atomic_scattering

This function retrieves the atomic scattering factor vs 2theta using the 11-coeff parameters from Waasmaier&Kirfel, 1995
This function calculates the 2theta dependent x-ray scattering form factor for element in Atom_label
Atom name
atom_nr,charge,weight,debye-waller factor
Whatwhatwhat?

This function retrieves the atomic scattering factor vs 2theta using the 11-coeff parameters from Waasmaier&Kirfel, 1995

function f = atomic_scattering_factors(Atom_label,lambda,twotheta,Biso,varargin)

if ~iscell(Atom_label)
    Atom_label={Atom_label};
end

if size(Atom_label{1},2)>1
    Atom_label{1}(2:end)=lower(Atom_label{1}(2:end));
end

ind0=cell2mat(regexp(Atom_label,'0'));
if numel(ind0)>0
    Atom_label{1}(ind0)=[];
else

    if ismember(Atom_label,{'Li','Na','K','Cs'})
        Atom_label=strcat(Atom_label,'1+');
    elseif ismember(Atom_label,{'Mg','Ca','Sr','Ba','Cu'})
        Atom_label=strcat(Atom_label,'2+');
    end

    if strncmp(Atom_label,{'Nc'},1)
        if strncmpi(Atom_label,{'Nc'},2)
            %disp('Treating Nc as N')
            Atom_label={'N'};
        elseif strncmpi(Atom_label,{'Na'},2)
            %disp('Treating Nc as N')
            Atom_label={'Na1+'};
        end
    end

This function calculates the 2theta dependent x-ray scattering form factor for element in Atom_label

    if strcmp(Atom_label,{'Al'})
        %disp('Treating Al as Al1.5+')
        Atom_label={'Al1.5+'};
    end
    if strcmp(Atom_label,{'Alt'})
        %disp('Treating Al as Al1.5+')
        Atom_label={'Al1.5+'};
    end
    if strcmp(Atom_label,{'Si'})
        %disp('Treating Si as Si2+')
        Atom_label={'Si2+'};
    end
    if strcmp(Atom_label,{'Mgo'})
        %disp('Treating Mgo as Mg1+')
        Atom_label={'Mg1+'};
    end
    if strcmp(Atom_label,{'Mgh'})
        %disp('Treating Mgo as Mg1+')
        Atom_label={'Mg1+'};
    end
    if strcmp(Atom_label,{'Feo'})
        %disp('Treating Feo as Fe1.5+')
        Atom_label={'Fe1.5+'};
    end
    if strcmp(Atom_label,{'Fet'})
        %disp('Treating Feo as Fe1.5+')
        Atom_label={'Fe1.5+'};
    end
    if strcmp(Atom_label,{'Fe'})
        %disp('Treating Feo as Fe1.5+')
        Atom_label={'Fe1.5+'};
    end


    if strncmp(Atom_label,{'Oh'},2)
        %disp('Treating Oh as O1-')
        Atom_label={'O1-'};
    elseif strcmp(Atom_label,{'Oapical'})
        %disp('Treating Oapical as O1-')
        Atom_label={'O1-'};
    elseif strcmp(Atom_label,{'Obasal'}) %|| strcmp(Atom_label,{'O'})
        %disp('Treating Obasal as O1-')
        Atom_label={'O1-'};
    elseif strcmp(Atom_label,{'Omg'}) || strncmp(Atom_label,{'Oa'},2) || strncmp(Atom_label,{'Od'},2) || strncmp(Atom_label,{'Os'},2)...
            || strncmp(Atom_label,{'Ob'},2) || strncmp(Atom_label,{'Op'},2)
        %disp('Treating Obasal as O1-')
        Atom_label={'O1-'};
    elseif strcmp(Atom_label,{'OEF'})
        %disp('Treating OEdelamn/Favejee as O1-')
        Atom_label={'O1-'};
    elseif strncmpi(Atom_label,{'Ow'},2)
        %disp('Treating Owx as uncharged O')
        Atom_label={'O'};
    elseif strncmpi(Atom_label,{'Oc'},2)
        %disp('Treating Owx as uncharged O')
        Atom_label={'O'};
    elseif strncmpi(Atom_label,{'O'},1)
        %disp('Treating Owx as uncharged O')
        Atom_label={'O1-'};
    end

