R/getScatterLength.R

In nanop: Tools for Nanoparticle Simulation and Calculation of PDF and Total Scattering Structure Function

getScatterLength <- function(name){

scL <- switch(name,
	"H"=-3.739,
	"1H"=-3.7406,
	"2H"=6.671,
	"3H"=4.792,
	"He"=3.26,
	"3He"=5.74,
	"4He"=3.26,
	"Li"=-1.9,
	"6Li"=2.00,
	"7Li"=-2.22,
	"Be"=7.79,
	"B"=5.30,
	"10B"=-0.1,
	"11B"=6.65,
	"C"=6.646,
	"12C"=6.6511,
	"13C"=6.19,
	"N"=9.36,
	"14N"=9.37,
	"15N"=6.44,
	"O"=5.803,
	"16O"=5.803,
	"17O"=5.78,
	"18O"=5.84,
	"F"=5.654,
	"Ne"=4.566,
	"20Ne"=4.631,
	"21Ne"=6.66,
	"22Ne"=3.87,
	"Na"=3.63,
	"Mg"=5.375,
	"24Mg"=5.66,
	"25Mg"=3.62,
	"26Mg"=4.89,
	"Al"=3.449,
	"Si"=4.1491,
	"28Si"=4.107,
	"29Si"=4.7,
	"30Si"=4.58,
	"P"=5.13,
	"S"=2.847,
	"32S"=2.804,
	"33S"=4.74,
	"34S"=3.48,
	"36S"=3,
	"Cl"=9.577,
	"35Cl"=11.65,
	"37Cl"=3.08,
	"Ar"=1.909,
	"36Ar"=24.9,
	"38Ar"=3.5,
	"40Ar"=1.83,
	"K"=3.67,
	"39K"=3.74,
	"40K"=3,
	"41K"=2.69,
	"Ca"=4.7,
	"40Ca"=4.8,
	"42Ca"=3.36,
	"43Ca"=-1.56,
	"44Ca"=1.42,
	"46Ca"=3.6,
	"48Ca"=0.39,
	"Sc"=12.29,
	"Ti"=-3.438,
	"46Ti"=4.93,
	"47Ti"=3.63,
	"48Ti"=-6.08,
	"49Ti"=1.04,
	"50Ti"=6.18,
	"V"=-0.3824,
	"50V"=7.6,
	"51V"=-0.402,
	"Cr"=3.635,
	"50Cr"=-4.5,
	"52Cr"=4.92,
	"53Cr"=-4.2,
	"54Cr"=4.55,
	"Mn"=-3.73,
	"Fe"=9.45,
	"54Fe"=4.2,
	"56Fe"=9.94,
	"57Fe"=2.3,
	"58Fe"=15,
	"Co"=2.49,
	"Ni"=10.3,
	"58Ni"=14.4,
	"60Ni"=2.8,
	"61Ni"=7.6,
	"62Ni"=-8.7,
	"64Ni"=-0.37,
	"Cu"=7.718,
	"63Cu"=6.43,
	"65Cu"=10.61,
	"Zn"=5.68,
	"64Zn"=5.22,
	"66Zn"=5.97,
	"67Zn"=7.56,
	"68Zn"=6.03,
	"70Zn"=6,
	"Ga"=7.288,
	"69Ga"=7.88,
	"71Ga"=6.4,
	"Ge"=8.185,
	"70Ge"=10,
	"72Ge"=8.51,
	"73Ge"=5.02,
	"74Ge"=7.58,
	"76Ge"=8.2,
	"As"=6.58,
	"Se"=7.97,
	"74Se"=0.8,
	"76Se"=12.2,
	"77Se"=8.25,
	"78Se"=8.24,
	"80Se"=7.48,
	"82Se"=6.34,
	"Br"=6.795,
	"79Br"=6.8,
	"81Br"=6.79,
	"Kr"=7.81,
	"86Kr"=8.1,
	"Rb"=7.09,
	"85Rb"=7.03,
	"87Rb"=7.23,
	"Sr"=7.02,
	"84Sr"=7,
	"86Sr"=5.67,
	"87Sr"=7.4,
	"88Sr"=7.15,
	"Y"=7.75,
	"Zr"=7.16,
	"90Zr"=6.4,
	"91Zr"=8.7,
	"92Zr"=7.4,
	"94Zr"=8.2,
	"96Zr"=5.5,
	"Nb"=7.054,
	"Mo"=6.715,
	"92Mo"=6.91,
	"94Mo"=6.8,
	"95Mo"=6.91,
	"96Mo"=6.2,
	"97Mo"=7.24,
	"98Mo"=6.58,
	"100Mo"=6.73,
	"Tc"=6.8,
	"Ru"=7.03,
	"Rh"=5.88,
	"Pd"=5.91,
	"102Pd"=7.7,
	"104Pd"=7.7,
	"105Pd"=5.5,
	"106Pd"=6.4,
	"108Pd"=4.1,
	"110Pd"=7.7,
	"Ag"=5.922,
	"107Ag"=7.555,
	"109Ag"=4.165,
	"Cd"=4.87,
	"106Cd"=5,
	"108Cd"=5.4,
	"110Cd"=5.9,
	"111Cd"=6.5,
	"112Cd"=6.4,
	"113Cd"=-8.0,
	"114Cd"=7.5,
