From ecb47612f94a916c0494eece311fbe2da0c50b56 Mon Sep 17 00:00:00 2001 From: lwiegart Date: Thu, 16 Apr 2015 17:01:40 -0400 Subject: [PATCH] Added xfuncs (latest version by LW) and X-ray database xor X-ray optics calculator --- chxtools/X-ray_database/PhElAbsCross_Si.dat | 35 ++ .../X-ray_database/id_CHX_IVU20_12202014.dat | 27 + chxtools/X-ray_database/id_ivu20_chx.dat | 502 +++++++++++++++++ chxtools/X-ray_database/mu_Be.dat | 503 ++++++++++++++++++ chxtools/X-ray_database/mu_Si.dat | 503 ++++++++++++++++++ chxtools/X-ray_database/mu_Si3N4.dat | 503 ++++++++++++++++++ chxtools/X-ray_database/n_Ag.dat | 501 +++++++++++++++++ chxtools/X-ray_database/n_Al.dat | 502 +++++++++++++++++ chxtools/X-ray_database/n_Au.dat | 501 +++++++++++++++++ chxtools/X-ray_database/n_Be.dat | 502 +++++++++++++++++ chxtools/X-ray_database/n_C.dat | 502 +++++++++++++++++ chxtools/X-ray_database/n_C_test.dat | 500 +++++++++++++++++ chxtools/X-ray_database/n_Cu.dat | 501 +++++++++++++++++ chxtools/X-ray_database/n_H2O.dat | 500 +++++++++++++++++ chxtools/X-ray_database/n_Hg.dat | 499 +++++++++++++++++ chxtools/X-ray_database/n_Pd.dat | 499 +++++++++++++++++ chxtools/X-ray_database/n_Pt.dat | 501 +++++++++++++++++ chxtools/X-ray_database/n_Si.dat | 500 +++++++++++++++++ chxtools/X-ray_database/n_Si3N4.dat | 502 +++++++++++++++++ chxtools/X-ray_database/n_SiO2.dat | 500 +++++++++++++++++ chxtools/X-ray_database/n_W.dat | 501 +++++++++++++++++ chxtools/X-ray_database/n_diamond.dat | 502 +++++++++++++++++ chxtools/X-ray_database/n_dna.dat | 502 +++++++++++++++++ chxtools/X-ray_database/n_ice.dat | 502 +++++++++++++++++ chxtools/X-ray_database/n_kapton.dat | 502 +++++++++++++++++ chxtools/X-ray_database/n_lipid.dat | 502 +++++++++++++++++ chxtools/X-ray_database/n_mica.dat | 502 +++++++++++++++++ chxtools/X-ray_database/n_nucleosome.dat | 502 +++++++++++++++++ chxtools/X-ray_database/n_protein.dat | 502 +++++++++++++++++ chxtools/X-ray_database/rc_Ge111.dat | 16 + chxtools/X-ray_database/rc_Ge220.dat | 18 + chxtools/X-ray_database/rc_Si111.dat | 17 + chxtools/X-ray_database/rc_Si220.dat | 18 + chxtools/xfuncs.py | 493 +++++++++++++++++ 34 files changed, 14162 insertions(+) create mode 100755 chxtools/X-ray_database/PhElAbsCross_Si.dat create mode 100644 chxtools/X-ray_database/id_CHX_IVU20_12202014.dat create mode 100755 chxtools/X-ray_database/id_ivu20_chx.dat create mode 100755 chxtools/X-ray_database/mu_Be.dat create mode 100755 chxtools/X-ray_database/mu_Si.dat create mode 100755 chxtools/X-ray_database/mu_Si3N4.dat create mode 100755 chxtools/X-ray_database/n_Ag.dat create mode 100755 chxtools/X-ray_database/n_Al.dat create mode 100755 chxtools/X-ray_database/n_Au.dat create mode 100755 chxtools/X-ray_database/n_Be.dat create mode 100755 chxtools/X-ray_database/n_C.dat create mode 100755 chxtools/X-ray_database/n_C_test.dat create mode 100755 chxtools/X-ray_database/n_Cu.dat create mode 100755 chxtools/X-ray_database/n_H2O.dat create mode 100755 chxtools/X-ray_database/n_Hg.dat create mode 100755 chxtools/X-ray_database/n_Pd.dat create mode 100755 chxtools/X-ray_database/n_Pt.dat create mode 100755 chxtools/X-ray_database/n_Si.dat create mode 100755 chxtools/X-ray_database/n_Si3N4.dat create mode 100755 chxtools/X-ray_database/n_SiO2.dat create mode 100755 chxtools/X-ray_database/n_W.dat create mode 100755 chxtools/X-ray_database/n_diamond.dat create mode 