How to write xyz files

Hi everyone,

I would ask some trick to write atom number in xyz file created from Nx1 char array (atom_n) and Nx3 matrix (X_ads).

I'm doing struct array with:

struct_XYZ=struct( 'atom_n' , atom_n , 'X_ads' , X_ads );

and after converting to dataset:

structXYZdata = struct2dataset( struct_XYZ );

I'm able to export to .xyz file with:

export(structXYZdata,'file','myfile.xyz');

My problem is how to add the number of atoms in the first line of file, leave blank the second line and write data from the third line? So i can open this file directly with molecular editor without any manually modification.

Thanks in advance,

Francesco

Answer 1

[KSSV]

Let A(x,y,z) be your m*3 array.

fid = fopen('test.txt') ; 
fprintf(fid,'%f %f %f\n', A') ;
fclose(fid) ; 

[frank90]

Thank so much,

I tryed to write whit fprintf command like you suggested me with these modification:

fID = fopen('myfile.xyz , 'w');
fprintf(fID,'%d\n',N);  %to add number of atoms to first line
fprintf(fID,'\n');      %to leave one blank line

for i=1:N-1 
    fprintf(fID,'N     %16.10f     %16.10f     %16.10f\n' ,  X_ads(i,:));
end
fprintf(fID,'N     %16.10f     %16.10f     %16.10f' ,  X_ads(N,:));

fclose(fID);

Finally I obtained the file but now I have the reverse problem. Ho to have back X_ads matrix from these file?

importdata command that I was using before don't function for these type of files.

Thanks

Francesco