    if strncmpi(Atom_label,{'H'},1)
        if strncmpi(Atom_label,{'HEF'},2)
            %disp('Treating HEdelamn/Favejee as uncharged H')
            Atom_label={'H'};
        elseif strncmpi(Atom_label,{'Hw'},2)
            %disp('Treating HEdelamn/Favejee as uncharged H')
            Atom_label={'H'};
        elseif strncmpi(Atom_label,{'Hc'},2)
            %disp('Treating Hc as a neutral H')
            Atom_label={'H'};
        elseif strncmp(Atom_label,{'Hx'},1) && size(Atom_label,2) > 1
            if isnumeric(Atom_label(2))
                %disp('Treating Hx as uncharged H')
                Atom_label={'H'};
            elseif strncmpi(Atom_label,{'Hw'},2)
                Atom_label={'H'};
            end
        else
            %disp('Treating H as a neutral H')
            Atom_label={'H'};
        end
    end

    if strncmp(Atom_label,{'C'},1)
        if strncmpi(Atom_label,{'Cl'},2)
            %disp('Treating Cl as Cl1-')
            Atom_label={'Cl1-'};
        elseif strncmpi(Atom_label,{'Cs'},2)
            %disp('Treating Cl as Cl1-')
            Atom_label={'Cs1+'};
        elseif strncmpi(Atom_label,{'Ca'},2)
            %disp('Treating Cl as Cl1-')
            Atom_label={'Ca2+'};
        elseif strncmpi(Atom_label,{'Cc'},2)
            %disp('Treating Cc as C')
            Atom_label={'C'};
        else
            %disp('Treating Cx as uncharged C')
            Atom_label={'C'};
        end
    end

    if strncmp(Atom_label,{'H2O'},3)
        %disp('Treating H2O as a single particle H2O')
        Atom_label={'H2O'};
    end

    if strncmpi(Atom_label,{'Br'},2)
        %disp('Treating Nc as N')
        Atom_label={'Br1-'};
    end