100755 chxtools/X-ray_database/n_dna.dat create mode 100755 chxtools/X-ray_database/n_ice.dat create mode 100755 chxtools/X-ray_database/n_kapton.dat create mode 100755 chxtools/X-ray_database/n_lipid.dat create mode 100755 chxtools/X-ray_database/n_mica.dat create mode 100755 chxtools/X-ray_database/n_nucleosome.dat create mode 100755 chxtools/X-ray_database/n_protein.dat create mode 100755 chxtools/X-ray_database/rc_Ge111.dat create mode 100755 chxtools/X-ray_database/rc_Ge220.dat create mode 100755 chxtools/X-ray_database/rc_Si111.dat create mode 100755 chxtools/X-ray_database/rc_Si220.dat create mode 100755 chxtools/xfuncs.py diff --git a/chxtools/X-ray_database/PhElAbsCross_Si.dat b/chxtools/X-ray_database/PhElAbsCross_Si.dat new file mode 100755 index 0000000..a0f8ba6 --- /dev/null +++ b/chxtools/X-ray_database/PhElAbsCross_Si.dat @@ -0,0 +1,35 @@ +%Photon Photoel. +%Energy Absorb. +1.000E-03 1.567E+03 +1.500E-03 5.333E+02 +1.839E-03 3.071E+02 +1.839E-03 3.191E+03 +2.000E-03 2.775E+03 +3.000E-03 9.767E+02 +4.000E-03 4.514E+02 +5.000E-03 2.438E+02 +6.000E-03 1.458E+02 +7.000E-03 9.388E+01 +8.000E-03 6.379E+01 +9.000E-03 4.521E+01 +1.000E-02 3.315E+01 +1.100E-02 2.499E+01 +1.200E-02 1.928E+01 +1.300E-02 1.517E+01 +1.400E-02 1.213E+01 +1.500E-02 9.848E+00 +1.600E-02 8.096E+00 +1.700E-02 6.730E+00 +1.800E-02 5.651E+00 +1.900E-02 4.787E+00 +2.000E-02 4.089E+00 +2.100E-02 3.518E+00 +2.200E-02 3.048E+00 +2.300E-02 2.656E+00 +2.400E-02 2.328E+00 +2.500E-02 2.051E+00 +2.600E-02 1.815E+00 +2.700E-02 1.614E+00 +2.800E-02 1.440E+00 +2.900E-02 1.291E+00 +3.000E-02 1.161E+00 \ No newline at end of file diff --git a/chxtools/X-ray_database/id_CHX_IVU20_12202014.dat b/chxtools/X-ray_database/id_CHX_IVU20_12202014.dat new file mode 100644 index 0000000..76ca5ea --- /dev/null +++ b/chxtools/X-ray_database/id_CHX_IVU20_12202014.dat @@ -0,0 +1,27 @@ +% data from measurements 12/20/2014 +% K column is a placeholder! +% ID gap [mm] K E_1 [keV] + 5.4995000e+000 1.0000000e+000 1.4599632e+000 + 5.7001000e+000 1.0000000e+000 1.5315868e+000 + 5.9005000e+000 1.0000000e+000 1.6113873e+000 + 6.0050000e+000 1.0000000e+000 1.6524725e+000 + 6.2008000e+000 1.0000000e+000 1.7278941e+000 + 6.4006000e+000 1.0000000e+000 1.8053618e+000 + 6.6006000e+000 1.0000000e+000 1.8852249e+000 + 6.8009000e+000 1.0000000e+000 1.9638609e+000 + 7.0005000e+000 1.0000000e+000 2.0421876e+000 + 7.2002000e+000 1.0000000e+000 2.1205170e+000 + 7.4000000e+000 1.0000000e+000 2.1973141e+000 + 7.6007000e+000 1.0000000e+000 2.2761122e+000 + 7.8001000e+000 1.0000000e+000 2.3578761e+000 + 8.0007000e+000 1.0000000e+000 2.4261764e+000 + 8.2000000e+000 1.0000000e+000 2.5002560e+000 + 8.4006000e+000 1.0000000e+000 2.5724951e+000 + 8.5995000e+000 1.0000000e+000 2.6422095e+000 + 8.8006000e+000 1.0000000e+000 2.7124427e+000 + 8.9997000e+000 1.0000000e+000 2.7802996e+000 + 9.2005000e+000 1.0000000e+000 2.8460185e+000 + 9.3998000e+000 1.0000000e+000 2.9095664e+000 + 9.6007000e+000 1.0000000e+000 2.9725353e+000 + 9.7995000e+000 1.0000000e+000 3.0327199e+000 + 1.0000600e+001 1.0000000e+000 3.0915934e+000 diff --git a/chxtools/X-ray_database/id_ivu20_chx.dat b/chxtools/X-ray_database/id_ivu20_chx.dat new file mode 100755 index 0000000..37b880c --- /dev/null +++ b/chxtools/X-ray_database/id_ivu20_chx.dat @@ -0,0 +1,502 @@ +% magnetic measurements of CHX's IVU20 +% provided by Oleg Chubar 12/3/2014 +5.50000 1.84419 1.58242 +5.56914 1.82206 1.60674 +5.63828 1.79987 1.63131 +5.70741 1.77758 1.65639 +5.77655 1.75516 1.68215 +5.84569 1.73266 1.70853 +5.91483 1.71015 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a/chxtools/X-ray_database/n_Be.dat b/chxtools/X-ray_database/n_Be.dat new file mode 100755 index 0000000..63d124f --- /dev/null +++ b/chxtools/X-ray_database/n_Be.dat @@ -0,0 +1,502 @@ +%Be Density=1.848 +% Energy(eV), Delta, Beta + 2000. 