MATLAB Examples

write_xyz_traj.m

Examples

• write_xyz_traj(atom,traj,Box_dim,filename_out)
```function write_xyz_traj(atom,traj,Box_dim,filename_out) if regexp(filename_out,'.xyz') ~= false; filename_out = filename_out; else filename_out = strcat(filename_out,'.xyz'); end Frames=size(traj,1); nFrames=1:Frames; nAtoms=size(atom,2); Atom_section=cell(nAtoms,10); fid = fopen(filename_out, 'W'); tic for t=1:length(nFrames) % Title='.xyz traj generated by matlab, t='; % TitleTot={Title t}; % fprintf(fid,'%-40s%10.5f \r\n',TitleTot{:}); fprintf(fid, '%-5i\r\n',nAtoms); b=t; if size(Box_dim,1)==1; b=1; end if size(Box_dim(b,:),2) == 3 || Box_dim(b,4) == 0 && Box_dim(b,5) == 0 && Box_dim(b,6) == 0; fprintf(fid, '# %10.5f%10.5f%10.5f\n\r',Box_dim(b,1:3)/10); else fprintf(fid, '# %10.5f%10.5f%10.5f%10.5f%10.5f%10.5f%10.5f%10.5f%10.5f\r\n',Box_dim(b,:)/10); end for i = 1:nAtoms Atom_section(i,1:4) = [atom(i).type, traj(t,1+3*(i-1)), traj(t,2+3*(i-1)), traj(t,3+3*(i-1))]; fprintf(fid, '%-5s%10.5f%10.5f%10.5f\r\n', Atom_section{i,1:4}); end if mod(t,10)==0; t end end toc fclose(fid); sprintf('.xyz file exported %d frames', nFrames(end)) ```