end

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Atom name

Waasmaier_Kirfel_label={...
    'H';...
    'H1-';...
    'He';...
    'Li';...
    'Li1+';...
    'Be';...
    'Be2+';...
    'B';...
    'C';...
    'Cval';...
    'N';...
    'O';...
    'O1-';...
    'O2-';...
    'OH1-';...
    'F';...
    'F1-';...
    'H2O';...
    'Ne';...
    'Na';...
    'Na1+';...
    'Mg';...
    'Mg1+';...
    'Mg2+';...
    'Al';...
    'Al1.5+';...
    'Al3+';...
    'Si';...
    'Siva';...
    'Si2+';...
    'Si4+';...
    'P';...
    'S';...
    'Cl';...
    'Cl1-';...
    'Ar';...
    'K';...
    'K1+';...
    'Ca';...
    'Ca2+';...
    'Sc';...
    'Sc3+';...
    'Ti';...
    'Ti2+';...
    'Ti3+';...
    'Ti4+';...
    'V';...
    'V2+';...
    'V3+';...
    'V5+';...
    'Cr';...
    'Cr2+';...
    'Cr3+';...
    'Mn';...
    'Mn2+';...
    'Mn3+';...
    'Mn4+';...
    'Fe';...
    'Fe1.5+';...
    'Fe2+';...
    'Fe3+';...
    'Co';...
    'Co2+';...
    'Co3+';...
    'Ni';...
    'Ni2+';...
    'Ni3+';...
    'Cu';...
    'Cu1+';...
    'Cu2+';...
    'Zn';...
    'Zn2+';...
    'Ga';...
    'Ga3+';...
    'Ge';...
    'Ge4+';...
    'As';...
    'Glycol';...
    'Se';...
    'Br';...
    'Br1-';...
    'Kr';...
    'Rb';...
    'Rb1+';...
    'Sr';...
    'Sr2+';...
    'Y';...
    'Zr';...
    'Zr4+';...
    'Nb';...
    'Nb3+';...
    'Nb5+';...
    'Mo';...
    'Mo3+';...
    'Mo5+';...
    'Mo6+';...
    'Tc';...
    'Ru';...
    'Ru3+';...
    'Ru4+';...
    'Rh';...
    'Rh3+';...
    'Rh4+';...
    'Pd';...
    'Pd2+';...
    'Pd4+';...
    'Ag';...
    'Ag1+';...
    'Ag2+';...
    'Cd';...
    'Cd2+';...
    'In';...
    'In3+';...
    'Sn';...
    'Sn2+';...
    'Sn4+';...
    'Sb';...
    'Sb3+';...
    'Sb5+';...
    'Te';...
    'I';...
    'I1-';...
    'Xe';...
    'Cs';...
    'Cs1+';...
    'Ba';...
    'Ba2+';...
    'La';...
    'La3+';...
    'Ce';...
    'Ce3+';...
    'Ce4+';...
    'Pr';...
    'Pr3+';...
    'Pr4+';...
    'Nd';...
    'Nd3+';...
    'Pm';...
    'Pm3+';...
    'Sm';...
    'Sm3+';...
    'Eu';...
    'Eu2+';...
    'Eu3+';...
    'Gd';...
    'Gd3+';...
    'Tb';...
    'Tb3+';...
    'Dy';...
    'Dy3+';...
    'Ho';...
    'Ho3+';...
    'Er';...
    'Er3+';...
    'Tm';...
    'Tm3+';...
    'Yb';...
    'Yb2+';...
    'Yb3+';...
    'Lu';...
    'Lu3+';...
    'Hf';...
    'Hf4+';...
    'Ta';...
    'Ta5+';...
    'W';...
    'W6+';...
    'Re';...
    'Os';...
    'Os4+';...
    'Ir';...
    'Ir3+';...
    'Ir4+';...
    'Pt';...
    'Pt2+';...
    'Pt4+';...
    'Au';...
    'Au1+';...
    'Au3+';...
    'Hg';...
    'Hg1+';...
    'Hg2+';...
    'Tl';...
    'Tl1+';...
    'Tl3+';...
    'Pb';...
    'Pb2+';...
    'Pb4+';...
    'Bi';...
    'Bi3+';...
    'Bi5+';...
    'Po';...
    'At';...
    'Rn';...
    'Fr';...
    'Ra';...
    'Ra2+';...
    'Ac';...
    'Ac3+';...
    'Th';...
    'Th4+';...
    'Pa';...
    'U';...
    'U3+';...
    'U4+';...
    'U6+';...
    'Np';...
    'Np3+';...
    'Np4+';...
    'Np6+';...
    'Pu';...
    'Pu3+';...
    'Pu4+';...
    'Pu6+';...
    'Am';...
    'Cm';...
    'Bk';...
    'Cf';...
    };

