logfile=.pdfgetx2.log -quiet=0 debug=0 autosave_isa=1 savefilenamebase=CdSe630_old_1-6_nor -iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr - -##### DataFileFormat -datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) -num_skiplines=3 comment_id=# delimiter= -### SPEC Format scan_id=#S scan_delimiter= -columnname_id=#L columnname_delimiter= -data_id= data_delimiter= -### CHI Format -### nxm column Format -### End of file format - -##### Data&Background -samfile=CdSe630_old_1-6_nor.chi num_sams=1 -sambkgfile=CdSe60_1-5_nor.chi num_sambkgs=1 -confile= num_cons=1 -conbkgfile= num_conbkgs=1 -det# used xcol detcol deterrcol xmin xmax add_det mul_det add_bkg mul_bkg add_con mul_con add_conbkg mul_conbkg - 0 1 0 1 3 0.500000 25.0000 0.00000 1.00000 0.00000 0.915000 0.00000 1.00000 0.00000 1.00000 - -##### Experiment_Setup -title=PDF analysis -user=me -facility=In house -temperature=300.000 containermut=0.000500000 filtermut=0.0200000 -## X-Ray radiationtype=3 - (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) -lambda=0.142500 energy=87.0070 polartype=0 polardegree=1.00000 -## MonoChromator crystaltype=0 (0:Perfect, 1:Mosaic, 2:None) -position=0 (0:Primary beam, 1:Diffracted beam) -dspacetype=0 (0:Si{111}, 1:Ge{111}, 2:Customize) dspacing=3.13200 - -##### Sample_Setup information num_atoms=2 -#L symbol valence fractions z user_f1 user_f2 user_macoef - Cd 0.00 1.000000 48 0.000000 0.000000 0.001000 - Se 0.00 1.000000 34 0.000000 0.000000 0.001000 -geometry=2 mut=0.20000000 numberdensity=0.00600000 -thickness=2.00000 packingFraction=0.500000 theory_mut=0.156253 - -##### GetIQ_Setup -xformat=1 -smoothcorr_isa=0 selfnormalize_isa=0 -#L par_name sample sample_bkg container container_bkg -smooth_degree 2 2 2 2 -smooth_width 6 6 6 6 -selfnormalize 0 0 0 0 -filtercorr_isa=0 samfiltercorr_isa=0 sambkgfiltercorr_isa=0 -confiltercorr_isa=0 conbkgfiltercorr_isa=0 -scatveffcorr_isa=1 samconveffcorr_isa=1 sambkgveffcorr_isa=0 -conbkgveffcorr_isa=0 -nonegative_isa=1 negativevalue=-1.00000 - -##### Calibration_Data -## Detection efficiency energy dependence detedepxaxis=0 -detedepfunctype=0 detedep_elastic=1.00000 detedep_fluores=1.80000 -detedep_quadra=0.00000 detedep_spline=0.00000 detedep_file= -## Detector transmission energy dependence dettcoefxaxis=0 -dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 -dettcoef_quadra=0.00000 dettcoef_spline=0.00000 dettcoef_file= - -##### IQ_Simulation -### Elastic used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Compton used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Fluores used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 - -##### Correction_Setup corrmethod=0 -oblincident_isa=1 dettranscoef=0.980000 samfluore_isa=1 -samfluoretype=0 samfluorescale=440.02492 -multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 -highqscale_isa=1 highqratio=0.600000 scaleconst=0.28111104 -scaleconst_theory=0.28111104 -comptonscat_isa=1 rulandwin_isa=0 rulandintewidth=0.01000000 -comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 -detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) -detefficiency_a=3.5487717 detefficiency_b=-1.4803541 -lauediffuse_isa=1 -weight_isa=1 weighttype=0 (0: ^2, 1: , 2: Data Smoothed) -weightsmoothrmin=3.00000 weightsmoothwidth=100 weightsmoothcycles=600 -editsq_isa=0 editsqtype=0 add_sq=0.00000 mul_sq=1.00000 -editsqsmoothrmin=3.00000 editsqsmoothwidth=100 editsqsmoothcycles=600 -smoothdata_isa=0 smoothfunctype=0 smoothqmin=8.00000 smoothboxwidth=12 -interpolateqmin_isa=0 qmininterpolationtype=0 -dampfq_isa=0 dampfqtype=0 dampfqwidth=23.0000 - -##### SqGr_Optimization Setup -ftmethod=0 -## S(q) qmin=0.300000 qmax=14.000000 qgrid=0.000000 -## G(r) rmin=0.010000 rmax=45.000000 rgrid=0.010000 -## SqOptimization sqoptfunction=1 -optqmin=8.00000 optqmax=20.0000 optqgrid=0.00000 -optrmin=0.00000 optrmax=2.20000 optrgrid=0.0200000 -maxiter=20 relstep=0.00000 weighttype=0 weightfunc=0 -fitbkgmult_isa=0 fitsampmut_isa=1 fitpolariz_isa=1 -fitoblique_isa=0 fitfluores_isa=1 -fitrulandw_isa=0 fitenergya_isa=1 fitenergyb_isa=1 -fitsimurulandw_isa=1 fitDetEdepfluores_isa=0 fitDetEdepquadra_isa=0 -fitDetEdepspline_isa=0 fitDetTCoefElastic_isa=0 fitDetTCoefFluores_isa=0 -fitDetTcoefquadra_isa=0 fitDetTcoefspline_isa=0 - -##### Save&Plot Settings -datatype=GrData iqcorrtype=Int iqsimutype=SimuIq -sqcorrtype=Oblin sqtofqtype=FqData -gropttype=OptFq miscdatatype=AtomASF -##### start data -#F CdSe630_old_1-6_nor.gr -#D Thu May 3 14:43:59 2007 -#C -#S 1 G(r) -#D -#L r(A) G(r) d_r d_Gr - 1.000000e-02 4.879346e-03 -7.539822e-04 1.642925e-04 - 2.000000e-02 8.919239e-03 -1.507964e-03 3.260775e-04 - 3.000000e-02 1.129579e-02 -2.261947e-03 4.828911e-04 - 4.000000e-02 1.121598e-02 -3.015929e-03 6.323564e-04 - 5.000000e-02 7.932482e-03 -3.769911e-03 7.722250e-04 - 6.000000e-02 7.577346e-04 -4.523893e-03 9.004165e-04 - 7.000000e-02 -1.092297e-02 -5.277876e-03 1.015056e-03 - 8.000000e-02 -2.763957e-02 -6.031858e-03 1.114509e-03 - 9.000000e-02 -4.982668e-02 -6.785840e-03 1.197410e-03 - 1.000000e-01 -7.781460e-02 -7.539822e-03 1.262691e-03 - 1.100000e-01 -1.118221e-01 -8.293804e-03 1.309606e-03 - 1.200000e-01 -1.519507e-01 -9.047787e-03 1.337748e-03 - 1.300000e-01 -1.981815e-01 -9.801769e-03 1.347071e-03 - 1.400000e-01 -2.503732e-01 -1.055575e-02 1.337902e-03 - 1.500000e-01 -3.082631e-01 -1.130973e-02 1.310958e-03 - 1.600000e-01 -3.714686e-01 -1.206372e-02 1.267370e-03 - 1.700000e-01 -4.394927e-01 -1.281770e-02 1.208713e-03 - 1.800000e-01 -5.117294e-01 -1.357168e-02 1.137055e-03 - 1.900000e-01 -5.874724e-01 -1.432566e-02 1.055046e-03 - 2.000000e-01 -6.659247e-01 -1.507964e-02 9.660577e-04 - 2.100000e-01 -7.462103e-01 -1.583363e-02 8.744132e-04 - 2.200000e-01 -8.273862e-01 -1.658761e-02 7.857037e-04 - 2.300000e-01 -9.084574e-01 -1.734159e-02 7.071009e-04 - 2.400000e-01 -9.883907e-01 -1.809557e-02 6.472346e-04 - 2.500000e-01 -1.066131e+00 -1.884956e-02 6.147119e-04 - 2.600000e-01 -1.140618e+00 -1.960354e-02 6.147462e-04 - 2.700000e-01 -1.210800e+00 -2.035752e-02 6.460366e-04 - 2.800000e-01 -1.275654e+00 -2.111150e-02 7.014362e-04 - 2.900000e-01 -1.334198e+00 -2.186548e-02 7.716678e-04 - 3.000000e-01 -1.385510e+00 -2.261947e-02 8.483272e-04 - 3.100000e-01 -1.428741e+00 -2.337345e-02 9.248777e-04 - 3.200000e-01 -1.463127e+00 -2.412743e-02 9.965262e-04 - 3.300000e-01 -1.488005e+00 -2.488141e-02 1.059833e-03 - 3.400000e-01 -1.502823e+00 -2.563540e-02 1.112374e-03 - 3.500000e-01 -1.507148e+00 -2.638938e-02 1.152517e-03 - 3.600000e-01 -1.500675e+00 -2.714336e-02 1.179273e-03 - 3.700000e-01 -1.483234e+00 -2.789734e-02 1.192216e-03 - 3.800000e-01 -1.454793e+00 -2.865132e-02 1.191436e-03 - 3.900000e-01 -1.415460e+00 -2.940531e-02 1.177511e-03 - 4.000000e-01 -1.365480e+00 -3.015929e-02 1.151503e-03 - 4.100000e-01 -1.305241e+00 -3.091327e-02 1.114964e-03 - 4.200000e-01 -1.235260e+00 -3.166725e-02 1.069960e-03 - 4.300000e-01 -1.156183e+00 -3.242124e-02 1.019087e-03 - 4.400000e-01 -1.068777e+00 -3.317522e-02 9.655053e-04 - 4.500000e-01 -9.739162e-01 -3.392920e-02 9.129122e-04 - 4.600000e-01 -8.725736e-01 -3.468318e-02 8.654366e-04 - 4.700000e-01 -7.658077e-01 -3.543716e-02 8.273319e-04 - 4.800000e-01 -6.547479e-01 -3.619115e-02 8.024042e-04 - 4.900000e-01 -5.405794e-01 -3.694513e-02 7.932284e-04 - 5.000000e-01 -4.245271e-01 -3.769911e-02 8.004521e-04 - 5.100000e-01 -3.078394e-01 -3.845309e-02 8.225972e-04 - 5.200000e-01 -1.917707e-01 -3.920708e-02 8.565068e-04 - 5.300000e-01 -7.756473e-02 -3.996106e-02 8.981580e-04 - 5.400000e-01 3.356232e-02 -4.071504e-02 9.434226e-04 - 5.500000e-01 1.404383e-01 -4.146902e-02 9.885544e-04 - 5.600000e-01 2.419506e-01 -4.222300e-02 1.030409e-03 - 5.700000e-01 3.370616e-01 -4.297699e-02 1.066501e-03 - 5.800000e-01 4.248213e-01 -4.373097e-02 1.094978e-03 - 5.900000e-01 5.043809e-01 -4.448495e-02 1.114578e-03 - 6.000000e-01 5.750028e-01 -4.523893e-02 1.124583e-03 - 6.100000e-01 6.360703e-01 -4.599292e-02 1.124785e-03 - 6.200000e-01 6.870945e-01 -4.674690e-02 1.115459e-03 - 6.300000e-01 7.277207e-01 -4.750088e-02 1.097344e-03 - 6.400000e-01 7.577308e-01 -4.825486e-02 1.071638e-03 - 6.500000e-01 7.770461e-01 -4.900884e-02 1.039979e-03 - 6.600000e-01 7.857257e-01 -4.976283e-02 1.004435e-03 - 6.700000e-01 7.839647e-01 -5.051681e-02 9.674601e-04 - 6.800000e-01 7.720895e-01 -5.127079e-02 9.318079e-04 - 6.900000e-01 7.505517e-01 -5.202477e-02 9.003708e-04 - 7.000000e-01 7.199197e-01 -5.277876e-02 8.759129e-04 - 7.100000e-01 6.808691e-01 -5.353274e-02 8.607078e-04 - 7.200000e-01 6.341718e-01 -5.428672e-02 8.561513e-04 - 7.300000e-01 5.806831e-01 -5.504070e-02 8.624825e-04 - 7.400000e-01 5.213284e-01 -5.579468e-02 8.787401e-04 - 7.500000e-01 4.570885e-01 -5.654867e-02 9.029799e-04 - 7.600000e-01 3.889848e-01 -5.730265e-02 9.326549e-04 - 7.700000e-01 3.180636e-01 -5.805663e-02 9.650111e-04 - 7.800000e-01 2.453803e-01 -5.881061e-02 9.973999e-04 - 7.900000e-01 1.719841e-01 -5.956460e-02 1.027475e-03 - 8.000000e-01 9.890229e-02 -6.031858e-02 1.053295e-03 - 8.100000e-01 2.712587e-02 -6.107256e-02 1.073368e-03 - 8.200000e-01 -4.240476e-02 -6.182654e-02 1.086652e-03 - 8.300000e-01 -1.088127e-01 -6.258052e-02 1.092557e-03 - 8.400000e-01 -1.712966e-01 -6.333451e-02 1.090925e-03 - 8.500000e-01 -2.291407e-01 -6.408849e-02 1.082019e-03 - 8.600000e-01 -2.817247e-01 -6.484247e-02 1.066509e-03 - 8.700000e-01 -3.285303e-01 -6.559645e-02 1.045455e-03 - 8.800000e-01 -3.691476e-01 -6.635044e-02 1.020282e-03 - 8.900000e-01 -4.032787e-01 -6.710442e-02 9.927418e-04 - 9.000000e-01 -4.307398e-01 -6.785840e-02 9.648472e-04 - 9.100000e-01 -4.514618e-01 -6.861238e-02 9.387612e-04 - 9.200000e-01 -4.654881e-01 -6.936636e-02 9.166355e-04 - 9.300000e-01 -4.729721e-01 -7.012035e-02 9.003914e-04 - 9.400000e-01 -4.741715e-01 -7.087433e-02 8.914722e-04 - 9.500000e-01 -4.694420e-01 -7.162831e-02 8.906222e-04 - 9.600000e-01 -4.592289e-01 -7.238229e-02 8.977636e-04 - 9.700000e-01 -4.440581e-01 -7.313628e-02 9.120187e-04 - 9.800000e-01 -4.245251e-01 -7.389026e-02 9.318701e-04 - 9.900000e-01 -4.012835e-01 -7.464424e-02 9.554023e-04 - 1.000000e-00 -3.750327e-01 -7.539822e-02 9.805515e-04 - 1.010000e+00 -3.465050e-01 -7.615220e-02 1.005314e-03 - 1.020000e+00 -3.164522e-01 -7.690619e-02 1.027894e-03 - 1.030000e+00 -2.856324e-01 -7.766017e-02 1.046793e-03 - 1.040000e+00 -2.547963e-01 -7.841415e-02 1.060859e-03 - 1.050000e+00 -2.246748e-01 -7.916813e-02 1.069310e-03 - 1.060000e+00 -1.959658e-01 -7.992212e-02 1.071738e-03 - 1.070000e+00 -1.693233e-01 -8.067610e-02 1.068107e-03 - 1.080000e+00 -1.453458e-01 -8.143008e-02 1.058743e-03 - 1.090000e+00 -1.245670e-01 -8.218406e-02 1.044322e-03 - 1.100000e+00 -1.074474e-01 -8.293804e-02 1.025848e-03 - 1.110000e+00 -9.436675e-02 -8.369203e-02 1.004616e-03 - 1.120000e+00 -8.561891e-02 -8.444601e-02 9.821626e-04 - 1.130000e+00 -8.140742e-02 -8.519999e-02 9.601866e-04 - 1.140000e+00 -8.184317e-02 -8.595397e-02 9.404328e-04 - 1.150000e+00 -8.694359e-02 -8.670796e-02 9.245426e-04 - 1.160000e+00 -9.663345e-02 -8.746194e-02 9.138770e-04 - 1.170000e+00 -1.107473e-01 -8.821592e-02 9.093447e-04 - 1.180000e+00 -1.290334e-01 -8.896990e-02 9.112727e-04 - 1.190000e+00 -1.511594e-01 -8.972388e-02 9.193618e-04 - 1.200000e+00 -1.767189e-01 -9.047787e-02 9.327392e-04 - 1.210000e+00 -2.052398e-01 -9.123185e-02 9.500942e-04 - 1.220000e+00 -2.361934e-01 -9.198583e-02 9.698556e-04 - 1.230000e+00 -2.690045e-01 -9.273981e-02 9.903694e-04 - 1.240000e+00 -3.030623e-01 -9.349380e-02 1.010048e-03 - 1.250000e+00 -3.377319e-01 -9.424778e-02 1.027481e-03 - 1.260000e+00 -3.723662e-01 -9.500176e-02 1.041506e-03 - 1.270000e+00 -4.063174e-01 -9.575574e-02 1.051256e-03 - 1.280000e+00 -4.389495e-01 -9.650973e-02 1.056176e-03 - 1.290000e+00 -4.696498e-01 -9.726371e-02 1.056039e-03 - 1.300000e+00 -4.978397e-01 -9.801769e-02 1.050938e-03 - 1.310000e+00 -5.229857e-01 -9.877167e-02 1.041281e-03 - 1.320000e+00 -5.446091e-01 -9.952565e-02 1.027771e-03 - 1.330000e+00 -5.622941e-01 -1.002796e-01 1.011383e-03 - 1.340000e+00 -5.756964e-01 -1.010336e-01 9.933160e-04 - 1.350000e+00 -5.845485e-01 -1.017876e-01 9.749326e-04 - 1.360000e+00 -5.886653e-01 -1.025416e-01 9.576741e-04 - 1.370000e+00 -5.879472e-01 -1.032956e-01 9.429466e-04 - 1.380000e+00 -5.823820e-01 -1.040495e-01 9.319878e-04 - 1.390000e+00 -5.720458e-01 -1.048035e-01 9.257305e-04 - 1.400000e+00 -5.571013e-01 -1.055575e-01 9.246861e-04 - 1.410000e+00 -5.377952e-01 -1.063115e-01 9.288781e-04 - 1.420000e+00 -5.144544e-01 -1.070655e-01 9.378432e-04 - 1.430000e+00 -4.874799e-01 -1.078195e-01 9.507007e-04 - 1.440000e+00 -4.573406e-01 -1.085734e-01 9.662705e-04 - 1.450000e+00 -4.245643e-01 -1.093274e-01 9.832124e-04 - 1.460000e+00 -3.897297e-01 -1.100814e-01 1.000159e-03 - 1.470000e+00 -3.534554e-01 -1.108354e-01 1.015826e-03 - 1.480000e+00 -3.163898e-01 -1.115894e-01 1.029098e-03 - 1.490000e+00 -2.791996e-01 -1.123434e-01 1.039083e-03 - 1.500000e+00 -2.425583e-01 -1.130973e-01 1.045148e-03 - 1.510000e+00 -2.071345e-01 -1.138513e-01 1.046941e-03 - 1.520000e+00 -1.735800e-01 -1.146053e-01 1.044394e-03 - 1.530000e+00 -1.425189e-01 -1.153593e-01 1.037724e-03 - 1.540000e+00 -1.145362e-01 -1.161133e-01 1.027421e-03 - 1.550000e+00 -9.016785e-02 -1.168672e-01 1.014225e-03 - 1.560000e+00 -6.989107e-02 -1.176212e-01 9.990916e-04 - 1.570000e+00 -5.411617e-02 -1.183752e-01 9.831472e-04 - 1.580000e+00 -4.317911e-02 -1.191292e-01 9.676160e-04 - 1.590000e+00 -3.733554e-02 -1.198832e-01 9.537330e-04 - 1.600000e+00 -3.675611e-02 -1.206372e-01 9.426375e-04 - 1.610000e+00 -4.152337e-02 -1.213911e-01 9.352584e-04 - 1.620000e+00 -5.163005e-02 -1.221451e-01 9.322096e-04 - 1.630000e+00 -6.697898e-02 -1.228991e-01 9.337151e-04 - 1.640000e+00 -8.738456e-02 -1.236531e-01 9.395824e-04 - 1.650000e+00 -1.125757e-01 -1.244071e-01 9.492320e-04 - 1.660000e+00 -1.422004e-01 -1.251610e-01 9.617739e-04 - 1.670000e+00 -1.758316e-01 -1.259150e-01 9.761141e-04 - 1.680000e+00 -2.129741e-01 -1.266690e-01 9.910695e-04 - 1.690000e+00 -2.530735e-01 -1.274230e-01 1.005473e-03 - 1.700000e+00 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9.912054e-04 - 4.481000e+01 3.356253e-03 -3.378594e+00 9.911021e-04 - 4.482000e+01 3.295487e-03 -3.379348e+00 9.908428e-04 - 4.483000e+01 3.150305e-03 -3.380102e+00 9.904478e-04 - 4.484000e+01 2.920828e-03 -3.380856e+00 9.899477e-04 - 4.485000e+01 2.608421e-03 -3.381610e+00 9.893815e-04 - 4.486000e+01 2.215659e-03 -3.382364e+00 9.887932e-04 - 4.487000e+01 1.746280e-03 -3.383118e+00 9.882287e-04 - 4.488000e+01 1.205125e-03 -3.383872e+00 9.877321e-04 - 4.489000e+01 5.980544e-04 -3.384626e+00 9.873422e-04 - 4.490000e+01 -6.814504e-05 -3.385380e+00 9.870895e-04 - 4.491000e+01 -7.858640e-04 -3.386134e+00 9.869939e-04 - 4.492000e+01 -1.546788e-03 -3.386888e+00 9.870626e-04 - 4.493000e+01 -2.342021e-03 -3.387642e+00 9.872903e-04 - 4.494000e+01 -3.162218e-03 -3.388396e+00 9.876590e-04 - 4.495000e+01 -3.997716e-03 -3.389150e+00 9.881399e-04 - 4.496000e+01 -4.838676e-03 -3.389904e+00 9.886953e-04 - 4.497000e+01 -5.675215e-03 -3.390658e+00 9.892817e-04 - 4.498000e+01 -6.497545e-03 -3.391412e+00 9.898534e-04 - 4.499000e+01 -7.296100e-03 -3.392166e+00 9.903660e-04 diff --git a/doc/tutorial/CdSe-bulk.gr b/doc/tutorial/CdSe-bulk.gr deleted file mode 100644 index da26cf1d..00000000 --- a/doc/tutorial/CdSe-bulk.gr +++ /dev/null @@ -1,4635 +0,0 @@ -History written: Mon May 10 09:51:01 2004 -Produced by masadeh -####### Get_XPDF ####### - -##### General_Setting -title=X-ray PDF -workingdirectory=/u24/masadeh/research/projects/MUCAT0504/projects/cdse_nano/pdfgetx -sourcedir=/u24/local/pdfgetx2/ -logfile=.pdfgetx2.log -quiet=0 debug=0 autosave_isa=1 savefilenamebase=CdSebulk_1-7_nor -iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr - -##### DataFileFormat -datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) -num_skiplines=3 comment_id=# delimiter= -### SPEC Format scan_id=#S scan_delimiter= -columnname_id=#L columnname_delimiter= -data_id= data_delimiter= -### CHI Format -### nxm column Format -### End of file format - -##### Data&Background -samfile=CdSebulk_1-7_nor.chi num_sams=1 -sambkgfile=EK_20050415+16_avg_500sec_1-4_nor.chi num_sambkgs=1 -confile= num_cons=1 -conbkgfile= num_conbkgs=1 -det# used xcol detcol deterrcol xmin xmax add_det mul_det add_bkg mul_bkg add_con mul_con add_conbkg mul_conbkg - 0 1 0 1 3 0.700000 38.2000 0.00000 1.40000 0.00000 1.00000 0.00000 1.00000 0.00000 1.00000 - -##### Experiment_Setup -title=PDF analysis -user=me -facility=In house -temperature=300.000 containermut=0.000500000 filtermut=0.0200000 -## X-Ray radiationtype=3 - (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) -lambda=0.142479 energy=87.0198 polartype=2 polardegree=0.960000 -## MonoChromator crystaltype=0 (0:Perfect, 1:Mosaic, 2:None) -position=0 (0:Primary beam, 1:Diffracted beam) -dspacetype=0 (0:Si{111}, 1:Ge{111}, 2:Customize) dspacing=3.13200 - -##### Sample_Setup information num_atoms=2 -#L symbol valence fractions z user_f1 user_f2 user_macoef - Cd 0.00 1.000000 48 0.000000 0.000000 0.001000 - Se 0.00 1.000000 34 0.000000 0.000000 0.001000 -geometry=2 