getScatterLength
contains data for neutron scattering lengths of the elements and their isotopes taken from http://www.ncnr.nist.gov/resources/n-lengths/list.html. Parameter name
should be given as in the corresponding table. getScatterFactor
contains data for X-ray scattering factors of the elements and their isotopes taken from Waasmaier et al., 1995. Parameter name
should be given as in table 1. The atomic scattering factor is calculated using the method developed by Waasmaier et al. that implies approximation by a function
$$f(s)=a_1 * exp(-b_1 s) + a_2 * exp(-b_2 s) + a_3 * exp(-b_3 s) + a_4 * exp(-b_4 s) + c$$, with $s = (\frac{Q}{4\pi})^2$.
getBase()
function contains information about fractional coordinates for certain simple structure. Parameter name
can be:
"Cu" to specify fractional coordinates of atoms in monoatomic fcc lattice,
"Fe" to specify fractional coordinates of atoms in monoatomic bcc lattice,
"Na" to specify fractional coordinates of Na atoms in NaCl rock salt structure,
"Cl" to specify fractional coordinates of Cl atoms in NaCl rock salt structure,
"Ca" to specify fractional coordinates of Ca atoms in CaTiO3 ideal perovskite structure,
"Ti" to specify fractional coordinates of Ti atoms in CaTiO3 ideal perovskite structure,
"O3" to specify fractional coordinates of O atoms in CaTiO3 ideal perovskite structure,
"Mg" to specify fractional coordinates of atoms in monoatomic hcp lattice,
"Zn" to specify fractional coordinates of Zn atoms in ZnS wurtzite structure,
"S" to specify fractional coordinates of S atoms in ZnS wurtzite structure.