atom_nr,charge,weight,debye-waller factor

Waasmaier_Kirfel_data=[...
    1 0 1.00794 0;...
    1 -1 1.00794 2;...
    2 0 4.002602 0;...
    3 0 6.94100 0;...
    3 1 6.94100 1.5;...
    4 0 9.012182 0;...
    4 2 9.012182 1.5;...
    5 0 10.8110 0;...
    6 0 12.0107 0;...
    6 2 12.0107 0;...
    7 0 14.0067 0;...
    8 0 15.9994 0;...
    8 -1 15.9994 2;...
    8 -2 15.9994 2;...
    9 -1 17.00734 2;...
    9 0 18.9984032 0;...
    9 -1 18.9984032 2;...
    10 0 18.01528 2;...
    10 0 20.1797 0;...
    11 0 22.98976928 0;...
    11 1 22.98976928 1.5;...
    12 0 24.3050 0;...
    12 1 24.3050 1.5;...
    12 2 24.3050 1.5;...
    13 0 26.9815386 0;...
    13 1.50000 26.9815386 1.5;...
    13 3 26.9815386 1.5;...
    14 0 28.0855 0;...
    14 2 28.0855 0;...
    14 2 28.0855 1.5;...
    14 4 28.0855 1.5;...
    15 0 30.973762 0;...
    16 0 32.0650 0;...
    17 0 35.4530 0;...
    17 -1 35.4530 2;...
    18 0 39.9480 0;...
    19 0 39.0983 0;...
    19 1 39.0983 2;...
    20 0 40.0780 0;...
    20 2 40.0780 2;...
    21 0 44.955912 0;...
    21 3 44.955912 2;...
    22 0 47.8670 0;...
    22 2 47.8670 1.5;...
    22 3 47.8670 1.5;...
    22 4 47.8670 1.5;...
    23 0 50.9415 0;...
    23 2 50.9415 1.5;...
    23 3 50.9415 1.5;...
    23 5 50.9415 1.5;...
    24 0 51.9961 0;...
    24 2 51.9961 1.5;...
    24 3 51.9961 1.5;...
    25 0 54.938045 0;...
    25 2 54.938045 1.5;...
    25 3 54.938045 1.5;...
    25 4 54.938045 1.5;...
    26 0 55.8450 0;...
    26 1.50000 55.8450 1.5;...
    26 2 55.8450 1.5;...
    26 3 55.8450 1.5;...
    27 0 58.933195 0;...
    27 2 58.933195 1.5;...
    27 3 58.933195 1.5;...
    28 0 58.6934 0;...
    28 2 58.6934 1.5;...
    28 3 58.6934 1.5;...
    29 0 63.5460 0;...
    29 1 63.5460 1.5;...
    29 2 63.5460 1.5;...
    30 0 65.3800 0;...
    30 2 65.3800 1.5;...
    31 0 69.7230 0;...
    31 3 69.7230 1.5;...
    32 0 72.6400 0;...
    32 4 72.6400 1.5;...
    33 0 74.9216 0;...
    34 0 31.0350 11;...
    34 0 78.9600 0;...
    35 0 79.9040 0;...
    35 -1 79.9040 2;...
    36 0 83.7980 0;...
    37 0 85.4678 0;...
    37 1 85.4678 1.5;...
    38 0 87.6200 0;...
    38 2 87.6200 1.5;...
    39 0 88.90585 0;...
    40 0 91.2240 0;...
    40 4 91.2240 1.5;...
    41 0 92.90638 0;...
    41 3 92.90638 1.5;...
    41 5 92.90638 1.5;...
    42 0 95.9600 0;...
    42 3 95.9600 1.5;...
    42 5 95.9600 1.5;...
    42 6 95.9600 1.5;...
    43 0 95.9600 0;...
    44 0 101.070 0;...
    44 3 101.070 1.5;...
    44 4 101.070 1.5;...
    45 0 102.9055 0;...
    45 3 102.9055 1.5;...
    45 4 102.9055 1.5;...
    46 0 106.420 0;...
    46 2 106.420 1.5;...
    46 4 106.420 1.5;...
    47 0 107.8682 0;...
    47 1 107.8682 1.5;...
    47 2 107.8682 1.5;...