8.62057786E-05 6.80262644E-07 + 2010.8833 8.52663507E-05 6.65497907E-07 + 2021.82605 8.43371236E-05 6.51053597E-07 + 2032.82837 8.3418141E-05 6.36775553E-07 + 2043.89026 8.25092284E-05 6.22746995E-07 + 2055.01245 8.16102111E-05 6.09027552E-07 + 2066.19531 8.07210672E-05 5.95608299E-07 + 2077.43896 7.98416659E-05 5.824852E-07 + 2088.74365 7.89718324E-05 5.69651377E-07 + 2100.11011 7.81115887E-05 5.57102112E-07 + 2111.53809 7.72607455E-05 5.44830016E-07 + 2123.02881 7.64191354E-05 5.32827869E-07 + 2134.58154 7.55868896E-05 5.21089419E-07 + 2146.19727 7.47637314E-05 5.09609663E-07 + 2157.87622 7.39495226E-05 4.9838286E-07 + 2169.6189 7.31442269E-05 4.87404577E-07 + 2181.42529 7.23477278E-05 4.76668532E-07 + 2193.2959 7.15598944E-05 4.66169183E-07 + 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at end of file diff --git a/chxtools/X-ray_database/n_dna.dat b/chxtools/X-ray_database/n_dna.dat new file mode 100755 index 0000000..222fdb8 --- /dev/null +++ b/chxtools/X-ray_database/n_dna.dat @@ -0,0 +1,502 @@ +% dna [H35.5C30.8N11.7O18.9P3.1]; Density=1.7 +% Energy(eV), Delta, Beta + 2000. 9.20723614E-05 3.72881209E-06 + 2010.8833 9.10182862E-05 3.65227515E-06 + 2021.82605 8.9976209E-05 3.57730937E-06 + 2032.82837 8.89345902E-05 3.50333949E-06 + 2043.89026 8.78999563E-05 3.4306654E-06 + 2055.01245 8.68772986E-05 3.35949903E-06 + 2066.19531 8.5841697E-05 3.28974397E-06 + 2077.43896 8.4809617E-05 3.22141932E-06 + 2088.74365 8.37898187E-05 3.15451393E-06 + 2100.11011 8.27021722E-05 3.0889471E-06 + 2111.53809 8.16059255E-05 3.02472972E-06 + 2123.02881 8.05236705E-05 2.96184362E-06 + 2134.58154 7.81172421E-05 2.90023627E-06 + 2146.19727 7.572287E-05 4.71871863E-06 + 2157.87622 7.73789361E-05 4.62576736E-06 + 2169.6189 7.70844708E-05 4.53462735E-06 + 2181.42529 7.64991855E-05 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--- /dev/null +++ b/chxtools/X-ray_database/n_mica.dat @@ -0,0 +1,502 @@ +% Mica KAl3Si3O12F2H2 Density=3.2 +% Energy(eV), Delta, Beta + 2000. 0.000161418851 2.21844239E-05 + 2010.8833 0.000159925476 2.17637225E-05 + 2021.82605 0.00015842673 2.13507465E-05 + 2032.82837 0.000156926617 2.09423488E-05 + 2043.89026 0.000155439542 2.05404394E-05 + 2055.01245 0.000153951973 2.01461735E-05 + 2066.19531 0.000152465305 1.97589761E-05 + 2077.43896 0.000150991124 1.93790911E-05 + 2088.74365 0.000149519445 1.90051123E-05 + 2100.11011 0.000148053135 1.86373836E-05 + 2111.53809 0.000146600156 1.82766908E-05 + 2123.02881 0.000145151396 1.792271E-05 + 2134.58154 0.000143709927 1.7575303E-05 + 2146.19727 0.000142282006 1.72345899E-05 + 2157.87622 0.000140859789 1.69001596E-05 + 2169.6189 0.000139446303 1.65717156E-05 + 2181.42529 0.000138046555 1.62496053E-05 + 2193.2959 0.00013665366 1.59333431E-05 + 2205.2312 0.00013527034 1.56229307E-05 + 2217.23145 0.000133900699 1.53185356E-05 + 2229.29688 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1.34308564E-10 + 30000.002 3.3178884E-07 