mut=0.20000000 numberdensity=0.0280000 -thickness=1.00000 packingFraction=0.500000 theory_mut=0.364431 - -##### GetIQ_Setup -xformat=1 -smoothcorr_isa=0 selfnormalize_isa=0 -#L par_name sample sample_bkg container container_bkg -smooth_degree 2 2 2 2 -smooth_width 6 6 6 6 -selfnormalize 0 0 0 0 -filtercorr_isa=0 samfiltercorr_isa=0 sambkgfiltercorr_isa=0 -confiltercorr_isa=0 conbkgfiltercorr_isa=0 -scatveffcorr_isa=1 samconveffcorr_isa=0 sambkgveffcorr_isa=1 -conbkgveffcorr_isa=0 -nonegative_isa=1 negativevalue=-1.00000 - -##### Calibration_Data -## Detection efficiency energy dependence detedepxaxis=0 -detedepfunctype=0 detedep_elastic=1.00000 detedep_fluores=1.80000 -detedep_quadra=0.00000 detedep_spline=0.00000 detedep_file= -## Detector transmission energy dependence dettcoefxaxis=0 -dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 -dettcoef_quadra=0.00000 dettcoef_spline=0.00000 dettcoef_file= - -##### IQ_Simulation -### Elastic used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Compton used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Fluores used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 - -##### Correction_Setup corrmethod=0 -oblincident_isa=1 dettranscoef=0.980000 samfluore_isa=1 -samfluoretype=0 samfluorescale=3197.7751 -multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 -highqscale_isa=1 highqratio=0.600000 scaleconst=0.011862329 -scaleconst_theory=0.011862329 -comptonscat_isa=1 rulandwin_isa=0 rulandintewidth=0.01000000 -comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 -detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) -detefficiency_a=0.11204234 detefficiency_b=-0.021263880 -lauediffuse_isa=1 -weight_isa=1 weighttype=0 (0: ^2, 1: , 2: Data Smoothed) -weightsmoothrmin=3.00000 weightsmoothwidth=100 weightsmoothcycles=600 -editsq_isa=0 editsqtype=0 add_sq=0.00000 mul_sq=1.00000 -editsqsmoothrmin=3.00000 editsqsmoothwidth=100 editsqsmoothcycles=600 -smoothdata_isa=0 smoothfunctype=0 smoothqmin=12.0000 smoothboxwidth=9 -interpolateqmin_isa=0 qmininterpolationtype=0 -dampfq_isa=0 dampfqtype=0 dampfqwidth=23.0000 - -##### SqGr_Optimization Setup -ftmethod=0 -## S(q) qmin=0.600000 qmax=14.000000 qgrid=0.000000 -## G(r) rmin=0.000000 rmax=45.000000 rgrid=0.010000 -## SqOptimization sqoptfunction=1 -optqmin=20.0000 optqmax=40.0000 optqgrid=0.00000 -optrmin=0.00000 optrmax=2.20000 optrgrid=0.0200000 -maxiter=20 relstep=0.00000 weighttype=0 weightfunc=0 -fitbkgmult_isa=0 fitsampmut_isa=0 fitpolariz_isa=0 -fitoblique_isa=0 fitfluores_isa=1 -fitrulandw_isa=0 fitenergya_isa=1 fitenergyb_isa=1 -fitsimurulandw_isa=1 fitDetEdepfluores_isa=0 fitDetEdepquadra_isa=0 -fitDetEdepspline_isa=0 fitDetTCoefElastic_isa=0 fitDetTCoefFluores_isa=0 -fitDetTcoefquadra_isa=0 fitDetTcoefspline_isa=0 - -##### Save&Plot Settings -datatype=GrData iqcorrtype=Int iqsimutype=SimuIq -sqcorrtype=Oblin sqtofqtype=FqData -gropttype=OptFq miscdatatype=AtomASF -##### start data -#F CdSebulk_1-7_nor.gr -#D Fri Apr 28 17:42:50 2006 -#C -#S 1 G(r) -#D -#L r(A) G(r) d_r d_Gr - 1.000000e-02 -2.245998e-01 -3.518584e-03 1.570326e-05 - 2.000000e-02 -4.470770e-01 -7.037168e-03 3.118709e-05 - 3.000000e-02 -6.653345e-01 -1.055575e-02 4.623592e-05 - 4.000000e-02 -8.773267e-01 -1.407434e-02 6.064186e-05 - 5.000000e-02 -1.081083e+00 -1.759292e-02 7.420841e-05 - 6.000000e-02 -1.274734e+00 -2.111150e-02 8.675400e-05 - 7.000000e-02 -1.456529e+00 -2.463009e-02 9.811530e-05 - 8.000000e-02 -1.624862e+00 -2.814867e-02 1.081503e-04 - 9.000000e-02 -1.778286e+00 -3.166725e-02 1.167413e-04 - 1.000000e-01 -1.915531e+00 -3.518584e-02 1.237971e-04 - 1.100000e-01 -2.035518e+00 -3.870442e-02 1.292556e-04 - 1.200000e-01 -2.137370e+00 -4.222301e-02 1.330855e-04 - 1.300000e-01 -2.220419e+00 -4.574159e-02 1.352882e-04 - 1.400000e-01 -2.284216e+00 -4.926017e-02 1.358995e-04 - 1.500000e-01 -2.328526e+00 -5.277876e-02 1.349910e-04 - 1.600000e-01 -2.353336e+00 -5.629734e-02 1.326721e-04 - 1.700000e-01 -2.358846e+00 -5.981592e-02 1.290917e-04 - 1.800000e-01 -2.345466e+00 -6.333451e-02 1.244411e-04 - 1.900000e-01 -2.313806e+00 -6.685309e-02 1.189570e-04 - 2.000000e-01 -2.264666e+00 -7.037168e-02 1.129248e-04 - 2.100000e-01 -2.199021e+00 -7.389026e-02 1.066817e-04 - 2.200000e-01 -2.118005e+00 -7.740884e-02 1.006146e-04 - 2.300000e-01 -2.022897e+00 -8.092743e-02 9.514965e-05 - 2.400000e-01 -1.915096e+00 -8.444601e-02 9.072176e-05 - 2.500000e-01 -1.796108e+00 -8.796460e-02 8.771852e-05 - 2.600000e-01 -1.667517e+00 -9.148318e-02 8.640306e-05 - 2.700000e-01 -1.530970e+00 -9.500176e-02 8.684459e-05 - 2.800000e-01 -1.388147e+00 -9.852035e-02 8.889656e-05 - 2.900000e-01 -1.240748e+00 -1.020389e-01 9.223891e-05 - 3.000000e-01 -1.090463e+00 -1.055575e-01 9.645908e-05 - 3.100000e-01 -9.389551e-01 -1.090761e-01 1.011303e-04 - 3.200000e-01 -7.878386e-01 -1.125947e-01 1.058635e-04 - 3.300000e-01 -6.386607e-01 -1.161133e-01 1.103311e-04 - 3.400000e-01 -4.928835e-01 -1.196318e-01 1.142737e-04 - 3.500000e-01 -3.518680e-01 -1.231504e-01 1.174977e-04 - 3.600000e-01 -2.168606e-01 -1.266690e-01 1.198701e-04 - 3.700000e-01 -8.898061e-02 -1.301876e-01 1.213129e-04 - 3.800000e-01 3.078914e-02 -1.337062e-01 1.217994e-04 - 3.900000e-01 1.416098e-01 -1.372248e-01 1.213499e-04 - 4.000000e-01 2.427920e-01 -1.407434e-01 1.200296e-04 - 4.100000e-01 3.337980e-01 -1.442619e-01 1.179458e-04 - 4.200000e-01 4.142431e-01 -1.477805e-01 1.152459e-04 - 4.300000e-01 4.838931e-01 -1.512991e-01 1.121142e-04 - 4.400000e-01 5.426613e-01 -1.548177e-01 1.087671e-04 - 4.500000e-01 5.906019e-01 -1.583363e-01 1.054447e-04 - 4.600000e-01 6.279026e-01 -1.618549e-01 1.023976e-04 - 4.700000e-01 6.548755e-01 -1.653734e-01 9.986702e-05 - 4.800000e-01 6.719457e-01 -1.688920e-01 9.805985e-05 - 4.900000e-01 6.796397e-01 -1.724106e-01 9.712052e-05 - 5.000000e-01 6.785721e-01 -1.759292e-01 9.710877e-05 - 5.100000e-01 6.694317e-01 -1.794478e-01 9.799011e-05 - 5.200000e-01 6.529673e-01 -1.829664e-01 9.964360e-05 - 5.300000e-01 6.299730e-01 -1.864849e-01 1.018838e-04 - 5.400000e-01 6.012735e-01 -1.900035e-01 1.044897e-04 - 5.500000e-01 5.677101e-01 -1.935221e-01 1.072321e-04 - 5.600000e-01 5.301263e-01 -1.970407e-01 1.098950e-04 - 5.700000e-01 4.893548e-01 -2.005593e-01 1.122895e-04 - 5.800000e-01 4.462051e-01 -2.040779e-01 1.142623e-04 - 5.900000e-01 4.014525e-01 -2.075964e-01 1.156991e-04 - 6.000000e-01 3.558273e-01 -2.111150e-01 1.165258e-04 - 6.100000e-01 3.100066e-01 -2.146336e-01 1.167084e-04 - 6.200000e-01 2.646068e-01 -2.181522e-01 1.162519e-04 - 6.300000e-01 2.201772e-01 -2.216708e-01 1.151986e-04 - 6.400000e-01 1.771965e-01 -2.251894e-01 1.136260e-04 - 6.500000e-01 1.360691e-01 -2.287079e-01 1.116441e-04 - 6.600000e-01 9.712398e-02 -2.322265e-01 1.093911e-04 - 6.700000e-01 6.061509e-02 -2.357451e-01 1.070269e-04 - 6.800000e-01 2.672246e-02 -2.392637e-01 1.047254e-04 - 6.900000e-01 -4.444891e-03 -2.427823e-01 1.026616e-04 - 7.000000e-01 -3.284503e-02 -2.463009e-01 1.009970e-04 - 7.100000e-01 -5.849810e-02 -2.498194e-01 9.986295e-05 - 7.200000e-01 -8.148048e-02 -2.533380e-01 9.934441e-05 - 7.300000e-01 -1.019181e-01 -2.568566e-01 9.946903e-05 - 7.400000e-01 -1.199794e-01 -2.603752e-01 1.002037e-04 - 7.500000e-01 -1.358674e-01 -2.638938e-01 1.014605e-04 - 7.600000e-01 -1.498125e-01 -2.674124e-01 1.031095e-04 - 7.700000e-01 -1.620639e-01 -2.709310e-01 1.049962e-04 - 7.800000e-01 -1.728824e-01 -2.744495e-01 1.069580e-04 - 7.900000e-01 -1.825327e-01 -2.779681e-01 1.088389e-04 - 8.000000e-01 -1.912763e-01 -2.814867e-01 1.105002e-04 - 8.100000e-01 -1.993651e-01 -2.850053e-01 1.118277e-04 - 8.200000e-01 -2.070354e-01 -2.885239e-01 1.127364e-04 - 8.300000e-01 -2.145029e-01 -2.920425e-01 1.131723e-04 - 8.400000e-01 -2.219586e-01 -2.955610e-01 1.131137e-04 - 8.500000e-01 -2.295648e-01 -2.990796e-01 1.125705e-04 - 8.600000e-01 -2.374534e-01 -3.025982e-01 1.115836e-04 - 8.700000e-01 -2.457240e-01 -3.061168e-01 1.102224e-04 - 8.800000e-01 -2.544430e-01 -3.096354e-01 1.085820e-04 - 8.900000e-01 -2.636446e-01 -3.131540e-01 1.067787e-04 - 9.000000e-01 -2.733313e-01 -3.166725e-01 1.049438e-04 - 9.100000e-01 -2.834764e-01 -3.201911e-01 1.032150e-04 - 9.200000e-01 -2.940261e-01 -3.237097e-01 1.017260e-04 - 9.300000e-01 -3.049032e-01 -3.272283e-01 1.005944e-04 - 9.400000e-01 -3.160107e-01 -3.307469e-01 9.990910e-05 - 9.500000e-01 -3.272361e-01 -3.342655e-01 9.972051e-05 - 9.600000e-01 -3.384554e-01 -3.377840e-01 1.000341e-04 - 9.700000e-01 -3.495385e-01 -3.413026e-01 1.008106e-04 - 9.800000e-01 -3.603532e-01 -3.448212e-01 1.019711e-04 - 9.900000e-01 -3.707698e-01 -3.483398e-01 1.034080e-04 - 1.000000e-00 -3.806659e-01 -3.518584e-01 1.049968e-04 - 1.010000e+00 -3.899298e-01 -3.553770e-01 1.066087e-04 - 1.020000e+00 -3.984648e-01 -3.588955e-01 1.081206e-04 - 1.030000e+00 -4.061915e-01 -3.624141e-01 1.094239e-04 - 1.040000e+00 -4.130514e-01 -3.659327e-01 1.104301e-04 - 1.050000e+00 -4.190077e-01 -3.694513e-01 1.110742e-04 - 1.060000e+00 -4.240474e-01 -3.729699e-01 1.113173e-04 - 1.070000e+00 -4.281817e-01 -3.764885e-01 1.111469e-04 - 1.080000e+00 -4.314455e-01 -3.800071e-01 1.105772e-04 - 1.090000e+00 -4.338970e-01 -3.835256e-01 1.096475e-04 - 1.100000e+00 -4.356162e-01 -3.870442e-01 1.084208e-04 - 1.110000e+00 -4.367024e-01 -3.905628e-01 1.069802e-04 - 1.120000e+00 -4.372722e-01 -3.940814e-01 1.054249e-04 - 1.130000e+00 -4.374558e-01 -3.976000e-01 1.038644e-04 - 1.140000e+00 -4.373938e-01 -4.011186e-01 1.024110e-04 - 1.150000e+00 -4.372332e-01 -4.046371e-01 1.011715e-04 - 1.160000e+00 -4.371235e-01 -4.081557e-01 1.002375e-04 - 1.170000e+00 -4.372124e-01 -4.116743e-01 9.967672e-05 - 1.180000e+00 -4.376417e-01 -4.151929e-01 9.952570e-05 - 1.190000e+00 -4.385432e-01 -4.187115e-01 9.978632e-05 - 1.200000e+00 -4.400349e-01 -4.222301e-01 1.004263e-04 - 1.210000e+00 -4.422176e-01 -4.257486e-01 1.013837e-04 - 1.220000e+00 -4.451717e-01 -4.292672e-01 1.025751e-04 - 1.230000e+00 -4.489544e-01 -4.327858e-01 1.039044e-04 - 1.240000e+00 -4.535980e-01 -4.363044e-01 1.052724e-04 - 1.250000e+00 -4.591083e-01 -4.398230e-01 1.065852e-04 - 1.260000e+00 -4.654637e-01 -4.433416e-01 1.077602e-04 - 1.270000e+00 -4.726153e-01 -4.468601e-01 1.087317e-04 - 1.280000e+00 -4.804876e-01 -4.503787e-01 1.094532e-04 - 1.290000e+00 -4.889796e-01 -4.538973e-01 1.098992e-04 - 1.300000e+00 -4.979671e-01 -4.574159e-01 1.100656e-04 - 1.310000e+00 -5.073052e-01 -4.609345e-01 1.099691e-04 - 1.320000e+00 -5.168314e-01 -4.644531e-01 1.096446e-04 - 1.330000e+00 -5.263699e-01 -4.679716e-01 1.091436e-04 - 1.340000e+00 -5.357352e-01 -4.714902e-01 1.085291e-04 - 1.350000e+00 -5.447372e-01 -4.750088e-01 1.078722e-04 - 1.360000e+00 -5.531856e-01 -4.785274e-01 1.072456e-04 - 1.370000e+00 -5.608951e-01 -4.820460e-01 1.067178e-04 - 1.380000e+00 -5.676902e-01 -4.855646e-01 1.063472e-04 - 1.390000e+00 -5.734102e-01 -4.890831e-01 1.061764e-04 - 1.400000e+00 -5.779140e-01 -4.926017e-01 1.062282e-04 - 1.410000e+00 -5.810839e-01 -4.961203e-01 1.065035e-04 - 1.420000e+00 -5.828300e-01 -4.996389e-01 1.069814e-04 - 1.430000e+00 -5.830936e-01 -5.031575e-01 1.076215e-04 - 1.440000e+00 -5.818492e-01 -5.066761e-01 1.083688e-04 - 1.450000e+00 -5.791075e-01 -5.101947e-01 1.091585e-04 - 1.460000e+00 -5.749159e-01 -5.137132e-01 1.099227e-04 - 1.470000e+00 -5.693592e-01 -5.172318e-01 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-1.286095e-02 -1.580900e+01 1.064392e-04 - 4.494000e+01 -1.687137e-02 -1.581252e+01 1.064665e-04 - 4.495000e+01 -2.133988e-02 -1.581603e+01 1.064993e-04 - 4.496000e+01 -2.618406e-02 -1.581955e+01 1.065348e-04 - 4.497000e+01 -3.131828e-02 -1.582307e+01 1.065703e-04 - 4.498000e+01 -3.665495e-02 -1.582659e+01 1.066029e-04 - 4.499000e+01 -4.210572e-02 -1.583011e+01 1.066300e-04 - 4.500000e+01 -4.758265e-02 -1.583363e+01 1.066494e-04 diff --git a/doc/tutorial/CdSe-wurtzite.stru b/doc/tutorial/CdSe-wurtzite.stru deleted file mode 100644 index 074b53a7..00000000 --- a/doc/tutorial/CdSe-wurtzite.stru +++ /dev/null @@ -1,33 +0,0 @@ -title Cell structure file of CdSe #186 -format pdffit -scale 1.000000 -sharp 0.000000, 0.000000, 1.000000, 0.000000 -spcgr P63mc -cell 4.300000, 4.300000, 7.010000, 90.000000, 90.000000, 120.000000 -dcell 0.000493, 0.000493, 0.001368, 0.000000, 0.000000, 0.000000 -ncell 1, 1, 1, 4 -atoms -CD 0.33340001 0.66670001 0.00000000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.01400000 0.01400000 0.01400000 - 0.00011127 0.00011127 0.00019575 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -CD 0.66659999 0.33329999 0.50000000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.01400000 0.01400000 0.01400000 - 0.00011127 0.00011127 0.00019575 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -SE 0.33340001 0.66670001 0.37500000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.01500000 0.01500000 0.01500000 - 0.00022268 0.00022268 0.00071372 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -SE 0.66659999 0.33329999 0.87500000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.01500000 0.01500000 0.01500000 - 0.00022268 0.00022268 0.00071372 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 diff --git a/doc/tutorial/Ni-neutron.gr b/doc/tutorial/Ni-neutron.gr deleted file mode 100644 index c23a3354..00000000 --- a/doc/tutorial/Ni-neutron.gr +++ /dev/null @@ -1,2054 +0,0 @@ -History written: Mon Apr 30 17:19:28 2007 -produced by bozin -##### Run Information runCorrection=T -prep=gsas machine=gppd -run=32423 background= -smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 -in beam: radius=0.454 height=4.392 -temp=300 runTitle=Ni in CCR with Heat Shields 0of1 - -##### Vanadium runCorrection=T -run=32385 background=32387 -smooth=2 smoothParam=32 32 0 vanKillThresh=-1.0 vBackKillThresh=-1.0 -in beam: radius=0.55625 height=5.1 - -##### Container runCorrection=T -run=32407 background= -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=1 NormLaue=0.00000 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - Ni 1.0000 58.693 13.3000 5.2000 4.49000 -density=2.934 effDensity=3.2444 - -##### Banks=6 deltaQ=0.02 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 145.0 2.59 37.00 - 2 125.0 2.42 34.41 - 3 107.0 2.24 31.19 - 4 90.0 1.98 27.43 - 5 53.0 1.37 17.31 - 6 30.0 0.95 10.04 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=0.95 Qmax=27.00 startDampQ=27.00 QAveMin=0.6 -dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 -## Blend numBanks=6 banks=1,2,3,4,5,6 -soqCorrFile= -## Soqd minProcOut=0 -samPlazcek=0 vanPlazcek=0 smoothData=0 modifyData=1 -## Corps minProcOut=0 numBanksMiss=0 - -##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa -instParamFile=GPPD2006_2.prm -numBanksAdd=0 -numBanksMult=0 -##### start data -#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit -#S 1 - PDF from PDFgetN -#P0 3.63025 7.56024 0.15089 0.23482 1.50 0.0744 -#L r G(r) dr dG(r) - 0.010 1.240 0.0 0.6764 - 0.020 2.445 0.0 1.3138 - 0.030 3.581 0.0 1.8755 - 0.040 4.614 0.0 2.3300 - 0.050 5.519 0.0 2.6525 - 0.060 6.270 0.0 2.8270 - 0.070 6.851 0.0 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12.010 0.932 0.0 2.0591 - 12.020 0.225 0.0 2.0575 - 12.030 -0.541 0.0 2.0593 - 12.040 -1.344 0.0 2.0642 - 12.050 -2.159 0.0 2.0710 - 12.060 -2.966 0.0 2.0779 - 12.070 -3.745 0.0 2.0831 - 12.080 -4.480 0.0 2.0852 - 12.090 -5.158 0.0 2.0836 - 12.100 -5.772 0.0 2.0787 - 12.110 -6.318 0.0 2.0718 - 12.120 -6.796 0.0 2.0647 - 12.130 -7.210 0.0 2.0594 - 12.140 -7.564 0.0 2.0573 - 12.150 -7.868 0.0 2.0589 - 12.160 -8.130 0.0 2.0639 - 12.170 -8.357 0.0 2.0708 - 12.180 -8.555 0.0 2.0777 - 12.190 -8.729 0.0 2.0824 - 12.200 -8.879 0.0 2.0838 - 12.210 -9.002 0.0 2.0812 - 12.220 -9.092 0.0 2.0752 - 12.230 -9.137 0.0 2.0674 - 12.240 -9.125 0.0 2.0597 - 12.250 -9.038 0.0 2.0543 - 12.260 -8.859 0.0 2.0527 - 12.270 -8.571 0.0 2.0555 - 12.280 -8.156 0.0 2.0619 - 12.290 -7.600 0.0 2.0705 - 12.300 -6.891 0.0 2.0790 - 12.310 -6.025 0.0 2.0854 - 12.320 -5.001 0.0 2.0881 - 12.330 -3.825 0.0 2.0865 - 12.340 -2.511 0.0 2.0812 - 12.350 -1.080 0.0 2.0735 - 12.360 0.441 0.0 2.0655 - 12.370 2.021 0.0 2.0593 - 12.380 3.622 0.0 2.0564 - 12.390 5.203 0.0 2.0574 - 12.400 6.723 0.0 2.0618 - 12.410 8.142 0.0 2.0682 - 12.420 9.418 0.0 2.0749 - 12.430 10.518 0.0 2.0799 - 12.440 11.411 0.0 2.0819 - 12.450 12.074 0.0 2.0805 - 12.460 12.491 0.0 2.0763 - 12.470 12.655 0.0 2.0705 - 12.480 12.569 0.0 2.0650 - 12.490 12.241 0.0 2.0613 - 12.500 11.691 0.0 2.0606 - 12.510 10.943 0.0 2.0630 - 12.520 10.027 0.0 2.0679 - 12.530 8.977 0.0 2.0738 - 12.540 7.832 0.0 2.0790 - 12.550 6.626 0.0 2.0819 - 12.560 5.399 0.0 2.0816 - 12.570 4.182 0.0 2.0780 - 12.580 3.007 0.0 2.0721 - 12.590 1.898 0.0 2.0653 - 12.600 0.875 0.0 2.0595 - 12.610 -0.049 0.0 2.0561 - 12.620 -0.866 0.0 2.0561 - 12.630 -1.573 0.0 2.0596 - 12.640 -2.173 0.0 2.0655 - 12.650 -2.671 0.0 2.0724 - 12.660 -3.077 0.0 2.0785 - 12.670 -3.401 0.0 2.0823 - 12.680 -3.651 0.0 2.0831 - 12.690 -3.838 0.0 2.0809 - 12.700 -3.968 0.0 2.0764 - 12.710 -4.046 0.0 2.0710 - 12.720 -4.071 0.0 2.0662 - 12.730 -4.042 0.0 2.0633 - 12.740 -3.953 0.0 2.0629 - 12.750 -3.794 0.0 2.0650 - 12.760 -3.555 0.0 2.0686 - 12.770 -3.224 