    48 0 112.411 0;...
    48 2 112.411 1.5;...
    49 0 114.818 0;...
    49 3 114.818 1.5;...
    50 0 118.710 0;...
    50 2 118.710 1.5;...
    50 4 118.710 1.5;...
    51 0 121.760 0;...
    51 3 121.760 1.5;...
    51 5 121.760 1.5;...
    52 0 127.600 0;...
    53 0 126.90447 0;...
    53 -1 126.90447 2;...
    54 0 131.293 0;...
    55 0 132.9054519 0;...
    55 1 132.9054519 1.5;...
    56 0 137.327 0;...
    56 2 137.327 1.5;...
    57 0 138.90547 0;...
    57 3 138.90547 1.5;...
    58 0 140.116 0;...
    58 3 140.116 1.5;...
    58 4 140.116 1.5;...
    59 0 140.90765 0;...
    59 3 140.90765 1.5;...
    59 4 140.90765 1.5;...
    60 0 144.242 0;...
    60 3 144.242 1.5;...
    61 0 144.242 0;...
    61 3 144.242 1.5;...
    62 0 150.360 0;...
    62 3 150.360 1.5;...
    63 0 151.964 0;...
    63 2 151.964 1.5;...
    63 3 151.964 1.5;...
    64 0 157.250 0;...
    64 3 157.250 1.5;...
    65 0 158.92535 0;...
    65 3 158.92535 1.5;...
    66 0 162.500 0;...
    66 3 162.500 1.5;...
    67 0 164.93032 0;...
    67 3 164.93032 1.5;...
    68 0 167.259 0;...
    68 3 167.259 1.5;...
    69 0 168.93421 0;...
    69 3 168.93421 1.5;...
    70 0 173.054 0;...
    70 2 173.054 1.5;...
    70 3 173.054 1.5;...
    71 0 174.9668 0;...
    71 3 174.9668 1.5;...
    72 0 178.490 0;...
    72 4 178.490 1.5;...
    73 0 180.94788 0;...
    73 5 180.94788 1.5;...
    74 0 183.840 0;...
    74 6 183.840 1.5;...
    75 0 186.207 0;...
    76 0 190.230 0;...
    76 4 190.230 1.5;...
    77 0 192.217 0;...
    77 3 192.217 1.5;...
    77 4 192.217 1.5;...
    78 0 195.084 0;...
    78 2 195.084 1.5;...
    78 4 195.084 1.5;...
    79 0 196.966569 0;...
    79 1 196.966569 1.5;...
    79 3 196.966569 1.5;...
    80 0 200.590 0;...
    80 1 200.590 1.5;...
    80 2 200.590 1.5;...
    81 0 204.3833 0;...
    81 1 204.3833 1.5;...
    81 3 204.3833 1.5;...
    82 0 207.200 0;...
    82 2 207.200 1.5;...
    82 4 207.200 1.5;...
    83 0 208.9804 0;...
    83 3 208.9804 1.5;...
    83 5 208.9804 1.5;...
    84 0 208.9804 0;...
    85 0 208.9804 0;...
    86 0 208.9804 0;...
    87 0 208.9804 0;...
    88 0 208.9804 0;...
    88 2 208.9804 1.5;...
    89 0 208.9804 0;...
    89 3 208.9804 1.5;...
    90 0 232.03806 0;...
    90 4 232.03806 1.5;...
    91 0 231.03588 0;...
    92 0 238.02891 0;...
    92 3 238.02891 1.5;...
    92 4 238.02891 1.5;...
    92 6 238.02891 1.5;...
    93 0 238.02891 0;...
    93 3 238.02891 1.5;...
    93 4 238.02891 1.5;...
    93 6 238.02891 1.5;...
    94 0 238.02891 0;...
    94 3 238.02891 1.5;...
    94 4 238.02891 1.5;...
    94 6 238.02891 1.5;...
    95 0 238.02891 0;...
    96 0 238.02891 0;...
    97 0 238.02891 0;...
    98 0 238.02891 0;...
    ];