1.3266023E-10 \ No newline at end of file diff --git a/chxtools/X-ray_database/rc_Ge111.dat b/chxtools/X-ray_database/rc_Ge111.dat new file mode 100755 index 0000000..b513386 --- /dev/null +++ b/chxtools/X-ray_database/rc_Ge111.dat @@ -0,0 +1,16 @@ +% rocking curve width [FWHM] for Ge111 +% Energy(eV), calculated with XOP Xcrystal 1.2 +% temperature factor 1, no miscut of mosaicity +6000 112.6 +7000 94.8 +8000 81.6 +9000 71.3 +10000 62.5 +11000 49.65 +12000 49.9 +16000 41.0 +18000 36.9 +20000 33.4 +22000 30.5 +24000 28.0 +27000 24.9 \ No newline at end of file diff --git a/chxtools/X-ray_database/rc_Ge220.dat b/chxtools/X-ray_database/rc_Ge220.dat new file mode 100755 index 0000000..63450a3 --- /dev/null +++ b/chxtools/X-ray_database/rc_Ge220.dat @@ -0,0 +1,18 @@ +% rocking curve width [FWHM] for Ge220 +% Energy(eV), calculated with XOP Xcrystal 1.2 +% temperature factor 1, no miscut of mosaicity +6000 91.8 +7000 75.4 +8000 63.9 +9000 55.1 +10000 47.9 +11000 36.9 +12000 34.6 +13000 34.2 +14000 32.9 +16000 30.1 +18000 27.5 +20000 25 +22000 22.9 +24000 21.1 +27000 18.8 \ No newline at end of file diff --git a/chxtools/X-ray_database/rc_Si111.dat b/chxtools/X-ray_database/rc_Si111.dat new file mode 100755 index 0000000..8b460e7 --- /dev/null +++ b/chxtools/X-ray_database/rc_Si111.dat @@ -0,0 +1,17 @@ +% rocking curve width [FWHM] for Si111 +% Energy(eV), calculated with XOP Xcrystal 1.2 +% temperature factor 1, no miscut of mosaicity +6000 50.1 +7000 42.9 +8000 37.1 +9000 32.7 +10000 29.3 +11000 26.4 +12000 24.0 +14000 20.4 +16000 17.8 +18000 15.8 +20000 14.2 +22000 12.9 +24000 11.8 +27000 10.5 \ No newline at end of file diff --git a/chxtools/X-ray_database/rc_Si220.dat b/chxtools/X-ray_database/rc_Si220.dat new file mode 100755 index 0000000..2801cbe --- /dev/null +++ b/chxtools/X-ray_database/rc_Si220.dat @@ -0,0 +1,18 @@ +% rocking curve width [FWHM] for Si220 +% Energy(eV), calculated with XOP Xcrystal 1.2 +% temperature factor 1, no miscut of mosaicity +6000 40.2 +7000 33.0 +8000 28.0 +9000 24.5 +10000 21.8 +11000 19.5 +12000 17.7 +13000 16.2 +14000 15.0 +16000 13.0 +18000 11.4 +20000 10.5 +22000 9.4 +24000 8.6 +27000 7.6 \ No newline at end of file diff --git a/chxtools/xfuncs.py b/chxtools/xfuncs.py new file mode 100755 index 0000000..5133686 --- /dev/null +++ b/chxtools/xfuncs.py @@ -0,0 +1,493 @@ +# -*- coding: utf-8 -*- +""" +Created on Fri Apr 05 16:19:42 2013 +package contains standard x-ray related functions. Needs to be linked to database!!! +@author: lwiegart +version 0.1: included help function in all macros [12/01/2014] +version 0.1.1: added get_gap & get_Es +version 0.1.2: added get_EBragg +version 0.1.3: fixed error messages in get_gap and get_Es +version 0.1.4: added lattice spacings for Si111 and Si220 @80K (from XOP) (02/26/2015) +version 0.2.0: (this file) fixed some problems wiht arrays as inputs, e.g. in get_gap + and changed the help files to use the standard python 'help' and docstring functions; + added xfuncs_exeption class for handling xfuncs specific exeptions within python (03/23/2015) + added get_pinflux: calculates photon flux from photo current from pin diode +""" + +import pylab as pl +import numpy as np +from os import listdir +from os.path import isfile, join +import re + +# path to X-ray data files +datapath='/nfs/xf11id/shared/xfuncs/X-ray_database/' + + +def get_Lambda(E,u='SI'): + """ + calculates