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Routines in MatLab - download webpage
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All routines are available for free download as a single PDF file at the book's Back Matter.
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f0_CromerMann.txt
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Matrix of Cromer-Mann coefficients for completing routine asfQ.m
that calculates scattering factors of non resonant atoms and ions.
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CrossSectionRayleigh.txt
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Matrix of coefficients for completing routine sgrayleigh.m that
calculates coherent (Rayleigh) scattering cross-section of non resonant atoms.
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IncohScattFunction.txt
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Matrix of coefficients for completing routine csfQ.m that calculates
incoherent (Compton) scattering factors of atoms (from Z=1 to 55).
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CrossSectionCompton.txt
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Matrix of coefficients for completing routine sgcompton.m that calculates
incoherent (Compton) scattering cross-section of atoms.
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fpfpp.m
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MatLab routine for linear interpolation of tabuled values of atomic resonance amplitudes,
X-rays from 1 to 70 keV.
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saxs.c
C.cm N.cm O.cm S.cm Fe.cm
C.dat N.dat O.dat S.dat Fe.dat
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C++ routine for calculating the scattering power P(Q) of molecules catalogued in the
Protein Data Bank. A few examples of files *.cm and *.dat called by routine saxs.c are given.
They stand for Cromer-Mann coefficients and correction terms for resonant scattering.
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saxs1N5U_0to30E8keV.dat
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Input file for routine ex1N5U.m
Small angle X-ray scattering (SAXS) curve for human albumin (PDB ID: 1N5U).
Curve generated by routine saxs.c for X-rays of 8keV, 2theta from 0 to 30 deg.
Columns: Q, P(Q), and S(Q).
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saxs2LYZ_0to180E20keV.dat
saxs2LYZ_0to40E8keV.dat
2LYZ.ndu
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Input files for routine exlysozyme.m
1st and 2nd files generated by routine saxs.c
3rd file generated by routine histogram.m
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goldnano10r05.pdu
goldnano10r5.pdu
goldnano20r5.pdu
goldnano40r5.pdu
goldnano40r1.pdu
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Input files for routines exgoldnano0.m, exgoldnano1.m, and exgoldnano2.m
Files generated by routine goldnano.m, for instance
>> M=goldnano(10,5);
>> save('goldnano10r5.pdu','M','-ascii')
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polymer2k_1to500.dat
polymer6k_1to500.dat
polymer10k_1to500.dat
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Input files for routine polymerkratly.m
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fthofu_N8d20sphere1to20.dat
exgofu.dat
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Input files for routines fthofuplotmap.m and exgofu2.m
1st file obtained by adding up files fthofu_N8d20spherej.dat with j=1,2,...,20 generated by
routine fthofu.m.
2nd file generated by routine exgofu1.m.
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gofuwater.dat
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Input file for routine exwaterSofQ.m
Source: http://pubs.rsc.org/en/content/articlepdf/2003/cp/b301481a.
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exrdfplot.dat
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Input file for routine exrdfplot.m
File composed by adding up RDFs generated by routine exrdf.m.
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1GUPmono.pdb
1GUPdime.pdb
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Input file for routine ex1GUP.m
1st file = records "ATOM" from 1 to 2784 of file 1GUP.pdb
2nd file = records "ATOM" from 1 to 5551 of file 1GUP.pdb
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clusterN12d8_1to10.dat
clusterN12d2_1to10.dat
clusterN12d20_1to10.dat
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Input files for routines quartzrdfplot.m, quartzIofQ.m, and quartzgofu.m.
Files obtained by adding up 10 outputs from routine quartzrdf.m
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KDP0E10000.sft
KDP10E10000.sft
KDP15E10000.sft
KDP15OxE10000.sft
KDP20E10000.sft
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Input files for routine kdphistogram.m and kdphistcomp.m
Files generated by routine diffraction.m with energy of 10keV and KDP crystal data files
KDP0.in, KDP10.in, KDP15.in,
KDP15Ox.in, and KDP2O.in, as given by routine
kdpcoordfrac.m for rms displacements of 0, 0.1, 0.15, and 0.2 Angstrom
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siliconnanoD200r2.pdu
siliconnanoL160r2.pdu
SiE12399.sft
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Input files for routine siliconDScamera.m, siliconxrdpattern.m, and
siliconpeakfit.m
Files *.pdu generated by routine siliconnano.m and *.sft by routine diffraction.m
with energy of 12398.5 eV and Si crystal data file Si.in
for rms displacement of 0.0666 Angstrom
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lysozymeIofQ.dat
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Scattering by disperse molecules of lysozyme, 8 keV X-rays.
Data for conformational analysis of the lysozyme (pdb id 2LYZ) via PDDF
(pair distance distribution function), equation 3.7 of the book (EN version by Springer).
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goldnano80r5.dat
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Scattering by nanocrystals of Au (diameter 80 nm), X-rays of 20 keV.
Data for PDF (pair density function) analysis,
equations 3.16 and 3.18 of the book (EN version by Springer).
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xrdalumina.dat
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X-ray powder diffraction of alumina (alpha-Al2O3) Cu Kalpha radiation,
reflection geometria (Bragg-Brentano). Data obtained by Tarsis M. Germano, Crystallography Lab.,
Institute of Physics, University of Sao Paulo, Brazil.
Data for comparison with simulated diffraction pattern according to equation 5.8
of the book (EN version by Springer).
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zirconium_kedge.dat
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X-ray emission spectrum of Mo sealed tube operating at 30 kV. Spectral absorption of Cu and Zr foils
are also given.
Data collected in the teaching X-ray apparatus of
LEYBOLD (LD Didatics)
available in the didactic lab. of the Institute of Physics, University of Sao Paulo, Brazil.
For comparison of experimental and theoretical absorption cross-section
from routine fpfpp.m.
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