MATLAB Examples

# create_atom.m

• This function creates atoms within a certain region defined by limits
• Can also add ions on a plane by setting Lx|Ly|Lz to 0 or something small
• Tested 15/07/2017
• Please report bugs to michael.holmboe@umu.se

## Examples

• atom = create_atom('Na','Na',[10 20 30],10)
• atom = create_atom('Na','Na',[10 20 30],10,1.5)
• atom = create_atom('Na','Na',[10 20 30],10,1.5,in_atom)
```function atom = create_atom(type,resname,limits,nmax,varargin) if iscell(type)==0;type={type}; end if iscell(resname)==0;resname={resname};end radii = radius_ion(type); if nargin > 4 scale=varargin{1}; else scale=2; end Box_dim_temp=scale*[2*radii 2*radii 2*radii]; atom = add2atom(type,[0 0 0],resname,[]); if numel(limits)==1; Lx=limits(1); Ly=limits(1); Lz=limits(1); limits(4)=limits(1); limits(5)=limits(1); limits(6)=limits(1); limits(1:3)=0; elseif numel(limits)==3; Lx=limits(1); Ly=limits(2); Lz=limits(3); limits(4)=limits(1); limits(5)=limits(2); limits(6)=limits(3); limits(1:3)=0; elseif numel(limits)==6; Lx=limits(4)-limits(1); Ly=limits(5)-limits(2); Lz=limits(6)-limits(3); end nx=ceil(Lx/Box_dim_temp(1)); ny=ceil(Ly/Box_dim_temp(2)); nz=ceil(Lz/Box_dim_temp(3)); atom=replicate_atom(atom,Box_dim_temp,[nx ny nz]); % nx/ny/nz==0 is set to 1 in replicate_atom molid=num2cell([1:size(atom,2)]); [atom.molid]=deal(molid{:}); % Move things around a little bit for i=1:size(atom,2); if nx>0;atom(i).x=atom(i).x-scale*rand(1)*radii;end if ny>0;atom(i).y=atom(i).y-scale*rand(1)*radii;end if nz>0;atom(i).z=atom(i).z-scale*rand(1)*radii;end end if (limits(1)+limits(2)+limits(3)) ~= 0; disp('Translating the water box'); atom=translate_atom(atom,[limits(1) limits(2) limits(3)],'all'); end disp('nAtom before merge') size(atom,2) if nargin==6 && size(varargin{2},2) > 0; in_atom=varargin{2}; if size(atom,2) > 10000 || size(in_atom,2) > 10000 natom_block=size(atom,2)/(nx*ny*nz); atom_count=1;atom_merged=[];count=1; while atom_count< size(atom,2) atom_block= atom(atom_count:atom_count+natom_block-1); atom_block = merge_atom(in_atom,limits(4:6),atom_block,'type',type,scale*radii); atom_merged = [atom_merged atom_block]; atom_count=atom_count+natom_block; disp('water box number...') count=count+1 end atom=atom_merged; else atom = merge_atom(in_atom,limits(4:6),atom,'type',type,scale*radii); end else atom = slice_atom(atom,limits,0); end % assignin('base','atom3',atom); atom=update_atom(atom); % Randomize order of the particles nAtoms=size(atom,2); ind_rand=randperm(nAtoms); ind_sel=ismember(ind_rand,1:nAtoms); atom_ind=ind_rand(ind_sel); atom=atom(atom_ind); % Delete particles if not using the <maxion> option if iscellstr({nmax}) == 0; if nmax > size(atom,2) disp('Ooops, you asked for too many particles...') disp('Max number of particles allowed without changing scale is:') size(atom,2) atom=atom(1:nmax); else atom=atom(1:nmax); end end disp('nIon after merge') size(atom,2) atom=update_atom(atom); assignin('caller','limits',limits); ```