X-ray wavelength as a function of Energy [keV] in optional units. + Syntax: getLambda(E,u), + where E=X-ray energy; optional: u= 'A','nm','um','cm','mm','m','SI' (='m'), default in the absence of u: 'SI' + + """ + hPlank=6.62606876e-34; + cvac=2.99792458e8; + Qelectron=1.602176463e-19; + scale=1 + #l=hPlank*cvac/(E*1000*Qelectron) + l=hPlank*cvac/(E*1000*Qelectron); + if u is 'A': + scale=1e10;return l*scale # Angstroem + elif u is 'nm': + scale=1e9; return l*scale # nm + elif u is 'um': + scale=1e6; return l*scale # um + elif u is 'mm': + scale=1e3; return l*scale # mm + elif u is 'cm': + scale=1e2; return l*scale # cm + elif u is 'm' or u is 'SI': + scale=1; return l*scale + else: + print 'invalid option, type "get_Lambda(\'?\')" for available options and syntax' + + +def get_saxsQ(theta,E=8): + """ + written by LW 13/03/2008. + Calculates Q value for SAXS experiments [1/A], + input parameters: scattering angle theta [deg] (not theta/2!!!), + X-ray energy in keV (default: 8keV) function is vector compatible + calling sequence: get_saxsQ(theta,E) + """ + lam=get_Lambda(E,'A') + return 4*np.pi/lam*np.sin(np.rad2deg(theta/2)); + +def get_ac(material,E=8): + """ + by LW 10/03/2010 + function calculates the critical angle for total external reflection as a function of + the material and the X-ray energy according to ac=sqrt(2*delta) + index of refraction is a .dat file from http://henke.lbl.gov/optical_constants/getdb2.html + (energy range: 2-30keV,delete the header % lines, name the file n_material.dat) % + calling sequence: ac=get_ac(material,E) where ac: critial angle in degrees, E [keV] (default: 8keV) + type get_ac(\'materilal?\') to show list of supported materials" + """ + + #get list_of supported materials from data file directory: + xdatafiles = [ f for f in listdir(datapath) if isfile(join(datapath,f)) ] + name=[] + for i in range(0, np.size(xdatafiles)): + m=re.search('(?<=n_)\w+', xdatafiles[i]) + if m is not None: + name.append(m.group(0)) + + E=np.array(E) + if material in name: + loadn=datapath+'n_'+material+'.dat' + n=pl.loadtxt(loadn,comments='%') + if np.min(E)>=np.min(n[:,0]/1000) and np.max(E)<=np.max(n[:,0]/1000): + d=np.interp(E*1000,n[:,0],n[:,1]) + return np.degrees(np.sqrt(2*d)) + else: print 'error: energy '+"%3.4f" %E +'[keV] out of range ('+"%3.4f" % np.min(n[:,0]/1000)+'==np.min(n[:,0]/1000) and np.max(E)<=np.max(n[:,0]/1000): + d=np.interp(E*1000,n[:,0],n[:,1]) + b=np.interp(E*1000,n[:,0],n[:,2]) + return d-1j*b + else: print 'error: energy '+"%3.4f" %E +'[keV] out of range ('+"%3.4f" % np.min(n[:,0]/1000)+'==np.min(m[:,0]/1000) and np.max(E)<=np.max(m[:,0]/1000): + mu=np.interp(E*1000,m[:,0],m[:,1]) + return mu + else: print 'error: energy '+"%3.4f" %E +'[keV] out of range ('+"%3.4f" % np.min(m[:,0]/1000)+'==np.min(n[:,0]/1000) and np.max(E)<=np.max(n[:,0]/1000): + b=np.interp(E*1000,n[:,0],n[:,2]) + mu=4*np.pi/get_Lambda(E,'um')*b; + return np.exp(-mu*l); + else: print 'error: energy '+"%3.4f" %E +'[keV] out of range ('+"%3.4f" % np.min(n[:,0]/1000)+'= don't check + E=np.array(E) + lam=get_Lambda(E,'A') + if reflection in reflstr: + ind=reflstr.index(reflection) + print reflstr[ind] +': d_{hkl}=' + "%3.4f" %dspace[ind] +'A I/I_o='+ "%3.4f" %Irel[ind] + theta=np.degrees(np.arcsin(lam/2/dspace[ind])) + ds=[];I=[] + for l in range(0,np.size(theta)): + ds.append(dspace[ind]) + I.append(Irel[ind]) + res=np.array([theta,np.array(ds),np.array(I)]) + return