coeffs=[...
    4.90e-05 0.413048 0.294953 0.187491 0.080701 0.023736 15.569946 32.398468 5.711404 61.889874 1.334118;...
    0.000425 0.70226 0.763666 0.248678 0.261323 0.023017 23.945604 74.897919 6.773289 233.58345 1.337531;...
    0.000487 0.732354 0.753896 0.283819 0.190003 0.039139 11.553918 4.595831 1.546299 26.463964 0.377523;...
    0.002542 0.974637 0.158472 0.811855 0.262416 0.790108 4.334946 0.342451 97.102966 201.363831 1.409234;...
    0.001764 0.432724 0.549257 0.376575 -0.336481 0.97606 0.260367 1.042836 7.885294 0.260368 3.042539;...
    0.002511 1.533712 0.638283 0.601052 0.106139 1.118414 42.662079 0.59542 99.106499 0.15134 1.843093;...
    -0.653773 3.05543 -2.372617 1.044914 0.544233 0.381737 0.001226 0.001227 1.542106 0.456279 4.047479;...
    0.003823 2.085185 1.06458 1.062788 0.140515 0.641784 23.494068 1.137894 61.238976 0.114886 0.399036;...
    4.297983 2.657506 1.078079 1.490909 -4.24107 0.713791 14.780758 0.776775 42.086842 -0.000294 0.239535;...
    0.019722 1.258489 0.728215 1.119856 2.168133 0.705239 10.683769 0.208177 0.836097 24.603704 58.954273;...
    -11.804902 11.89378 3.277479 1.858092 0.858927 0.912985 0.000158 10.232723 30.34469 0.656065 0.217287;...
    0.027014 2.960427 2.508818 0.637853 0.722838 1.142756 14.182259 5.936858 0.112726 34.958481 0.39024;...
    0.046136 3.106934 3.235142 1.148886 0.783981 0.676953 19.86808 6.960252 0.170043 65.693512 0.630757;...
    0.025429 3.990247 2.300563 0.6072 1.907882 1.16708 16.639956 5.636819 0.108493 47.299709 0.379984;...
    0.0817716077 3.7112086044 2.9808357753 1.3234818897 0.781899673 1.1189575326 15.6328903403000 4.9075336219 -0.0927836086 67.2137935891000 29.8955961228000;...
    0.032557 3.511943 2.772244 0.678385 0.915159 1.089261 10.687859 4.380466 0.093982 27.255203 0.313066;...
    0.069525 0.457649 3.841561 1.432771 0.801876 3.395041 0.917243 5.507803 0.164955 51.076206 15.821679;...
    0.025429 3.990247 2.300563 0.6072 1.907882 1.16708 16.639956 5.636819 0.108493 47.299709 0.379984;...
    0.025576 4.183749 2.905726 0.520513 1.135641 1.228065 8.175457 3.252536 0.063295 21.81391 0.224952;...
    0.079712 4.910127 3.081783 1.262067 1.098938 0.560991 3.281434 9.119178 0.102763 132.013947 0.405878;...
    0.0453 3.14869 4.073989 0.767888 0.995612 0.968249 2.594987 6.046925 0.070139 14.122657 0.217037;...
    0.126842 4.708971 1.194814 1.558157 1.170413 3.239403 4.875207 108.506081 0.111516 48.292408 1.928171;...
    1.54721309 5.401034124 -52.05602002 54.84239699 0.6078769288 0.6571202564 2.419904697 8.528164558 8.405980557 109.6784057 43.68695258;...
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    -37.412682 31.888456 16.117104 42.390297 5.211669 16.767591 1.549238 9.233474 0.000689 54.516373 0.152815;...
    -43.677956 32.210297 16.67844 48.559906 5.455839 16.735533 1.473531 9.049695 0.000519 50.210201 0.145771;...
    3.98839 17.113485 15.79237 23.342392 4.090271 7.671292 0.13185 7.288542 1.389307 19.629425 1.389307;...
    4.018893 32.004436 1.975454 17.070105 15.939454 5.990003 1.353767 81.014175 0.128093 7.661196 26.659403;...
    4.009459 31.537575 16.363338 15.597141 5.051404 1.436935 1.334144 7.451918 0.127514 21.705648 0.127515;...
    4.006865 30.391249 16.146996 17.019068 4.458904 0.975372 1.328519 7.181766 0.127337 19.060146 1.328519;...
    4.050394 31.273891 18.44544 17.063745 5.555933 1.57527 1.316992 8.797154 0.124741 40.177994 1.316997;...
    4.032512 31.986849 17.249048 15.269374 5.760234 1.694079 1.281143 7.625512 0.123571 24.190826 0.123571;...
    4.094551 41.932713 16.339224 17.653894 6.01242 -12.036877 1.111409 6.466086 0.128917 16.954155 0.778721;...
    -6.279078 16.77739 19.317156 32.979683 5.595453 10.576854 0.122737 8.62157 1.256902 38.00882 0.000601;...
    4.040792 32.124306 16.716476 16.8141 7.311565 0.993064 1.216073 7.165378 0.118715 20.442486 53.095985;...
    4.042679 31.704271 17.545767 16.819551 5.52264 0.361725 1.215561 7.220506 0.118812 20.05097 1.215562;...
    4.076478 16.83989 20.023823 28.428564 5.881564 4.714706 0.115905 8.256927 1.19525 39.247227 1.19525;...
    4.06843 28.866837 19.27754 16.776051 6.281459 3.710289 1.173967 7.583842 0.115351 29.055994 1.173968;...
