MATLAB Examples

# write_atom_xyz.m

• This function writes an xyz file from the atom struct
• Tested 15/04/2017
• Please report bugs to michael.holmboe@umu.se

## Examples

• write_atom_xyz(atom,Box_dim,filename_out)
```function write_atom_xyz(atom,Box_dim,filename_out) if regexp(filename_out,'.xyz') ~= false; filename_out = filename_out; else filename_out = strcat(filename_out,'.xyz'); end if numel(Box_dim)==1 Box_dim(1)=Box_dim(1); Box_dim(2)=Box_dim(1); Box_dim(3)=Box_dim(1); end nAtoms=size([atom.x],2) fid = fopen(filename_out, 'wt'); fprintf(fid, '%-5i\r\n',nAtoms); if length(Box_dim)==3 fprintf(fid, '# %10.5f%10.5f%10.5f\r\n',Box_dim); elseif length(Box_dim)==6 fprintf(fid, '# %10.5f%10.5f%10.5f%10.5f%10.5f%10.5f\r\n',Box_dim); elseif length(Box_dim)==9 fprintf(fid, '# %10.5f%10.5f%10.5f%10.5f%10.5f%10.5f%10.5f%10.5f%10.5f\r\n',Box_dim); end for i = 1:nAtoms Atom_section(1:4) = [atom(i).type, atom(i).x, atom(i).y, atom(i).z]; fprintf(fid, '%-5s%10.5f%10.5f%10.5f\r\n', Atom_section{1:4}); end fprintf(fid, '\r\n'); fclose(fid); disp('.xyz structure file written') ```