Contents: 1) Calculation method (for mixtures) 2) Important notice (for mixtures) 3) Description of the input parameters 1) Calculation method (for mixtures) ==================================== i) calculate attenuation mass coefficient for each elements by calling cross_calc ii) Calculate the weight composition wi of each element in the mixture by calling parse_mixture iii) The attenuation mass coefficient mu_m for the mixture is the averaged attenuation from the elements (mu_i): mu_m = Sum{ wi * mu_i } iv) Returns the value in the correspondent units: UNIT=3 (cm-1) returns density*mu_m UNIT=2 (cm2/g) returns mu_m UNIT=1 (cm2) returns mu_m*(MW/NA) being MW the molecular weight and NA the Avogadro's number. UNIT=0 (barns/at) returns mu_m*(MW/NA)*1e24 The MW (molecular weight) is MW = Sum { fi * Ai), being Ai the atomic weight of the i-th element and fi the number of atoms of the i-th type in the molecule. 2) Important notice (for mixtures) ================================== The attenuation coefficient is dependent on the fractional weigths, so the result is independent if how the mixture is defined, either i) as a function of the weight fractions ii) as a molecular mixture. Therefore, water can be either defined as "H2O" (molecule) or "H(0.11)O(0.89)" (weight). However, for calculating the cross section of the mixture (UNIT = 0 or 1) the molecular weigth enters in the calculation, and this value is different depending how the mixture is defined, because DABAX does not know the molecular weight, but calculates it from the mixture formula: For example, for water: i) Molecular weight (H2O): 18.015280 ii) Molecular weight (H(0.11)O(0.89)): 14.350339 THEREFORE, FOR CROSS SECTIONS (UNIT=0,1), THE MIXTURE SHOULD BE DEFINED IN ITS MOLECULAR FORM (like "H2O") AND NOT IN ITS WEIGHT FRACTION (like "H(0.11)O(0.89)"). PLEASE NOTE THAT THE PRE-DEFINED COMPOUNDS (IN DABAX FILE Compounds.dat CONTAIN THE MIXTURE FORMULA, AND IN SOME CASES (THE COMPOUNDS OBTAINED FROM NIST DATABASE) THE MOLECULAR FORMULA IS NOT PRESENT (ONLY WEIGHT FORMULA) THEREFORE THE CROSS SECTION VALUES (UNIT=0,1) MAY BE WRONG. 3) Description of the input parameters ====================================== datasets: Select a DABAX file from where the Photon-Atom Cross section will be read. The "all" option is also available, and in this case all datasets are used (useful for comparisons). material: Select the desired material type. Three options are available: a) Element(formula) calculation for a single element. b) Mixture(formula) calculation for a compound or a mixture. The user defines the mixture formula. The syntaxis is the following: string with the chemical formula of the compound(s) with their weight fraction between parenthesis. Examples: H20 SiO2(0.807)B2O3(0.129)Na2O(0.038)Al2O3(0.022)K2O(0.004) H2O(0.99)Cl2(0.01) H(0.11189834)O(0.88810166) c) Mixture(table) calculation for a compound or a mixture defined in the included mixture-table (from dabax file Compounds.dat) table: Compound table, only available if the c) option in material is chosen. formula: The element or compound or mixture formula, depending the "material" selection. calculate: type the calculation magnitude. The typed word will be compared with the magnitude name in the DABAX file, and if they match, the corresponding data are loaded. The "all" option is also available, and in this case all datasets are used (useful for comparisons). Energy [eV] grid: the abscissas values for the calculations. Two options are available: a) Standard, which is the energy grid defined in the DABAX file read in first place. b) User-defined, with the parameters described below. c) Single-value, with the energy to be entered in "Starting Energy [eV]" box. Stating Energy [eV]: the initial energy value (only available if either b) or c) is chosen in the "Energy [eV] grid" entry. To: the last energy value (only available if b) is chosen in the "Energy [eV] grid" entry. Number of points: the number of energy points (only available if b) is chosen in the "sin_theta/lambda grid" entry. Units: the units in which the Cross Sections are presented