    4.052869 32.411079 18.690371 16.711773 9.974835 -3.847611 1.16298 7.329806 0.114518 22.009489 22.009493;...
    4.066939 16.630795 19.386616 32.808571 1.747191 6.356862 0.110704 7.181401 1.11973 90.660263 26.014978;...
    4.05403 32.295044 16.570049 17.991013 1.535355 7.554591 1.101544 0.11002 6.528559 52.495068 20.338634;...
    -9.256075 32.525639 19.139185 17.100321 5.891115 12.599463 1.094966 6.900992 0.103667 18.489614 -0.001401;...
    4.049824 16.419567 32.73859 6.530247 2.342742 19.916475 0.105499 1.055049 25.02589 80.906593 6.664449;...
    4.065623 27.392647 16.496822 19.984501 6.813923 5.23391 1.058874 0.106305 6.708123 24.395554 1.058874;...
    4.044678 32.505657 20.01424 14.645661 5.029499 1.760138 1.047035 6.670321 0.105279 16.52504 0.105279;...
    4.040914 16.282274 32.725136 6.678302 2.69475 20.576559 0.10118 1.002287 25.714146 77.057549 6.291882;...
    4.043703 32.461437 19.438683 16.302486 7.322662 0.431704 0.99793 6.038867 0.101338 18.371586 46.361046;...
    4.113663 16.734028 20.580494 9.452623 61.155834 -34.041023 0.105076 4.773282 11.762162 1.211775 1.619408;...
    4.046556 16.289164 32.807171 21.095163 2.505901 7.254589 0.098121 0.966265 6.046622 76.598068 28.096128;...
    3.995684 16.011461 32.615547 8.113899 2.884082 21.377867 0.092639 0.904416 26.543257 68.372963 5.499512;...
    4.020977 16.070229 32.641106 21.489658 2.299218 9.480184 0.090437 0.876409 5.239687 69.188477 27.632641;...
    4.003472 16.007385 32.66383 21.594351 1.598497 11.121192 0.087031 0.840187 4.954467 199.805801 26.905106;...
    3.981773 32.56369 21.396671 11.298093 2.834688 15.914965 0.80198 4.590666 22.758972 160.404388 0.083544;...
    3.956572 4.986228 32.474945 21.947443 11.800013 10.807292 0.082597 0.791468 4.608034 24.792431 0.082597;...
    3.939212 15.914053 32.535042 21.553976 11.433394 3.612409 0.080511 0.770669 4.352206 21.381622 130.500748;...
    3.838984 15.584983 32.022125 21.456327 0.757593 12.341252 0.077438 0.739963 4.040735 47.525002 19.406845;...
    3.922533 15.784024 32.454899 21.849222 4.239077 11.736191 0.077067 0.735137 4.097976 109.464111 20.512138;...
    3.831122 15.515445 32.090691 13.996399 12.918157 7.635514 0.074499 0.711663 3.871044 18.596891 3.871044;...
    3.886066 32.740208 21.973675 12.957398 3.683832 15.744058 0.709545 4.050881 19.231543 117.255005 0.07404;...
    3.854444 15.679275 32.824306 13.660459 3.687261 22.279434 0.071206 0.681177 18.236156 112.500038 3.930325;...
    3.706622 15.360309 32.395657 21.96129 1.325894 14.251453 0.067815 0.654643 3.643409 39.604965 16.33057;...
    3.705863 15.355091 32.235306 0.557745 14.396367 21.751173 0.067789 0.652613 42.354237 15.908239 3.553231;...
    3.700591 15.333844 31.770849 21.274414 13.872636 0.048519 0.067644 0.646384 3.317894 14.65025 75.339699;...
    3.769391 32.999901 22.638077 14.219973 3.67295 15.683245 0.657086 3.854918 17.435474 109.464485 0.068033;...
    3.60337 15.378152 32.572132 22.206125 1.413295 14.828381 0.064613 0.63142 3.561936 37.875511 15.546129;...
    3.603039 15.373926 32.423019 21.969994 0.662078 14.96935 0.064597 0.629658 3.476389 39.438942 15.135764;...
    3.600942 15.359986 31.992825 21.412458 0.066574 14.568174 0.064528 0.624505 3.253441 67.658318 13.980832;...
    3.6642 33.281178 23.148544 15.153755 3.031492 15.704215 0.634999 3.856168 16.849735 121.292038 0.064857;...
    3.428895 15.356004 32.769127 22.68021 1.351055 15.416232 0.06059 0.604663 3.491509 37.260635 14.981921;...
    3.480408 15.416219 32.610569 22.256662 0.719495 15.518152 0.061456 0.607938 3.411848 37.628792 14.46436;...
    3.502325 15.436506 32.289719 14.726737 15.012391 7.024677 0.061815 0.606541 3.245363 13.616438 3.245364;...
    3.54116 33.435162 23.657259 15.576339 3.027023 15.7461 0.612785 3.792942 16.195778 117.757004 0.061755;...
    3.39084 15.804837 33.480801 24.150198 3.655563 15.499866 0.058619 0.59016 3.67472 100.736191 15.408296;...
    3.213169 15.889072 33.625286 24.710381 3.707139 15.839268 0.055503 0.569571 3.615472 97.694786 14.754303;...
    3.005326 33.794075 25.467693 16.048487 3.657525 16.008982 0.550447 3.581973 14.357388 96.064972 0.05245;...
    ];