res.T + elif reflection=='reflections?': + print 'List of available reflections (T=25C):' + print reflstr + else: print 'error: reflection not found. Type get_Bragg("reflections?") for list of available reflections.' + else: print 'error: reflection has to be a string and E needs to be numeric. Type get_Bragg? for help' + +def get_EBragg(reflection,theta_Bragg=12.0): + """ + by LW 17/03/2010 + function returns the X-ray energy [keV] of a given crystal and Bragg reflection. + Calling sequence: EBragg=get_EBragg(reflection,theta_Bragg (default: 12deg)), thetaB(1)=Bragg angle[deg.] thetaB(2)=dhkl [A], thetaB(3)=I/Io [%]. + E: x-ray energy in keV (can be an array of energies), + reflection: string, e.g. 'Si111'. Reflections implemented from http://database.iem.ac.ru/mincryst, T=25C or calculated from XOP, e.g. for Si111 and Si220 @80K + type get_Bragg(\'reflections?\') for a list of currently availabel materials + """ + reflstr=['Si111cryo','Si220cryo','Si111', 'Si220', 'Si113', 'Si224', 'Si331', 'Si400','Ge111', 'Ge220', 'Ge113', 'Ge224', 'Ge331', 'Ge620', 'Ge531', 'Ge400', 'Ge115', 'Ge335','Ge440', 'Ge444', 'Ge333', 'C111', 'C220'] + dspace=np.array([3.13379852,1.91905183,3.13542,1.92004,1.63742,1.10854,1.24589,1.35767,3.26627,2.00018,1.70576,1.15480,1.29789,0.89451,0.95627,1.41434,1.08876,0.86274,1.00009,0.81657,1.08876,2.05929,1.26105]) + Irel=np.array([100,67.80,40.50,23.80,16.60,10.90,100,73.80,44.10,23.10,17.00,15.90,15.70,11.50,9.80,8.50,8.20,7.30,3.30,100,39.00]) + # constants needed: + hPlank=6.62606876e-34 + cvac=2.99792458e8 + Qelectron=1.602176463e-19 + + if isinstance(reflection, basestring): # and all(isinstance(E, (int, long, float, complex)) for item in [E,E]): # <- bug in python: check for E is numeric works in standalone function, but not in this package => don't check + theta_Bragg=np.array(theta_Bragg) + if reflection in reflstr: + ind=reflstr.index(reflection) + #print reflstr[ind] +': d_{hkl}=' + "%3.4f" %dspace[ind] +'A I/I_o='+ "%3.4f" %Irel[ind] + ds=[];I=[] + for l in range(0,np.size(theta_Bragg)): + ds.append(dspace[ind]) + I.append(Irel[ind]) + dspace=np.array(ds) + lam=2*dspace*np.sin(theta_Bragg/180*np.pi) + EthetaB=hPlank*cvac/(lam*Qelectron)*1e7; + return EthetaB.T + elif reflection=='reflections?': + print 'List of available reflections (T=25C):' + print reflstr + else: print 'error: reflection not found. Type get_EBragg("reflections?") for list of available reflections.' + + else: print 'error: reflection has to be a string and E needs to be numeric. Type get_Bragg? for help' + + +def get_Qpixel(center=[0,0],cord=[100,100],dis=1000,ps=75,E=8): + """ + written by LW 13/03/2008. + calculates Q [1/A] value for SAXS experiments from detector position, + input parameters: position of the direct beam [x,y] in pixel numbers, pixel coordinate to calculte Q [x y], + sample detector distance in mm, pixel size [um], X-ray energy in keV. + function is vector compatible for parameters dis OR ps OR E. + calling sequence: get_Qpixel([xc,yc],[x,y],dis,ps,E) + """ + center=np.array(center);cord=np.array(cord);dis=np.array(dis);ps=np.array(ps);E=np.array(E) + lam=get_Lambda(E,'A') + xc=center[0] + yc=center[1] + x=cord[0] + y=cord[1] + ps=ps/1000 #convert pixel size to mm + #real space distance on the CCD [mm]: + u=np.sqrt(((x-xc)**2+(y-yc)**2))*ps + #wavevector transfer [1/A] + return 4*np.pi/lam*np.sin(np.arctan(u/dis/2)) + +def get_2theta(Qxy, E=8): + """ + by LW 16/06/2005 + Returns the 2theta angle [deg] as a function of the input prameters Qxy [1/A] and Energy. + Type get_2theta(Qxy [1/A], E [keV] (default: 8keV) ). This function is vector compatible. + """ + Qxy=np.array(Qxy);E=np.array(E) + lam=get_Lambda(E,'A') + return np.degrees(2*np.arcsin(Qxy/(4*np.pi)*lam)) + +def get_Gam(Qz,alpha_i=.12,E=8): + hlpstr="by sof 01/12/2003 Returns the angle Gamma (out-of-plane angle in GIXD) defined in terms of Qz, the incident angle and the energy of the X-Ray beam. Type getGam(Qz [1/A], Incident Angle [deg] (default: 0.12deg) , E[keV] (default:8keV)), This function is vector compatible. Type get_Gam(\'?\') for help" + if Qz=='?': + print hlpstr + else: + Qz=np.array(Qz);alpha_i=np.array(alpha_i);E=np.array(E) + lam=get_Lambda(E,'A') + return np.degrees(lam*Qz/(2*np.pi)-np.sin(alpha_i)) + +def get_Qll(Ty,alpha_i=.12,d=1000,E=8): + hlpstr="LW 26-01-2005 Function returns the parallel wavevector transfer in GI-XPCS geometry [cm^-1]. Type: get_Qll(Ty[mm],alpha_i[deg] (default: 0.12deg), d [mm] (default: 1000mm),E[keV] (default:8keV))=>qll[cm^-1]; type get_Qll(\'?\') for help" + if Ty=='?': + print hlpstr + else: + Ty=np.array(Ty);alpha_i=np.array(alpha_i);E=np.array(E) + lam=get_Lambda(E,'A') + af=np.arctan((d*np.tan(np.deg2rad(alpha_i))+Ty)/d) + return (2*np.pi/lam)*(np.cos(np.deg2rad(alpha_i))-np.cos(af))*1e8 + +def get_Qxy(theta,E=8): + hlpstr="sof 26/11/2003 To return for in plane X-ray scattering the parallel wavevector transfer in 1/A. Type get_Qxy(FULL scattering angle [deg], E [keV] (default:8keV), the function returns the Q vector [1/A] in the surface plane. Angle measured in surface from specular direction! This function is vector compatible. Type get_QXY(\'?\') for help." + if theta=='?': + print hlpstr + else: + theta=np.array(theta);E=np.array(E) + lam=get_Lambda(E,'A') + return 4*np.pi*np.sin(np.deg2rad(theta)/2)/lam + +def get_Qz(Gam,alpha_i=.12,E=8): + hlpstr="function by sof 01/12/2003 Returns the Qz z-component of wavevector transfer defined in terms of the incident and measured angles and the energy of the X-Ray beam. Type get_Qz(Gam [deg], alpha_i [deg] (default: 0.12deg), E[keV] (default: 8keV)). This function is vector compatible. Type get_Qz(\'?\') for help." + if Gam=='?': + print hlpstr + else: + E=np.array(E);Gam=np.deg2rad(np.array(Gam));alpha_i=np.deg2rad(np.array(alpha_i)) + lam=get_Lambda(E,'A') + return 2*np.pi*(np.sin(Gam)+np.sin(alpha_i))/lam + +def ch2deg(chn,channel_per_degree=100,chOff=0): + """ + LW 08-07-2005 + function converts the PSD channel (chn) into angles [deg], + needed are the calibration parameters channels/deg (channel_per_degree) + and the channel number of the direct beam (chOff). + Calling sequence: ch2deg(chan,channel_per_degree (default: 100),chOff (default=0) -> corresponding angle [deg]. + Function is vector compatible. + """ + chn=np.array(chn);channel_per_degree=np.array(channel_per_degree);chOff=np.array(chOff) + return (chn-chOff)/channel_per_degree + +def get_Vineyard(Qz,E=8,ra0=1): + """ + by LW 20/07/2006 + function calculates the Vineyard (transmission) Function for a given (range) of Qz(s) + and given X-ray energy and scattering length density ra0 of the subphase media. + Type: getVineyard(Qz [A], E [keV] (default: 8keV), ra0 [SI] (default: 