0.0 2.0726 - 12.780 -2.790 0.0 2.0756 - 12.790 -2.242 0.0 2.0768 - 12.800 -1.572 0.0 2.0756 - 12.810 -0.776 0.0 2.0726 - 12.820 0.146 0.0 2.0686 - 12.830 1.186 0.0 2.0650 - 12.840 2.335 0.0 2.0629 - 12.850 3.575 0.0 2.0631 - 12.860 4.883 0.0 2.0656 - 12.870 6.230 0.0 2.0698 - 12.880 7.587 0.0 2.0745 - 12.890 8.918 0.0 2.0783 - 12.900 10.187 0.0 2.0800 - 12.910 11.362 0.0 2.0791 - 12.920 12.407 0.0 2.0757 - 12.930 13.294 0.0 2.0705 - 12.940 13.999 0.0 2.0650 - 12.950 14.502 0.0 2.0606 - 12.960 14.793 0.0 2.0586 - 12.970 14.868 0.0 2.0596 - 12.980 14.732 0.0 2.0635 - 12.990 14.395 0.0 2.0692 - 13.000 13.876 0.0 2.0753 - 13.010 13.200 0.0 2.0803 - 13.020 12.397 0.0 2.0828 - 13.030 11.497 0.0 2.0824 - 13.040 10.537 0.0 2.0790 - 13.050 9.550 0.0 2.0737 - 13.060 8.568 0.0 2.0678 - 13.070 7.622 0.0 2.0628 - 13.080 6.737 0.0 2.0601 - 13.090 5.931 0.0 2.0601 - 13.100 5.221 0.0 2.0628 - 13.110 4.611 0.0 2.0673 - 13.120 4.104 0.0 2.0723 - 13.130 3.695 0.0 2.0763 - 13.140 3.371 0.0 2.0784 - 13.150 3.119 0.0 2.0780 - 13.160 2.921 0.0 2.0754 - 13.170 2.754 0.0 2.0714 - 13.180 2.599 0.0 2.0672 - 13.190 2.435 0.0 2.0641 - 13.200 2.243 0.0 2.0631 - 13.210 2.007 0.0 2.0644 - 13.220 1.715 0.0 2.0676 - 13.230 1.360 0.0 2.0719 - 13.240 0.939 0.0 2.0759 - 13.250 0.453 0.0 2.0786 - 13.260 -0.090 0.0 2.0792 - 13.270 -0.682 0.0 2.0773 - 13.280 -1.308 0.0 2.0736 - 13.290 -1.953 0.0 2.0689 - 13.300 -2.600 0.0 2.0646 - 13.310 -3.232 0.0 2.0616 - 13.320 -3.834 0.0 2.0608 - 13.330 -4.389 0.0 2.0623 - 13.340 -4.888 0.0 2.0658 - 13.350 -5.320 0.0 2.0701 - 13.360 -5.683 0.0 2.0742 - 13.370 -5.974 0.0 2.0771 - 13.380 -6.197 0.0 2.0781 - 13.390 -6.358 0.0 2.0772 - 13.400 -6.469 0.0 2.0746 - 13.410 -6.541 0.0 2.0713 - 13.420 -6.590 0.0 2.0682 - 13.430 -6.631 0.0 2.0661 - 13.440 -6.679 0.0 2.0655 - 13.450 -6.751 0.0 2.0664 - 13.460 -6.860 0.0 2.0683 - 13.470 -7.018 0.0 2.0706 - 13.480 -7.232 0.0 2.0725 - 13.490 -7.509 0.0 2.0733 - 13.500 -7.851 0.0 2.0730 - 13.510 -8.256 0.0 2.0715 - 13.520 -8.719 0.0 2.0695 - 13.530 -9.230 0.0 2.0677 - 13.540 -9.779 0.0 2.0668 - 13.550 -10.351 0.0 2.0672 - 13.560 -10.930 0.0 2.0688 - 13.570 -11.499 0.0 2.0712 - 13.580 -12.037 0.0 2.0739 - 13.590 -12.529 0.0 2.0759 - 13.600 -12.953 0.0 2.0768 - 13.610 -13.295 0.0 2.0762 - 13.620 -13.537 0.0 2.0742 - 13.630 -13.666 0.0 2.0714 - 13.640 -13.669 0.0 2.0683 - 13.650 -13.539 0.0 2.0660 - 13.660 -13.268 0.0 2.0648 - 13.670 -12.853 0.0 2.0651 - 13.680 -12.293 0.0 2.0667 - 13.690 -11.589 0.0 2.0690 - 13.700 -10.748 0.0 2.0714 - 13.710 -9.776 0.0 2.0731 - 13.720 -8.685 0.0 2.0738 - 13.730 -7.487 0.0 2.0732 - 13.740 -6.198 0.0 2.0717 - 13.750 -4.835 0.0 2.0698 - 13.760 -3.416 0.0 2.0682 - 13.770 -1.965 0.0 2.0674 - 13.780 -0.501 0.0 2.0678 - 13.790 0.950 0.0 2.0692 - 13.800 2.367 0.0 2.0711 - 13.810 3.724 0.0 2.0729 - 13.820 5.000 0.0 2.0740 - 13.830 6.170 0.0 2.0740 - 13.840 7.215 0.0 2.0727 - 13.850 8.114 0.0 2.0705 - 13.860 8.851 0.0 2.0680 - 13.870 9.412 0.0 2.0659 - 13.880 9.785 0.0 2.0651 - 13.890 9.962 0.0 2.0658 - 13.900 9.941 0.0 2.0680 - 13.910 9.722 0.0 2.0712 - 13.920 9.308 0.0 2.0745 - 13.930 8.708 0.0 2.0771 - 13.940 7.934 0.0 2.0781 - 13.950 7.002 0.0 2.0773 - 13.960 5.932 0.0 2.0746 - 13.970 4.745 0.0 2.0709 - 13.980 3.468 0.0 2.0669 - 13.990 2.125 0.0 2.0638 - 14.000 0.744 0.0 2.0623 - 14.010 -0.644 0.0 2.0629 - 14.020 -2.013 0.0 2.0653 - 14.030 -3.333 0.0 2.0689 - 14.040 -4.579 0.0 2.0728 - 14.050 -5.724 0.0 2.0759 - 14.060 -6.747 0.0 2.0773 - 14.070 -7.626 0.0 2.0768 - 14.080 -8.346 0.0 2.0747 - 14.090 -8.892 0.0 2.0714 - 14.100 -9.255 0.0 2.0681 - 14.110 -9.428 0.0 2.0657 - 14.120 -9.408 0.0 2.0650 - 14.130 -9.196 0.0 2.0660 - 14.140 -8.799 0.0 2.0684 - 14.150 -8.223 0.0 2.0715 - 14.160 -7.482 0.0 2.0743 - 14.170 -6.589 0.0 2.0759 - 14.180 -5.564 0.0 2.0758 - 14.190 -4.425 0.0 2.0739 - 14.200 -3.195 0.0 2.0708 - 14.210 -1.898 0.0 2.0674 - 14.220 -0.558 0.0 2.0648 - 14.230 0.800 0.0 2.0638 - 14.240 2.150 0.0 2.0648 - 14.250 3.468 0.0 2.0676 - 14.260 4.730 0.0 2.0716 - 14.270 5.914 0.0 2.0755 - 14.280 7.001 0.0 2.0782 - 14.290 7.971 0.0 2.0788 - 14.300 8.812 0.0 2.0769 - 14.310 9.510 0.0 2.0731 - 14.320 10.059 0.0 2.0681 - 14.330 10.453 0.0 2.0633 - 14.340 10.691 0.0 2.0600 - 14.350 10.776 0.0 2.0593 - 14.360 10.714 0.0 2.0614 - 14.370 10.513 0.0 2.0659 - 14.380 10.186 0.0 2.0717 - 14.390 9.746 0.0 2.0773 - 14.400 9.209 0.0 2.0812 - 14.410 8.593 0.0 2.0824 - 14.420 7.916 0.0 2.0806 - 14.430 7.196 0.0 2.0762 - 14.440 6.451 0.0 2.0703 - 14.450 5.698 0.0 2.0647 - 14.460 4.952 0.0 2.0606 - 14.470 4.228 0.0 2.0593 - 14.480 3.539 0.0 2.0611 - 14.490 2.893 0.0 2.0656 - 14.500 2.298 0.0 2.0713 - 14.510 1.759 0.0 2.0769 - 14.520 1.280 0.0 2.0808 - 14.530 0.861 0.0 2.0818 - 14.540 0.500 0.0 2.0798 - 14.550 0.195 0.0 2.0752 - 14.560 -0.057 0.0 2.0693 - 14.570 -0.263 0.0 2.0637 - 14.580 -0.428 0.0 2.0599 - 14.590 -0.559 0.0 2.0589 - 14.600 -0.661 0.0 2.0611 - 14.610 -0.740 0.0 2.0658 - 14.620 -0.803 0.0 2.0717 - 14.630 -0.853 0.0 2.0771 - 14.640 -0.897 0.0 2.0806 - 14.650 -0.937 0.0 2.0812 - 14.660 -0.977 0.0 2.0786 - 14.670 -1.020 0.0 2.0737 - 14.680 -1.067 0.0 2.0676 - 14.690 -1.121 0.0 2.0622 - 14.700 -1.182 0.0 2.0589 - 14.710 -1.252 0.0 2.0587 - 14.720 -1.332 0.0 2.0617 - 14.730 -1.423 0.0 2.0672 - 14.740 -1.525 0.0 2.0738 - 14.750 -1.638 0.0 2.0796 - 14.760 -1.765 0.0 2.0833 - 14.770 -1.904 0.0 2.0838 - 14.780 -2.056 0.0 2.0810 - 14.790 -2.220 0.0 2.0757 - 14.800 -2.396 0.0 2.0692 - 14.810 -2.581 0.0 2.0633 - 14.820 -2.774 0.0 2.0594 - 14.830 -2.971 0.0 2.0585 - 14.840 -3.168 0.0 2.0607 - 14.850 -3.360 0.0 2.0655 - 14.860 -3.542 0.0 2.0713 - 14.870 -3.707 0.0 2.0767 - 14.880 -3.847 0.0 2.0802 - 14.890 -3.954 0.0 2.0809 - 14.900 -4.021 0.0 2.0788 - 14.910 -4.038 0.0 2.0744 - 14.920 -3.997 0.0 2.0690 - 14.930 -3.890 0.0 2.0641 - 14.940 -3.709 0.0 2.0610 - 14.950 -3.448 0.0 2.0604 - 14.960 -3.102 0.0 2.0624 - 14.970 -2.665 0.0 2.0663 - 14.980 -2.136 0.0 2.0711 - 14.990 -1.515 0.0 2.0754 - 15.000 -0.802 0.0 2.0780 - 15.010 -0.002 0.0 2.0784 - 15.020 0.880 0.0 2.0767 - 15.030 1.834 0.0 2.0733 - 15.040 2.852 0.0 2.0694 - 15.050 3.919 0.0 2.0662 - 15.060 5.021 0.0 2.0644 - 15.070 6.140 0.0 2.0646 - 15.080 7.260 0.0 2.0666 - 15.090 8.360 0.0 2.0696 - 15.100 9.419 0.0 2.0727 - 15.110 10.416 0.0 2.0750 - 15.120 11.331 0.0 2.0756 - 15.130 12.144 0.0 2.0746 - 15.140 12.835 0.0 2.0722 - 15.150 13.386 0.0 2.0692 - 15.160 13.783 0.0 2.0666 - 15.170 14.013 0.0 2.0653 - 15.180 14.066 0.0 2.0656 - 15.190 13.938 0.0 2.0677 - 15.200 13.626 0.0 2.0708 - 15.210 13.134 0.0 2.0741 - 15.220 12.467 0.0 2.0766 - 15.230 11.636 0.0 2.0774 - 15.240 10.658 0.0 2.0762 - 15.250 9.550 0.0 2.0734 - 15.260 8.335 0.0 2.0695 - 15.270 7.037 0.0 2.0658 - 15.280 5.684 0.0 2.0633 - 15.290 4.302 0.0 2.0627 - 15.300 2.921 0.0 2.0643 - 15.310 1.568 0.0 2.0677 - 15.320 0.271 0.0 2.0720 - 15.330 -0.947 0.0 2.0760 - 15.340 -2.065 0.0 2.0785 - 15.350 -3.063 0.0 2.0788 - 15.360 -3.929 0.0 2.0767 - 15.370 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-6.962 0.0 2.0666 - 15.750 -7.091 0.0 2.0636 - 15.760 -7.210 0.0 2.0625 - 15.770 -7.318 0.0 2.0636 - 15.780 -7.412 0.0 2.0665 - 15.790 -7.488 0.0 2.0704 - 15.800 -7.544 0.0 2.0742 - 15.810 -7.575 0.0 2.0768 - 15.820 -7.576 0.0 2.0776 - 15.830 -7.543 0.0 2.0762 - 15.840 -7.473 0.0 2.0731 - 15.850 -7.364 0.0 2.0691 - 15.860 -7.215 0.0 2.0652 - 15.870 -7.024 0.0 2.0624 - 15.880 -6.794 0.0 2.0614 - 15.890 -6.529 0.0 2.0626 - 15.900 -6.232 0.0 2.0654 - 15.910 -5.911 0.0 2.0693 - 15.920 -5.571 0.0 2.0731 - 15.930 -5.221 0.0 2.0761 - 15.940 -4.869 0.0 2.0777 - 15.950 -4.524 0.0 2.0775 - 15.960 -4.194 0.0 2.0759 - 15.970 -3.886 0.0 2.0735 - 15.980 -3.605 0.0 2.0711 - 15.990 -3.357 0.0 2.0692 - 16.000 -3.144 0.0 2.0683 - 16.010 -2.968 0.0 2.0684 - 16.020 -2.826 0.0 2.0692 - 16.030 -2.716 0.0 2.0703 - 16.040 -2.632 0.0 2.0711 - 16.050 -2.568 0.0 2.0712 - 16.060 -2.516 0.0 2.0706 - 16.070 -2.467 0.0 2.0693 - 16.080 -2.410 0.0 2.0680 - 16.090 -2.336 0.0 2.0671 - 16.100 -2.235 0.0 2.0671 - 16.110 -2.097 0.0 2.0682 - 16.120 -1.913 0.0 2.0701 - 16.130 -1.676 0.0 2.0724 - 16.140 -1.381 0.0 2.0745 - 16.150 -1.022 0.0 2.0756 - 16.160 -0.598 0.0 2.0754 - 16.170 -0.108 0.0 2.0738 - 16.180 0.446 0.0 2.0712 - 16.190 1.062 0.0 2.0682 - 16.200 1.733 0.0 2.0657 - 16.210 2.453 0.0 2.0644 - 16.220 3.215 0.0 2.0647 - 16.230 4.006 0.0 2.0667 - 16.240 4.817 0.0 2.0697 - 16.250 5.636 0.0 2.0731 - 16.260 6.448 0.0 2.0758 - 16.270 7.240 0.0 2.0769 - 16.280 7.999 0.0 2.0762 - 16.290 8.709 0.0 2.0736 - 16.300 9.356 0.0 2.0699 - 16.310 9.926 