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

index=find(ismember(Waasmaier_Kirfel_label,Atom_label)==1)

Whatwhatwhat?

if numel(index)==0
    disp('Did not found the atomtype...')
    Unknown_Atom_label=Atom_label
    if size(Atom_label{1},2)>2
        Atom_label=Atom_label{1}(1:2)
        index=find(ismember(Waasmaier_Kirfel_label,Atom_label)==1);
    end
    if numel(index)==0
        disp('Did not found the atomtype...')
        Atom_label
        if size(Atom_label{1},2)==2
            Atom_label=Atom_label{1}(1)
            index=find(ismember(Waasmaier_Kirfel_label,Atom_label)==1);
            if numel(index)==0
                disp('Did not found the atomtype...')
                Atom_label
            end
        end
    end
    disp('Exchanged these atomtypes')
    [Unknown_Atom_label Atom_label]
end

c=coeffs(index,1);
a1=coeffs(index,2);
a2=coeffs(index,3);
a3=coeffs(index,4);
a4=coeffs(index,5);
a5=coeffs(index,6);
b1=coeffs(index,7);
b2=coeffs(index,8);
b3=coeffs(index,9);
b4=coeffs(index,10);
b5=coeffs(index,11);

theta=twotheta./2;

sinthetaoverlambda=sin(theta*pi()/180)/lambda;

f_zero = a1*exp(-b1.*sinthetaoverlambda.^2)...
    +a2*exp(-b2.*sinthetaoverlambda.^2)...
    +a3*exp(-b3.*sinthetaoverlambda.^2)...
    +a4*exp(-b4.*sinthetaoverlambda.^2)...
    +a5*exp(-b5.*sinthetaoverlambda.^2)+c;

% %% ANOMALOUS DISPERSION CORRECTION FOR IRON WITH COPPER RADIATION, TAKEN FROM NEWMOD, 1987
% if strncmpi(Atom_label,{'Fe'},2);
%     f_zero = ((f_zero-1.1).^2+11.56).^0.5;
% end

f = f_zero.*exp(-Biso*sin((twotheta/2)*pi()/180).^2/lambda^2);

% Because Oh has 9 e-
% if strncmpi(Atom_label,{'H'},2)
%     f=.5*f;
% end

nElectrons=Waasmaier_Kirfel_data(index,1)-Waasmaier_Kirfel_data(index,2);

Atomtype=char(Atom_label)

assignin('caller','nElectrons',nElectrons);
assignin('caller','Atomtype',Atomtype);

if nargin==5
    Waasmaier_Kirfel_label(index,:)
    Waasmaier_Kirfel_data(index,:)
    coeffs(index,:)
end

Contents

This function retrieves the atomic scattering factor vs 2theta using the 11-coeff parameters from Waasmaier&Kirfel, 1995

This function calculates the 2theta dependent x-ray scattering form factor for element in Atom_label

Atom name

atom_nr,charge,weight,debye-waller factor

Whatwhatwhat?