1 ). + """ + lam=get_Lambda(E,'A') + Qc=4*np.pi*np.sin(np.sqrt(np.pi*ra0)*lam/np.pi)/lam + rx=Qz/Qc + V=np.ones(np.size(Qz)) + for i in range(0,np.size(Qz)): + if rx[i]<=1: + V[i]=2*rx[i] + else: V[i]=2*rx[i]/(rx[i]+np.sqrt(rx[i]**2-1)) + return V + +def get_gap(E,harmonic=3,ID='CHX_IVU20_12202014'): + """ + by LW 12/03/2014, function calculates the undulator gap for a requested energy + and harmonic based on magnetic measurement data in the database + type get_gap(E [kev], harmonic [integer] (default=3), id (default+'CHX_IVU20_12202014')); + E can be an array of energies. Type get_gap\"ID?\") for a list of available magnetic datasets. + """ + #get list_of available magnetic measurements from data file directory: + xdatafiles = [ f for f in listdir(datapath) if isfile(join(datapath,f)) ] + name=[] + for i in range(0, np.size(xdatafiles)): + m=re.search('(?<=id_)\w+', xdatafiles[i]) + if m is not None: + name.append(m.group(0)) + + if E=='ID?': + print 'list of available magnetic measurements (based on data files in directory '+datapath+':' + print name + else: + E=np.array(E)*1.0 + harm_check(harmonic) + if ID in name: + loadn=datapath+'id_'+ID+'.dat' + magdat=pl.loadtxt(loadn,comments='%') + #harmonic=harmonic*1.0 + if np.min(E/harmonic)>=np.min(magdat[:,2]) and np.max(E/harmonic)<=np.max(magdat[:,2]): + gap=np.interp(E/harmonic,magdat[:,2],magdat[:,0]) + return gap + # this else should be a warning only and should return NaN + else: raise xfuncs_Exception ('error: energy '+"%3.4f" %E +'[keV] out of range for requested harmonic number, gap limit: ('+"%3.4f" % np.min(magdat[:,0])+'==np.min(magdat[:,0]) and np.max(gap)<=np.max(magdat[:,0]): + Es=np.interp(gap,magdat[:,0],magdat[:,2]) + Eharmonics=np.array([harmonic,harmonic*Es]) + return Eharmonics.T + else: print 'error: gap '+"%3.4f" % gap +'[mm] out of range for gap ('+"%3.4f" % np.min(magdat[:,0])+'= PhElAbsCross_si.dat in database + assumes Silicon as material as other materials would be pretty exotic + calling sequence: get_pinflux(current,Energy,thickness=300) + current: current [A] + Energy: X-ray energy [keV] + thickness: Si diode thickness [um] + """ + # some conversions and contstants: + rho_Si=2.329 # density of Si in g/cm^3!!! + epsilon=3.66 # energy for creation of electron-hole pair in Si [eV] + thickness=thickness/1.0E4 #conversion to cm + # read datafile with scattering cross section: + loadn=datapath+'PhElAbsCross_Si.dat' + crossdat=pl.loadtxt(loadn,comments='%') + # check for energy range: + xmin=min(crossdat[:,0])*1E3 + xmax=max(crossdat[:,0])*1E3 + Energy=np.array(Energy)*1.0 + current=np.array(current)*1.0 + if np.max(Energy) > xmax or np.min(Energy) =1 (number of undulator harmonics) + calling sequence: harm_check(harm_n), where harm_n is a single value or list of values + function raises an exception is harm_n does contain values other than integers >=1 + """ + state=True + + if np.all(np.array(harm_n)>=1)!=True: + raise xfuncs_Exception("Type Error: Harmonic numbers need to be >=1!") + + try: + list(harm_n) # b is the list to be checked + for i in list(harm_n): + #print isinstance(i,int) + state=state*isinstance(i,int) + except: # check for b being a single integer + try: + state=state*isinstance(harm_n, int) + #print isinstance(harm_n, int) + except: pass + + if state !=True: + raise xfuncs_Exception("Type Error: Harmonic numbers need to be integers >=1!")