	"116Cd"=6.3,
	"In"=4.065,
	"113In"=5.39,
	"115In"=4.01,
	"Sn"=6.225,
	"112Sn"=6,
	"114Sn"=6.2,
	"115Sn"=6,
	"116Sn"=5.93,
	"117Sn"=6.48,
	"118Sn"=6.07,
	"119Sn"=6.12,
	"120Sn"=6.49,
	"122Sn"=5.74,
	"124Sn"=5.97,
	"Sb"=5.57,
	"121Sb"=5.71,
	"123Sb"=5.38,
	"Te"=5.8,
	"120Te"=5.3,
	"122Te"=3.8,
	"123Te"=-0.05,
	"124Te"=7.96,
	"125Te"=5.02,
	"126Te"=5.56,
	"128Te"=5.89,
	"130Te"=6.02,
	"I"=5.28,
	"Xe"=4.92,
	"Cs"=5.42,
	"Ba"=5.07,
	"130Ba"=-3.6,
	"132Ba"=7.8,
	"134Ba"=5.7,
	"135Ba"=4.67,
	"136Ba"=4.91,
	"137Ba"=6.83,
	"138Ba"=4.84,
	"La"=8.24,
	"138La"=8,
	"139La"=8.24,
	"Ce"=4.84,
	"136Ce"=5.8,
	"138Ce"=6.7,
	"140Ce"=4.84,
	"142Ce"=4.75,
	"Pr"=4.58,
	"Nd"=7.69,
	"142Nd"=7.7,
	"143Nd"=14,
	"144Nd"=2.8,
	"145Nd"=14,
	"146Nd"=8.7,
	"148Nd"=5.7,
	"150Nd"=5.3,
	"Pm"=12.6,
	"Sm"=0.80,
	"144Sm"=-3,
	"147Sm"=14,
	"148Sm"=-3,
	"149Sm"=-19.2,
	"150Sm"=14,
	"152Sm"=-5,
	"154Sm"=9.3,
	"Eu"=7.22,
	"151Eu"=6.13,
	"153Eu"=8.22,
	"Gd"=6.5,
	"152Gd"=10,
	"154Gd"=10,
	"155Gd"=6.0,
	"156Gd"=6.3,
	"157Gd"=-1.14,
	"158Gd"=9,
	"160Gd"=9.15,
	"Tb"=7.38,
	"Dy"=16.9,
	"156Dy"=6.1,
	"158Dy"=6,
	"160Dy"=6.7,
	"161Dy"=10.3,
	"162Dy"=-1.4,
	"163Dy"=5,
	"164Dy"=49.4,
	"Ho"=8.01,
	"Er"=7.79,
	"162Er"=8.8,
	"164Er"=8.2,
	"166Er"=10.6,
	"167Er"=3,
	"168Er"=7.4,
	"170Er"=9.6,
	"Tm"=7.07,
	"Yb"=12.43,
	"168Yb"=-4.07,
	"170Yb"=6.77,
	"171Yb"=9.66,
	"172Yb"=9.43,
	"173Yb"=9.56,
	"174Yb"=19.3,
	"176Yb"=8.72,
	"Lu"=7.21,
	"175Lu"=7.24,
	"176Lu"=6.1,
	"Hf"=7.7,
	"174Hf"=10.9,
	"176Hf"=6.61,
	"177Hf"=0.8,
	"178Hf"=5.9,
	"179Hf"=7.46,
	"180Hf"=13.2,
	"Ta"=6.91,
	"180Ta"=7,
	"181Ta"=6.91,
	"W"=4.86,
	"180W"=5,
	"182W"=6.97,
	"183W"=6.53,
	"184W"=7.48,
	"186W"=-0.72,
	"Re"=9.2,
	"185Re"=9,
	"187Re"=9.3,
	"Os"=10.7,
	"184Os"=10,
	"186Os"=11.6,
	"187Os"=10,
	"188Os"=7.6,
	"189Os"=10.7,
	"190Os"=11,
	"192Os"=11.5,
	"Ir"=10.6,
	"Pt"=9.6,
	"190Pt"=9,
	"192Pt"=9.9,
	"194Pt"=10.55,
	"195Pt"=8.83,
	"196Pt"=9.89,
	"198Pt"=7.8,
	"Au"=7.63,
	"Hg"=12.692,
	"196Hg"=30.3,
	"199Hg"=16.9,
	"Tl"=8.776,
	"203Tl"=6.99,
	"205Tl"=9.52,
	"Pb"=9.405,
	"204Pb"=9.9,
	"206Pb"=9.22,
	"207Pb"=9.28,
	"208Pb"=9.5,
	"Bi"=8.532,
	"Ra"=10.0,
	"Th"=10.31,
	"Pa"=9.1,
	"U"=8.417,
	"233U"=10.1,
	"234U"=12.4,
	"235U"=10.47,
	"238U"=8.402,
	"Np"=10.55,
	"238Pu"=14.1,
	"239Pu"=7.7,
	"240Pu"=3.5,
	"242Pu"=8.1,
	"Am"=8.3,
	"244Cm"=9.5,
	"246Cm"=9.3,
	"248Cm"=7.7
)

if(is.null(scL))
  stop("unknown atom name \n", immediate. = TRUE)
  
scL 

}