draw_box_atom.m

Contents

Version

2.11

Contact

Please report problems/bugs to michael.holmboe@umu.se

Examples

function Simbox = draw_box_atom(Box_dim,varargin)

if nargin>1
    LineColor=varargin{1};
    if ~size(LineColor,2)==3
        LineColor='k';
    end
else
    LineColor=[0 0 1];
end

if nargin>2
    LineThickness=varargin{2};
else
    LineThickness=1;
end

replicate=[1 1 1];
if nargin>3
    replicate=varargin{3};
    if numel(replicate)==1
        replicate(1)=replicate(1);
        replicate(2)=replicate(1);
        replicate(3)=replicate(1);
    end
    replicate(replicate==0)=1;
end

if size(Box_dim,2)==3 || size(Box_dim,2)==9

    Lx = Box_dim(1);
    Ly = Box_dim(2);
    Lz = Box_dim(3);
    if numel(Box_dim)==3
        xy = 0;
        xz = 0;
        yz = 0;
    else
        xy = Box_dim(6);
        xz = Box_dim(8);
        yz = Box_dim(9);
    end

    a = Lx;
    b = (Ly^2 + xy^2)^0.5;
    c = (Lz^2 + xz^2 + yz^2)^0.5;
    alfa = acosd((xy*xz+Ly*yz)/(b*c));
    beta = acosd(xz/c);
    gamma = acosd(xy/b);
    Volume=a*b*c* ((1-cos(alfa*pi()/180)^2-cos(beta*pi()/180)^2-cos(gamma*pi()/180)^2)+2*(cos(alfa*pi()/180)*cos(beta*pi()/180)*cos(gamma*pi()/180)))^0.5;

    Simbox = [a b c alfa beta gamma Volume];
    assignin('base','Simbox',Simbox);

elseif size(Box_dim,2)==6

    disp('Using angles')
    a=Box_dim(1);
    b=Box_dim(2);
    c=Box_dim(3);
    alfa=Box_dim(4);
    beta=Box_dim(5);
    gamma=Box_dim(6);
    Lx = a;
    xy = b * cos(deg2rad(gamma));
    Ly = (b^2-xy^2)^.5;
    xz = c*cos(deg2rad(beta));
    yz = (b*c*cos(deg2rad(alfa))-xy*xz)/Ly;
    Lz = (c^2 - xz^2 - yz^2)^0.5;

    Volume=a*b*c* ((1-cos(alfa*pi()/180)^2-cos(beta*pi()/180)^2-cos(gamma*pi()/180)^2)+2*(cos(alfa*pi()/180)*cos(beta*pi()/180)*cos(gamma*pi()/180)))^0.5;

    Simbox = [a b c alfa beta gamma Volume];
    assignin('base','Simbox',Simbox);

end

xmin=1000;
ymin=1000;
zmin=1000;
xmax=-1000;
ymax=-1000;
zmax=-1000;

for nz=1:replicate(3)
    for ny=1:replicate(2)
        for nx=1:replicate(1)
            % Old code
%           x = [0 a  a+xy  xy 0 nan xz  a+xz  a+xy+xz  xy+xz   xz nan 0 xz nan xy  xy+xz nan a+xy a+xy+xz nan a a+xz]+(nx-1)*a+(ny-1)*xy+(nz-1)*xz;
%           y = [0 0  b     b  0 nan yz  yz    b+yz     b+yz    yz nan 0 yz nan b   b+yz  nan b    b+yz    nan 0 yz  ]+(ny-1)*b+(nz-1)*yz;
%           z = [0 0  0     0  0 nan c   c     c        c       c  nan 0 c  nan 0   c     nan 0    c       nan 0 c   ]+(nz-1)*c;
            % new code
            x = [0 Lx Lx+xy xy 0 nan xz  Lx+xz Lx+xy+xz xy+xz   xz nan 0 xz nan xy  xy+xz nan Lx+xy Lx+xy+xz nan Lx Lx+xz]+(nx-1)*Lx+(ny-1)*xy+(nz-1)*xz;
            y = [0 0  Ly    Ly 0 nan yz  yz    Ly+yz    Ly+yz   yz nan 0 yz nan Ly  Ly+yz nan Ly    Ly+yz    nan 0  yz    ]+(ny-1)*Ly+(nz-1)*yz;
            z = [0 0  0     0  0 nan Lz  Lz    Lz       Lz      Lz nan 0 Lz nan 0   Lz    nan 0     Lz       nan 0  Lz    ]+(nz-1)*Lz;

            xmin=min([x xmin]);
            ymin=min([y ymin]);
            zmin=min([z zmin]);
            xmax=max([x xmax]);
            ymax=max([y ymax]);
            zmax=max([z zmax]);

            hold on;
            if size(LineColor,2)<3
                plot3(x,y,z,'k--');
            else
                plot3(x,y,z,'color',LineColor,'linewidth', LineThickness);
            end
        end
    end
end

set(gcf,'Color',[1,1,1]);
axis normal tight equal

Published with MATLAB® R2022a