How to write xyz files

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frank90 2019-6-18

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https://ww2.mathworks.cn/matlabcentral/answers/467654-how-to-write-xyz-files

评论： frank90 2019-6-18

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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

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Answer 1

KSSV 2019-6-18

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

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

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frank90 2019-6-18

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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);