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getScatterFactor <- function(name){
#fpe <- read.table("scF.dat")
fpath <- system.file("extdata", "fpe.csv", package="nanop")
fpe <- read.csv(file = fpath, header = TRUE)
num <- switch(name,
"H"=1,
"H1-"=2,
"He"=3,
"Li"=4,
"Li1+"=5,
"Be"=6,
"Be2+"=7,
"B"=8,
"C"=9,
"Cval"=10,
"N"=11,
"O"=12,
"O1-"=13,
"O2-"=14,
"F"=15,
"F1-"=16,
"Ne"=17,
"Na"=18,
"Na1+"=19,
"Mg"=20,
"Mg2+"=21,
"Al"=22,
"Al3+"=23,
"Si"=24,
"Siva"=25,
"Si4+"=26,
"P"=27,
"S"=28,
"Cl"=29,
"Cl1-"=30,
"Ar"=31,
"K"=32,
"K1+"=33,
"Ca"=34,
"Ca2+"=35,
"Sc"=36,
"Sc3+"=37,
"Ti"=38,
"Ti2+"=39,
"Ti3+"=40,
"Ti4+"=41,
"V"=42,
"V2+"=43,
"V3+"=44,
"V5+"=45,
"Cr"=46,
"Cr2+"=47,
"Cr3+"=48,
"Mn"=49,
"Mn2+"=50,
"Mn3+"=51,
"Mn4+"=52,
"Fe"=53,
"Fe2+"=54,
"Fe3+"=55,
"Co"=56,
"Co2+"=57,
"Co3+"=58,
"Ni"=59,
"Ni2+"=60,
"Ni3+"=61,
"Cu"=62,
"Cu1+"=63,
"Cu2+"=64,
"Zn"=65,
"Zn2+"=66,
"Ga"=67,
"Ga3+"=68,
"Ge"=69,
"Ge4+"=70,
"As"=71,
"Se"=72,
"Br"=73,
"Br1-"=74,
"Kr"=75,
"Rb"=76,
"Rb1+"=77,
"Sr"=78,
"Sr2+"=79,
"Y"=80,
"Zr"=81,
"Zr4+"=82,
"Nb"=83,
"Nb3+"=84,
"Nb5+"=85,
"Mo"=86,
"Mo3+"=87,
"Mo5+"=88,
"Mo6+"=89,
"Tc"=90,
"Ru"=91,
"Ru3+"=92,
"Ru4+"=93,
"Rh"=94,
"Rh3+"=95,
"Rh4+"=96,
"Pd"=97,
"Pd2+"=98,
"Pd4+"=99,
"Ag"=100,
"Ag1+"=101,
"Ag2+"=102,
"Cd"=103,
"Cd2+"=104,
"In"=105,
"In3+"=106,
"Sn"=107,
"Sn2+"=108,
"Sn4+"=109,
"Sb"=110,
"Sb3+"=111,
"Sb5+"=112,
"Te"=113,
"I"=114,
"I1-"=115,
"Xe"=116,
"Cs"=117,
"Cs1+"=118,
"Ba"=119,
"Ba2+"=120,
"La"=121,
"La3+"=122,
"Ce"=123,
"Ce3+"=124,
"Ce4+"=125,
"Pr"=126,
"Pr3+"=127,
"Pr4+"=128,
"Nd"=129,
"Nd3+"=130,
"Pm"=131,
"Pm3+"=132,
"Sm"=133,
"Sm3+"=134,
"Eu"=135,
"Eu2+"=136,
"Eu3+"=137,
"Gd"=138,
"Gd3+"=139,
"Tb"=140,
"Tb3+"=141,
"Dy"=142,
"Dy3+"=143,
"Ho"=144,
"Ho3+"=145,
"Er"=146,
"Er3+"=147,
"Tm"=148,
"Tm3+"=149,
"Yb"=150,
"Yb2+"=151,
"Yb3+"=152,
"Lu"=153,
"Lu3+"=154,
"Hf"=155,
"Hf4+"=156,
"Ta"=157,
"Ta5+"=158,
"W"=159,
"W6+"=160,
"Re"=161,
"Os"=162,
"Os4+"=163,
"Ir"=164,
"Ir3+"=165,
"Ir4+"=166,
"Pt"=167,
"Pt2+"=168,
"Pt4+"=169,
"Au"=170,
"Au1+"=171,
"Au3+"=172,
"Hg"=173,
"Hg1+"=174,
"Hg2+"=175,
"Tl"=176,
"Tl1+"=177,
"Tl3+"=178,
"Pb"=179,
"Pb2+"=180,
"Pb4+"=181,
"Bi"=182,
"Bi3+"=183,
"Bi5+"=184,
"Po"=185,
"At"=186,
"Rn"=187,
"Fr"=188,
"Ra"=189,
"Ra2+"=190,
"Ac"=191,
"Ac3+"=192,
"Th"=193,
"Th4+"=194,
"Pa"=195,
"U"=196,
"U3+"=197,
"U4+"=198,
"U6+"=199,
"Np"=200,
"Np3+"=201,
"Np4+"=202,
"Np6+"=203,
"Pu"=204,
"Pu3+"=205,
"Pu4+"=206,
"Pu6+"=207,
"Am"=208,
"Cm"=209,
"Bk"=210,
"Cf"=211
)
if(is.null(num))
stop("unknown atom name \n", immediate. = TRUE)
scF <- fpe[num, ]
list(a1=scF$a1, a2=scF$a2, a3=scF$a3, a4=scF$a4, a5=scF$a5,
b1=scF$b1, b2=scF$b2, b3=scF$b3, b4=scF$b4, b5=scF$b5,
c=scF$c)
}
######################################################################################
scatterFactor <- function(scatterFactor, Q){
s <- (Q/(4*pi))^2
scatterFactor$a1*exp(-scatterFactor$b1*s) + scatterFactor$a2*exp(-scatterFactor$b2*s) +
scatterFactor$a3*exp(-scatterFactor$b3*s) + scatterFactor$a4*exp(-scatterFactor$b4*s) +
scatterFactor$a5*exp(-scatterFactor$b5*s) + scatterFactor$c
}
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