0.0 2.0660 - 16.320 10.405 0.0 2.0630 - 16.330 10.782 0.0 2.0619 - 16.340 11.044 0.0 2.0631 - 16.350 11.182 0.0 2.0665 - 16.360 11.189 0.0 2.0712 - 16.370 11.059 0.0 2.0760 - 16.380 10.791 0.0 2.0798 - 16.390 10.384 0.0 2.0815 - 16.400 9.843 0.0 2.0805 - 16.410 9.175 0.0 2.0771 - 16.420 8.391 0.0 2.0720 - 16.430 7.507 0.0 2.0666 - 16.440 6.539 0.0 2.0621 - 16.450 5.510 0.0 2.0597 - 16.460 4.443 0.0 2.0601 - 16.470 3.364 0.0 2.0630 - 16.480 2.300 0.0 2.0678 - 16.490 1.281 0.0 2.0730 - 16.500 0.333 0.0 2.0775 - 16.510 -0.515 0.0 2.0799 - 16.520 -1.238 0.0 2.0797 - 16.530 -1.816 0.0 2.0770 - 16.540 -2.227 0.0 2.0724 - 16.550 -2.460 0.0 2.0673 - 16.560 -2.505 0.0 2.0630 - 16.570 -2.358 0.0 2.0607 - 16.580 -2.023 0.0 2.0610 - 16.590 -1.508 0.0 2.0638 - 16.600 -0.828 0.0 2.0684 - 16.610 -0.002 0.0 2.0735 - 16.620 0.943 0.0 2.0779 - 16.630 1.977 0.0 2.0804 - 16.640 3.069 0.0 2.0804 - 16.650 4.182 0.0 2.0779 - 16.660 5.280 0.0 2.0736 - 16.670 6.325 0.0 2.0687 - 16.680 7.283 0.0 2.0644 - 16.690 8.120 0.0 2.0618 - 16.700 8.805 0.0 2.0615 - 16.710 9.313 0.0 2.0634 - 16.720 9.625 0.0 2.0669 - 16.730 9.725 0.0 2.0711 - 16.740 9.605 0.0 2.0747 - 16.750 9.263 0.0 2.0769 - 16.760 8.706 0.0 2.0770 - 16.770 7.943 0.0 2.0753 - 16.780 6.993 0.0 2.0723 - 16.790 5.878 0.0 2.0688 - 16.800 4.626 0.0 2.0660 - 16.810 3.268 0.0 2.0646 - 16.820 1.838 0.0 2.0650 - 16.830 0.372 0.0 2.0670 - 16.840 -1.093 0.0 2.0701 - 16.850 -2.520 0.0 2.0734 - 16.860 -3.877 0.0 2.0760 - 16.870 -5.129 0.0 2.0771 - 16.880 -6.247 0.0 2.0766 - 16.890 -7.208 0.0 2.0747 - 16.900 -7.990 0.0 2.0719 - 16.910 -8.578 0.0 2.0690 - 16.920 -8.963 0.0 2.0668 - 16.930 -9.140 0.0 2.0659 - 16.940 -9.111 0.0 2.0664 - 16.950 -8.883 0.0 2.0680 - 16.960 -8.469 0.0 2.0701 - 16.970 -7.885 0.0 2.0720 - 16.980 -7.153 0.0 2.0731 - 16.990 -6.298 0.0 2.0730 - 17.000 -5.347 0.0 2.0717 - 17.010 -4.330 0.0 2.0696 - 17.020 -3.279 0.0 2.0672 - 17.030 -2.224 0.0 2.0654 - 17.040 -1.196 0.0 2.0647 - 17.050 -0.224 0.0 2.0654 - 17.060 0.665 0.0 2.0672 - 17.070 1.446 0.0 2.0699 - 17.080 2.101 0.0 2.0727 - 17.090 2.612 0.0 2.0748 - 17.100 2.968 0.0 2.0758 - 17.110 3.163 0.0 2.0756 - 17.120 3.196 0.0 2.0742 - 17.130 3.070 0.0 2.0722 - 17.140 2.794 0.0 2.0702 - 17.150 2.382 0.0 2.0688 - 17.160 1.851 0.0 2.0685 - 17.170 1.223 0.0 2.0692 - 17.180 0.522 0.0 2.0706 - 17.190 -0.225 0.0 2.0724 - 17.200 -0.990 0.0 2.0737 - 17.210 -1.746 0.0 2.0742 - 17.220 -2.463 0.0 2.0735 - 17.230 -3.117 0.0 2.0717 - 17.240 -3.681 0.0 2.0693 - 17.250 -4.136 0.0 2.0670 - 17.260 -4.462 0.0 2.0652 - 17.270 -4.648 0.0 2.0647 - 17.280 -4.684 0.0 2.0655 - 17.290 -4.566 0.0 2.0675 - 17.300 -4.296 0.0 2.0702 - 17.310 -3.880 0.0 2.0728 - 17.320 -3.328 0.0 2.0746 - 17.330 -2.656 0.0 2.0752 - 17.340 -1.883 0.0 2.0744 - 17.350 -1.031 0.0 2.0724 - 17.360 -0.125 0.0 2.0699 - 17.370 0.809 0.0 2.0675 - 17.380 1.744 0.0 2.0659 - 17.390 2.653 0.0 2.0657 - 17.400 3.510 0.0 2.0668 - 17.410 4.292 0.0 2.0690 - 17.420 4.976 0.0 2.0717 - 17.430 5.544 0.0 2.0742 - 17.440 5.982 0.0 2.0757 - 17.450 6.277 0.0 2.0758 - 17.460 6.424 0.0 2.0746 - 17.470 6.419 0.0 2.0724 - 17.480 6.266 0.0 2.0697 - 17.490 5.969 0.0 2.0674 - 17.500 5.539 0.0 2.0660 - 17.510 4.988 0.0 2.0659 - 17.520 4.332 0.0 2.0672 - 17.530 3.589 0.0 2.0693 - 17.540 2.779 0.0 2.0716 - 17.550 1.921 0.0 2.0735 - 17.560 1.036 0.0 2.0745 - 17.570 0.145 0.0 2.0741 - 17.580 -0.734 0.0 2.0727 - 17.590 -1.582 0.0 2.0705 - 17.600 -2.386 0.0 2.0683 - 17.610 -3.131 0.0 2.0667 - 17.620 -3.806 0.0 2.0662 - 17.630 -4.404 0.0 2.0670 - 17.640 -4.921 0.0 2.0688 - 17.650 -5.352 0.0 2.0712 - 17.660 -5.699 0.0 2.0734 - 17.670 -5.964 0.0 2.0748 - 17.680 -6.150 0.0 2.0749 - 17.690 -6.264 0.0 2.0736 - 17.700 -6.312 0.0 2.0713 - 17.710 -6.302 0.0 2.0686 - 17.720 -6.242 0.0 2.0661 - 17.730 -6.139 0.0 2.0647 - 17.740 -6.000 0.0 2.0647 - 17.750 -5.833 0.0 2.0662 - 17.760 -5.643 0.0 2.0689 - 17.770 -5.434 0.0 2.0721 - 17.780 -5.209 0.0 2.0749 - 17.790 -4.972 0.0 2.0768 - 17.800 -4.724 0.0 2.0772 - 17.810 -4.464 0.0 2.0761 - 17.820 -4.192 0.0 2.0738 - 17.830 -3.909 0.0 2.0709 - 17.840 -3.613 0.0 2.0681 - 17.850 -3.304 0.0 2.0661 - 17.860 -2.982 0.0 2.0654 - 17.870 -2.647 0.0 2.0660 - 17.880 -2.301 0.0 2.0675 - 17.890 -1.945 0.0 2.0696 - 17.900 -1.583 0.0 2.0715 - 17.910 -1.218 0.0 2.0728 - 17.920 -0.855 0.0 2.0731 - 17.930 -0.499 0.0 2.0724 - 17.940 -0.157 0.0 2.0711 - 17.950 0.167 0.0 2.0697 - 17.960 0.466 0.0 2.0685 - 17.970 0.735 0.0 2.0681 - 17.980 0.970 0.0 2.0686 - 17.990 1.166 0.0 2.0699 - 18.000 1.322 0.0 2.0714 - 18.010 1.435 0.0 2.0728 - 18.020 1.506 0.0 2.0737 - 18.030 1.535 0.0 2.0736 - 18.040 1.525 0.0 2.0728 - 18.050 1.480 0.0 2.0712 - 18.060 1.402 0.0 2.0696 - 18.070 1.296 0.0 2.0683 - 18.080 1.168 0.0 2.0677 - 18.090 1.021 0.0 2.0680 - 18.100 0.860 0.0 2.0692 - 18.110 0.688 0.0 2.0707 - 18.120 0.509 0.0 2.0722 - 18.130 0.324 0.0 2.0730 - 18.140 0.135 0.0 2.0729 - 18.150 -0.059 0.0 2.0718 - 18.160 -0.256 0.0 2.0699 - 18.170 -0.459 0.0 2.0677 - 18.180 -0.667 0.0 2.0660 - 18.190 -0.881 0.0 2.0652 - 18.200 -1.100 0.0 2.0658 - 18.210 -1.323 0.0 2.0677 - 18.220 -1.547 0.0 2.0704 - 18.230 -1.768 0.0 2.0735 - 18.240 -1.980 0.0 2.0761 - 18.250 -2.175 0.0 2.0775 - 18.260 -2.344 0.0 2.0774 - 18.270 -2.475 0.0 2.0757 - 18.280 -2.557 0.0 2.0728 - 18.290 -2.577 0.0 2.0694 - 18.300 -2.523 0.0 2.0664 - 18.310 -2.382 0.0 2.0644 - 18.320 -2.146 0.0 2.0638 - 18.330 -1.805 0.0 2.0649 - 18.340 -1.356 0.0 2.0671 - 18.350 -0.796 0.0 2.0700 - 18.360 -0.130 0.0 2.0726 - 18.370 0.636 0.0 2.0744 - 18.380 1.488 0.0 2.0749 - 18.390 2.412 0.0 2.0740 - 18.400 3.385 0.0 2.0722 - 18.410 4.382 0.0 2.0701 - 18.420 5.376 0.0 2.0682 - 18.430 6.336 0.0 2.0671 - 18.440 7.232 0.0 2.0673 - 18.450 8.034 0.0 2.0686 - 18.460 8.710 0.0 2.0706 - 18.470 9.235 0.0 2.0727 - 18.480 9.586 0.0 2.0744 - 18.490 9.745 0.0 2.0750 - 18.500 9.700 0.0 2.0745 - 18.510 9.445 0.0 2.0728 - 18.520 8.982 0.0 2.0705 - 18.530 8.318 0.0 2.0682 - 18.540 7.468 0.0 2.0665 - 18.550 6.453 0.0 2.0659 - 18.560 5.301 0.0 2.0664 - 18.570 4.042 0.0 2.0680 - 18.580 2.712 0.0 2.0701 - 18.590 1.346 0.0 2.0720 - 18.600 -0.016 0.0 2.0733 - 18.610 -1.338 0.0 2.0735 - 18.620 -2.585 0.0 2.0727 - 18.630 -3.725 0.0 2.0710 - 18.640 -4.730 0.0 2.0690 - 18.650 -5.579 0.0 2.0673 - 18.660 -6.254 0.0 2.0665 - 18.670 -6.744 0.0 2.0670 - 18.680 -7.046 0.0 2.0685 - 18.690 -7.161 0.0 2.0708 - 18.700 -7.096 0.0 2.0733 - 18.710 -6.865 0.0 2.0752 - 18.720 -6.483 0.0 2.0761 - 18.730 -5.971 0.0 2.0756 - 18.740 -5.350 0.0 2.0740 - 18.750 -4.646 0.0 2.0714 - 18.760 -3.883 0.0 2.0687 - 18.770 -3.083 0.0 2.0665 - 18.780 -2.270 0.0 2.0653 - 18.790 -1.464 0.0 2.0653 - 18.800 -0.684 0.0 2.0665 - 18.810 0.055 0.0 2.0685 - 18.820 0.741 0.0 2.0706 - 18.830 1.364 0.0 2.0723 - 18.840 1.918 0.0 2.0731 - 18.850 2.398 0.0 2.0729 - 18.860 2.803 0.0 2.0718 - 18.870 3.134 0.0 2.0704 - 18.880 3.391 0.0 2.0690 - 18.890 3.579 0.0 2.0684 - 18.900 3.702 0.0 2.0686 - 18.910 3.764 0.0 2.0698 - 18.920 3.772 0.0 2.0716 - 18.930 3.729 0.0 2.0736 - 18.940 3.643 0.0 2.0750 - 18.950 3.518 0.0 2.0755 - 18.960 3.360 0.0 2.0748 - 18.970 3.175 0.0 2.0730 - 18.980 2.968 0.0 2.0706 - 18.990 2.744 0.0 2.0681 - 19.000 2.510 0.0 2.0662 - 19.010 2.271 0.0 2.0654 - 19.020 2.031 0.0 2.0659 - 19.030 1.796 0.0 2.0675 - 19.040 1.569 0.0 2.0698 - 19.050 1.356 0.0 2.0720 - 19.060 1.158 0.0 2.0736 - 19.070 0.978 0.0 2.0740 - 19.080 0.816 0.0 2.0732 - 19.090 0.673 0.0 2.0712 - 19.100 0.546 0.0 2.0688 - 19.110 0.434 0.0 2.0666 - 19.120 0.332 0.0 2.0653 - 19.130 0.236 0.0 2.0653 - 19.140 0.142 0.0 2.0667 - 19.150 0.044 0.0 2.0691 - 19.160 -0.063 0.0 2.0721 - 19.170 -0.183 0.0 2.0747 - 19.180 -0.318 0.0 2.0764 - 19.190 -0.469 0.0 2.0767 - 19.200 -0.638 0.0 2.0755 - 19.210 -0.821 0.0 2.0732 - 19.220 -1.013 0.0 2.0704 - 19.230 -1.209 0.0 2.0680 - 19.240 -1.398 0.0 2.0665 - 19.250 -1.572 0.0 2.0664 - 19.260 -1.719 0.0 2.0676 - 19.270 -1.826 0.0 2.0699 - 19.280 -1.883 0.0 2.0724 - 19.290 -1.877 0.0 2.0745 - 19.300 -1.800 0.0 2.0754 - 19.310 -1.645 0.0 2.0748 - 19.320 -1.406 0.0 2.0729 - 19.330 -1.084 0.0 2.0700 - 19.340 -0.682 0.0 2.0668 - 19.350 -0.206 0.0 2.0643 - 19.360 0.332 0.0 2.0631 - 19.370 0.917 0.0 2.0635 - 19.380 1.530 0.0 2.0655 - 19.390 2.151 0.0 2.0685 - 19.400 2.757 0.0 2.0718 - 19.410 3.323 0.0 2.0746 - 19.420 3.826 0.0 2.0763 - 19.430 4.243 0.0 2.0764 - 19.440 4.554 0.0 2.0751 - 19.450 4.741 0.0 2.0728 - 19.460 4.791 0.0 2.0701 - 19.470 4.698 0.0 2.0679 - 19.480 4.457 0.0 2.0667 - 19.490 4.073 0.0 2.0668 - 19.500 3.554 0.0 2.0680 - 19.510 2.914 0.0 2.0700 - 19.520 2.173 0.0 2.0720 - 