How to write xyz files

Question

在 MATLAB Online 中打开

0 个投票

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

0 个评论
显示 -2更早的评论隐藏 -2更早的评论

请先登录，再进行评论。

请先登录，再回答此问题。

请先登录再关注

Answer 1

KSSV 2019-6-18

在 MATLAB Online 中打开

0 个投票

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

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

1 个评论
显示 -1更早的评论隐藏 -1更早的评论

frank90 2019-6-18

在 MATLAB Online 中打开

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

请先登录，再进行评论。

How to write xyz files

0 个评论
显示 -2更早的评论隐藏 -2更早的评论

回答（1 个）

1 个评论
显示 -1更早的评论隐藏 -1更早的评论

类别

产品

版本

标签

Community Treasure Hunt

How to write xyz files

0 个评论 显示 -2更早的评论 隐藏 -2更早的评论

回答（1 个）

1 个评论 显示 -1更早的评论 隐藏 -1更早的评论

类别

产品

版本

标签

另请参阅

Community Treasure Hunt

0 个评论
显示 -2更早的评论隐藏 -2更早的评论

1 个评论
显示 -1更早的评论隐藏 -1更早的评论