19.530 1.355 0.0 2.0734 - 19.540 0.486 0.0 2.0739 - 19.550 -0.404 0.0 2.0731 - 19.560 -1.285 0.0 2.0714 - 19.570 -2.126 0.0 2.0693 - 19.580 -2.898 0.0 2.0674 - 19.590 -3.574 0.0 2.0664 - 19.600 -4.132 0.0 2.0666 - 19.610 -4.552 0.0 2.0680 - 19.620 -4.820 0.0 2.0704 - 19.630 -4.927 0.0 2.0730 - 19.640 -4.870 0.0 2.0753 - 19.650 -4.652 0.0 2.0765 - 19.660 -4.282 0.0 2.0763 - 19.670 -3.770 0.0 2.0747 - 19.680 -3.137 0.0 2.0720 - 19.690 -2.401 0.0 2.0689 - 19.700 -1.588 0.0 2.0662 - 19.710 -0.723 0.0 2.0644 - 19.720 0.166 0.0 2.0641 - 19.730 1.053 0.0 2.0652 - 19.740 1.910 0.0 2.0674 - 19.750 2.712 0.0 2.0700 - 19.760 3.436 0.0 2.0724 - 19.770 4.061 0.0 2.0740 - 19.780 4.569 0.0 2.0743 - 19.790 4.947 0.0 2.0735 - 19.800 5.181 0.0 2.0718 - 19.810 5.267 0.0 2.0699 - 19.820 5.200 0.0 2.0682 - 19.830 4.979 0.0 2.0673 - 19.840 4.608 0.0 2.0674 - 19.850 4.094 0.0 2.0686 - 19.860 3.447 0.0 2.0705 - 19.870 2.678 0.0 2.0726 - 19.880 1.804 0.0 2.0743 - 19.890 0.839 0.0 2.0751 - 19.900 -0.196 0.0 2.0749 - 19.910 -1.282 0.0 2.0737 - 19.920 -2.399 0.0 2.0719 - 19.930 -3.523 0.0 2.0700 - 19.940 -4.635 0.0 2.0683 - 19.950 -5.713 0.0 2.0673 - 19.960 -6.738 0.0 2.0671 - 19.970 -7.691 0.0 2.0676 - 19.980 -8.555 0.0 2.0686 - 19.990 -9.317 0.0 2.0696 - 20.000 -9.966 0.0 2.0704 diff --git a/doc/tutorial/Ni-xray.gr b/doc/tutorial/Ni-xray.gr deleted file mode 100644 index 76b7a94f..00000000 --- a/doc/tutorial/Ni-xray.gr +++ /dev/null @@ -1,2134 +0,0 @@ -History written: Wed Jul 01 00:37:52 2025 -Produced by user -####### Get_XPDF ####### - -##### General_Setting -title=Ni at 300K with MAR345 Image Plate at 6-ID-DAPS Synchrotron -workingdirectory=/home/ -sourcedir=/home/local/pdfgetx2/ -logfile=.pdfgetx2.log -quiet=0 debug=0 autosave_isa=1 savefilenamebase=Ni_2-8.chi -iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr - -##### DataFileFormat -datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) -num_skiplines=4 comment_id=# delimiter= -### SPEC Format scan_id=#S scan_delimiter= -columnname_id=#L columnname_delimiter= -data_id= data_delimiter= -### CHI Format -### nxm column Format -### End of file format - -##### Data&Background -samfile=Ni_2-8.chi.new num_sams=1 -sambkgfile= num_sambkgs=1 -confile= num_cons=1 -conbkgfile= num_conbkgs=1 -det# used xcol detcol deterrcol xmin xmax add_det mul_det add_bkg mul_bkg add_con mul_con add_conbkg mul_conbkg - 0 1 0 1 3 0.00000 35.0000 0.00000 1.00000 0.00000 0.998691 0.00000 1.00000 0.00000 1.00000 - -##### Experiment_Setup -title=Ni at 300K with MAR345 Image Plate at 6-ID-DAPS Synchrotron -user=me -facility=In house -temperature=300.000 containermut=0.0200000 filtermut=0.0200000 -## X-Ray radiationtype=3 - (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) -lambda=0.126514 energy=98.0010 polartype=2 polardegree=0.960000 -## MonoChromator crystaltype=0 (0:Perfect, 1:Mosaic, 2:None) -position=0 (0:Primary beam, 1:Diffracted beam) -dspacetype=0 (0:Si{111}, 1:Ge{111}, 2:Customize) dspacing=3.13200 - -##### Sample_Setup information num_atoms=1 -#L symbol valence fractions z user_f1 user_f2 user_macoef - Ni 0.00 1.000000 28 0.000000 0.000000 0.000000 -geometry=2 mut=0.10590000 numberdensity=0.109910 -thickness=0.00000 packingFraction=0.00000 theory_mut=0.00000 - -##### GetIQ_Setup -xformat=1 -smoothcorr_isa=0 selfnormalize_isa=0 -#L par_name sample sample_bkg container container_bkg -smooth_degree 2 2 2 2 -smooth_width 6 6 6 6 -selfnormalize 0 0 0 0 -filtercorr_isa=0 samfiltercorr_isa=0 sambkgfiltercorr_isa=0 -confiltercorr_isa=0 conbkgfiltercorr_isa=0 -scatveffcorr_isa=0 samconveffcorr_isa=1 sambkgveffcorr_isa=1 -conbkgveffcorr_isa=1 -nonegative_isa=1 negativevalue=-1.00000 - -##### Calibration_Data -## Detection efficiency energy dependence detedepxaxis=0 -detedepfunctype=0 detedep_elastic=1.00000 detedep_fluores=1.80000 -detedep_quadra=0.00000 detedep_spline=0.00000 detedep_file= -## Detector transmission energy dependence dettcoefxaxis=0 -dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 -dettcoef_quadra=0.00000 dettcoef_spline=0.00000 dettcoef_file= - -##### IQ_Simulation -### Elastic used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Compton used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Fluores used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 - -##### Correction_Setup corrmethod=0 -oblincident_isa=1 dettranscoef=0.999900 samfluore_isa=1 -samfluoretype=0 samfluorescale=0.030000000 -multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 -highqscale_isa=1 highqratio=0.600000 scaleconst=122.37800 -scaleconst_theory=122.37800 -comptonscat_isa=1 rulandwin_isa=1 rulandintewidth=0.01000000 -comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 -detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) -detefficiency_a=-0.010944165 detefficiency_b=0.21833235 -lauediffuse_isa=1 -weight_isa=1 weighttype=0 (0: ^2, 1: , 2: Data Smoothed) -weightsmoothrmin=3.00000 weightsmoothwidth=100 weightsmoothcycles=600 -editsq_isa=0 editsqtype=0 add_sq=0.00000 mul_sq=1.00000 -editsqsmoothrmin=3.00000 editsqsmoothwidth=100 editsqsmoothcycles=600 -smoothdata_isa=0 smoothfunctype=0 smoothqmin=12.0000 smoothboxwidth=9 -interpolateqmin_isa=0 qmininterpolationtype=0 -dampfq_isa=0 dampfqtype=0 dampfqwidth=40.0000 - -##### SqGr_Optimization Setup -ftmethod=0 -## S(q) qmin=1.000000 qmax=40.000000 qgrid=0.000000 -## G(r) rmin=0.000000 rmax=20.000000 rgrid=0.010000 -## SqOptimization sqoptfunction=1 -optqmin=20.0000 optqmax=40.0000 optqgrid=0.00000 -optrmin=0.00000 optrmax=2.20000 optrgrid=0.01000000 -maxiter=20 relstep=0.00000 weighttype=0 weightfunc=0 -fitbkgmult_isa=0 fitsampmut_isa=0 fitpolariz_isa=0 -fitoblique_isa=0 fitfluores_isa=0 -fitrulandw_isa=0 fitenergya_isa=1 fitenergyb_isa=1 -fitsimurulandw_isa=1 fitDetEdepfluores_isa=0 fitDetEdepquadra_isa=0 -fitDetEdepspline_isa=0 fitDetTCoefElastic_isa=0 fitDetTCoefFluores_isa=0 -fitDetTcoefquadra_isa=0 fitDetTcoefspline_isa=0 - -##### Save&Plot Settings -datatype=GrData iqcorrtype=IntCorr iqsimutype=SimuIq -sqcorrtype=OblinCorr sqtofqtype=FqData -gropttype=OptFq miscdatatype=AtomASF -##### start data -#F Ni_2-8.chi.gr -#D Tue Feb 8 11:46:14 2005 -#C -#S 1 G(r) -#D -#L r G(r) d_r d_Gr - 1.000000e-02 -7.734561e-02 -1.381170e-02 3.134926e-02 - 2.000000e-02 -1.596764e-01 -2.762339e-02 6.045792e-02 - 3.000000e-02 -2.516875e-01 -4.143509e-02 8.526468e-02 - 4.000000e-02 -3.575096e-01 -5.524679e-02 1.040541e-01 - 5.000000e-02 -4.804651e-01 -6.905849e-02 1.155991e-01 - 6.000000e-02 -6.228668e-01 -8.287018e-02 1.192732e-01 - 7.000000e-02 -7.858705e-01 -9.668188e-02 1.151330e-01 - 8.000000e-02 -9.693874e-01 -1.104936e-01 1.039918e-01 - 9.000000e-02 -1.172061e+00 -1.243053e-01 8.755577e-02 - 1.000000e-01 -1.391306e+00 -1.381170e-01 6.884717e-02 - 1.100000e-01 -1.623409e+00 -1.519287e-01 5.341991e-02 - 1.200000e-01 -1.863680e+00 -1.657404e-01 4.979434e-02 - 1.300000e-01 -2.106649e+00 -1.795521e-01 6.017895e-02 - 1.400000e-01 -2.346295e+00 -1.933638e-01 7.640497e-02 - 1.500000e-01 -2.576293e+00 -2.071755e-01 9.161881e-02 - 1.600000e-01 -2.790268e+00 -2.209872e-01 1.024655e-01 - 1.700000e-01 -2.982047e+00 -2.347989e-01 1.074539e-01 - 1.800000e-01 -3.145891e+00 -2.486105e-01 1.062389e-01 - 1.900000e-01 -3.276707e+00 -2.624222e-01 9.942805e-02 - 2.000000e-01 -3.370223e+00 -2.762339e-01 8.860376e-02 - 2.100000e-01 -3.423130e+00 -2.900456e-01 7.650761e-02 - 2.200000e-01 -3.433181e+00 -3.038573e-01 6.719764e-02 - 2.300000e-01 -3.399254e+00 -3.176690e-01 6.493149e-02 - 2.400000e-01 -3.321377e+00 -3.314807e-01 7.061632e-02 - 2.500000e-01 -3.200715e+00 -3.452924e-01 8.074527e-02 - 2.600000e-01 -3.039527e+00 -3.591041e-01 9.101665e-02 - 2.700000e-01 -2.841094e+00 -3.729158e-01 9.850821e-02 - 2.800000e-01 -2.609626e+00 -3.867275e-01 1.017102e-01 - 2.900000e-01 -2.350147e+00 -4.005392e-01 1.002266e-01 - 3.000000e-01 -2.068363e+00 -4.143509e-01 9.462396e-02 - 3.100000e-01 -1.770519e+00 -4.281626e-01 8.640470e-02 - 3.200000e-01 -1.463237e+00 -4.419743e-01 7.800773e-02 - 3.300000e-01 -1.153355e+00 -4.557860e-01 7.249483e-02 - 3.400000e-01 -8.477479e-01 -4.695977e-01 7.224522e-02 - 3.500000e-01 -5.531450e-01 -4.834094e-01 7.713224e-02 - 3.600000e-01 -2.759477e-01 -4.972211e-01 8.467203e-02 - 3.700000e-01 -2.204310e-02 -5.110328e-01 9.195493e-02 - 3.800000e-01 2.033757e-01 -5.248445e-01 9.686320e-02 - 3.900000e-01 3.959788e-01 -5.386562e-01 9.828977e-02 - 4.000000e-01 5.524508e-01 -5.524679e-01 9.606310e-02 - 4.100000e-01 6.706182e-01 -5.662796e-01 9.087598e-02 - 4.200000e-01 7.495432e-01 -5.800913e-01 8.423689e-02 - 4.300000e-01 7.895774e-01 -5.939030e-01 7.831796e-02 - 4.400000e-01 7.923692e-01 -6.077147e-01 7.538431e-02 - 4.500000e-01 7.608195e-01 -6.215264e-01 7.662821e-02 - 4.600000e-01 6.989824e-01 -6.353381e-01 8.131523e-02 - 4.700000e-01 6.119129e-01 -6.491498e-01 8.737928e-02 - 4.800000e-01 5.054623e-01 -6.629615e-01 9.267455e-02 - 4.900000e-01 3.860302e-01 -6.767732e-01 9.569092e-02 - 5.000000e-01 2.602819e-01 -6.905849e-01 9.573000e-02 - 5.100000e-01 1.348438e-01 -7.043966e-01 9.289354e-02 - 5.200000e-01 1.599279e-02 -7.182083e-01 8.803723e-02 - 5.300000e-01 -9.064421e-02 -7.320200e-01 8.267435e-02 - 5.400000e-01 -1.803637e-01 -7.458316e-01 7.868367e-02 - 5.500000e-01 -2.496148e-01 -7.596433e-01 7.762463e-02 - 5.600000e-01 -2.961697e-01 -7.734550e-01 7.986113e-02 - 5.700000e-01 -3.192238e-01 -7.872667e-01 8.433275e-02 - 5.800000e-01 -3.194177e-01 -8.010784e-01 8.926692e-02 - 5.900000e-01 -2.987769e-01 -8.148901e-01 9.303294e-02 - 6.000000e-01 -2.605717e-01 -8.287018e-01 9.458206e-02 - 6.100000e-01 -2.091040e-01 -8.425135e-01 9.356811e-02 - 6.200000e-01 -1.494329e-01 -8.563252e-01 9.034444e-02 - 6.300000e-01 -8.705466e-02 -8.701369e-01 8.590452e-02 - 6.400000e-01 -2.755745e-02 -8.839486e-01 8.171553e-02 - 6.500000e-01 2.372868e-02 -8.977603e-01 7.931299e-02 - 6.600000e-01 6.206366e-02 -9.115720e-01 7.962749e-02 - 6.700000e-01 8.359014e-02 -9.253837e-01 8.244920e-02 - 6.800000e-01 8.556789e-02 -9.391954e-01 8.658046e-02 - 6.900000e-01 6.653458e-02 -9.530071e-01 9.051104e-02 - 7.000000e-01 2.638255e-02 -9.668188e-01 9.300732e-02 - 7.100000e-01 -3.365350e-02 -9.806305e-01 9.339048e-02 - 7.200000e-01 -1.110967e-01 -9.944422e-01 9.161189e-02 - 7.300000e-01 -2.024086e-01 -1.008254e+00 8.823550e-02 - 7.400000e-01 -3.032383e-01 -1.022066e+00 8.434109e-02 - 7.500000e-01 -4.087215e-01 -1.035877e+00 8.127899e-02 - 7.600000e-01 -5.138097e-01 -1.049689e+00 8.019975e-02 - 7.700000e-01 -6.136058e-01 -1.063501e+00 8.149425e-02 - 7.800000e-01 -7.036833e-01 -1.077312e+00 8.457797e-02 - 7.900000e-01 -7.803670e-01 -1.091124e+00 8.824255e-02 - 8.000000e-01 -8.409562e-01 -1.104936e+00 9.123004e-02 - 8.100000e-01 -8.838756e-01 -1.118747e+00 9.263856e-02 - 8.200000e-01 -9.087437e-01 -1.132559e+00 9.209884e-02 - 8.300000e-01 -9.163567e-01 -1.146371e+00 8.981209e-02 - 8.400000e-01 -9.085893e-01 -1.160183e+00 8.650416e-02 - 8.500000e-01 -8.882216e-01 -1.173994e+00 8.327654e-02 - 8.600000e-01 -8.587063e-01 -1.187806e+00 8.129051e-02 - 8.700000e-01 -8.238944e-01 -1.201618e+00 8.129498e-02 - 8.800000e-01 -7.877398e-01 -1.215429e+00 8.324441e-02 - 8.900000e-01 -7.540061e-01 -1.229241e+00 8.633665e-02 - 9.000000e-01 -7.259969e-01 -1.243053e+00 8.943578e-02 - 9.100000e-01 -7.063286e-01 -1.256864e+00 9.152907e-02 - 9.200000e-01 -6.967632e-01 -1.270676e+00 9.200378e-02 - 9.300000e-01 -6.981108e-01 -1.284488e+00 9.075509e-02 - 9.400000e-01 -7.102095e-01 -1.298300e+00 8.818933e-02 - 9.500000e-01 -7.319798e-01 -1.312111e+00 8.513983e-02 - 9.600000e-01 -7.615502e-01 -1.325923e+00 8.266016e-02 - 9.700000e-01 -7.964408e-01 -1.339735e+00 8.166394e-02 - 9.800000e-01 -8.337897e-01 -1.353546e+00 8.251468e-02 - 9.900000e-01 -8.706036e-01 -1.367358e+00 8.484194e-02 - 1.000000e-00 -9.040117e-01 -1.381170e+00 8.774748e-02 - 1.010000e+00 -9.315033e-01 -1.394981e+00 9.021996e-02 - 1.020000e+00 -9.511296e-01 -1.408793e+00 9.148261e-02 - 1.030000e+00 -9.616553e-01 -1.422605e+00 9.117828e-02 - 1.040000e+00 -9.626475e-01 -1.436417e+00 8.942710e-02 - 1.050000e+00 -9.544971e-01 -1.450228e+00 8.679399e-02 - 1.060000e+00 -9.383712e-01 -1.464040e+00 8.415952e-02 - 1.070000e+00 -9.161027e-01 -1.477852e+00 8.246149e-02 - 1.080000e+00 -8.900263e-01 -1.491663e+00 8.233013e-02 - 1.090000e+00 -8.627749e-01 -1.505475e+00 8.378993e-02 - 1.100000e+00 -8.370557e-01 -1.519287e+00 8.625490e-02 - 1.110000e+00 -8.154227e-01 -1.533098e+00 8.882170e-02 - 1.120000e+00 -8.000647e-01 -1.546910e+00 9.063428e-02 - 1.130000e+00 -7.926282e-01 -1.560722e+00 9.113887e-02 - 1.140000e+00 -7.940862e-01 -1.574533e+00 9.020245e-02 - 1.150000e+00 -8.046667e-01 -1.588345e+00 8.812929e-02 - 1.160000e+00 -8.238427e-01 -1.602157e+00 8.559113e-02 - 1.170000e+00 -8.503875e-01 -1.615969e+00 8.345275e-02 - 1.180000e+00 -8.824866e-01 -1.629780e+00 8.248185e-02 - 1.190000e+00 -9.178991e-01 -1.643592e+00 8.302436e-02 - 1.200000e+00 -9.541530e-01 -1.657404e+00 8.484068e-02 - 1.210000e+00 -9.887581e-01 -1.671215e+00 8.723378e-02 - 1.220000e+00 -1.019420e+00 -1.685027e+00 8.936506e-02 - 1.230000e+00 -1.044233e+00 -1.698839e+00 9.055378e-02 - 1.240000e+00 -1.061845e+00 -1.712650e+00 9.045794e-02 - 1.250000e+00 -1.071566e+00 -1.726462e+00 8.914106e-02 - 1.260000e+00 -1.073431e+00 -1.740274e+00 8.704942e-02 - 1.270000e+00 -1.068188e+00 -1.754086e+00 8.489959e-02 - 1.280000e+00 -1.057242e+00 -1.767897e+00 8.346229e-02 - 1.290000e+00 -1.042527e+00 -1.781709e+00 8.327095e-02 - 1.300000e+00 -1.026351e+00 -1.795521e+00 8.438368e-02 - 1.310000e+00 -1.011191e+00 -1.809332e+00 8.636090e-02 - 1.320000e+00 -9.994919e-01 -1.823144e+00 8.847613e-02 - 1.330000e+00 -9.934586e-01 -1.836956e+00 9.000844e-02 - 1.340000e+00 -9.948682e-01 -1.850767e+00 9.047021e-02 - 1.350000e+00 -1.004922e+00 -1.864579e+00 8.972635e-02 - 1.360000e+00 -1.024143e+00 -1.878391e+00 8.801881e-02 - 1.370000e+00 -1.052329e+00 -1.892203e+00 8.590676e-02 - 1.380000e+00 -1.088569e+00 -1.906014e+00 8.411382e-02 - 1.390000e+00 -1.131312e+00 -1.919826e+00 8.328369e-02 - 1.400000e+00 -1.178493e+00 -1.933638e+00 8.371558e-02 - 1.410000e+00 -1.227697e+00 -1.947449e+00 8.522786e-02 - 1.420000e+00 -1.276352e+00 -1.961261e+00 8.724927e-02 - 1.430000e+00 -1.321931e+00 -1.975073e+00 8.906920e-02 - 1.440000e+00 -1.362151e+00 -1.988884e+00 9.009276e-02 - 1.450000e+00 -1.395148e+00 -2.002696e+00 9.000846e-02 - 1.460000e+00 -1.419612e+00 -2.016508e+00 8.885776e-02 - 1.470000e+00 -1.434881e+00 -2.030319e+00 8.702023e-02 - 1.480000e+00 -1.440976e+00 -2.044131e+00 8.511516e-02 - 1.490000e+00 -1.438578e+00 -2.057943e+00 8.381334e-02 - 1.500000e+00 -1.428952e+00 -2.071755e+00 8.358812e-02 - 1.510000e+00 -1.413823e+00 -2.085566e+00 8.451113e-02 - 1.520000e+00 -1.395219e+00 -2.099378e+00 8.622309e-02 - 1.530000e+00 -1.375288e+00 -2.113190e+00 8.810063e-02 - 1.540000e+00 -1.356109e+00 -2.127001e+00 8.950526e-02 - 1.550000e+00 -1.339521e+00 -2.140813e+00 8.998983e-02 - 1.560000e+00 -1.326967e+00 -2.154625e+00 8.941412e-02 - 1.570000e+00 -1.319389e+00 -2.168436e+00 8.797326e-02 - 1.580000e+00 -1.317160e+00 -2.182248e+00 8.614643e-02 - 1.590000e+00 -1.320081e+00 -2.196060e+00 8.456224e-02 - 1.600000e+00 -1.327421e+00 -2.209872e+00 8.378773e-02 - 1.610000e+00 -1.338016e+00 -2.223683e+00 8.410190e-02 - 1.620000e+00 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-title structure Ni FCC -format pdffit -scale 1.000000 -sharp 0.000000, 0.000000, 1.000000, 0.000000 -spcgr Fm-3m -cell 3.520000, 3.520000, 3.520000, 90.000000, 90.000000, 90.000000 -dcell 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000 -ncell 1, 1, 1, 4 -atoms -NI 0.00000000 0.00000000 0.00000000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.00250000 0.00250000 0.00250000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -NI 0.00000000 0.50000000 0.50000000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.00250000 0.00250000 0.00250000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -NI 0.50000000 0.00000000 0.50000000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.00250000 0.00250000 0.00250000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -NI 0.50000000 0.50000000 0.00000000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.00250000 0.00250000 0.00250000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 diff --git a/doc/tutorial/lcmo-template.ddp3 b/doc/tutorial/lcmo-template.ddp3 deleted file mode 100644 index 8491b7b2da189de80c87b8248f2262995ef35ce6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 130900 zcmaG`Q*@+o?27ew(WN6c4}K+JGE`wwr$(C?cRUgxBGJ6l9Q~woUE*!y`v}t z296E@0H6VgZH4N&z?>FaUt$zgKHx8#_8@QyY70LuXTl|Ml#RY;73q4IK?_ zOr1>~olK_$B=HQfM;tEFbWt~e%Y$U$Ta`bp%GP33Mi`C4zc`)Q0B5QNb-dvxVg@DAG%-EV_%9t_`R>)i0~fYgRaSFoo@&nM--$PKPoT#d?l~}k-$=MP#ueUp1xReE?c6lzO4zIDper2+< z4UidDkb!U*VW7zL|4r}hwEhcC$(q#Zb6{0k{l(dA!-XtAKeM%cL?Ip(3!)oe_Dj|Ma-ZIr;pkt>N8dBnN@*kKSQGltB=tI+x_*p zxbsjmVCU7r&Co|WN7`<{jJnFT)4Kan>G-f~Iyd3`<8!RnaK|(CqNNwy+aY?B&!4{1 zOp)H)YQFT2)v5Dndmi<)e^Qsgb*=SPxJ~Mb^i-UTaC7CepS{EZ(W&vMf4h+|Q$0?^ zQ(|M6;tjt|=}EL@aM#Es;O6?^qh8YktU>o7f2xSCerNFOcABBdfw;ly%6T71xhv`} 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