Find the desirable string and read data below them

I just started working in my master thesis with SPR-KKR and I need to get the XC-coupling constants J_ij [eV]. I would like to create a script where I could get out each value of DR, J_ij [Ry] and J_ij [eV]. My main problem is that those strings repeat, they appear always above a new value. Below, I leave a small example how the output file is, although the full output file example is attached.

*******************************************************************************
                                   <XCPLJIJ>
                            XC-coupling constants J_ij
 *******************************************************************************
 
 
     IQ =  1 IT =  1                     JQ =  2 JT =  2
        ->Q = (  0.289,  0.500,  0.403)        ->Q = (  0.577,  1.000, -0.403)
     ITAUIJ ITAUJI   N1 N2 N3    DRX    DRY    DRZ     DR     J_ij [Ry]  J_ij [eV]
         117    194    0 -1  0   0.289 -0.500 -0.806   0.992    0.001122   0.015261
 
     IQ =  1 IT =  1                     JQ =  2 JT =  2
        ->Q = (  0.289,  0.500,  0.403)        ->Q = (  0.577,  1.000, -0.403)
     ITAUIJ ITAUJI   N1 N2 N3    DRX    DRY    DRZ     DR     J_ij [Ry]  J_ij [eV]
         101    210   -1 -1  0  -0.577  0.000 -0.806   0.992    0.001122   0.015261
 
     IQ =  1 IT =  1                     JQ =  2 JT =  2
        ->Q = (  0.289,  0.500,  0.403)        ->Q = (  0.577,  1.000, -0.403)
     ITAUIJ ITAUJI   N1 N2 N3    DRX    DRY    DRZ     DR     J_ij [Ry]  J_ij [eV]
         121    190    0  0  0   0.289  0.500 -0.806   0.992    0.001122   0.015261

Answer 1

[dpb]

function data=readTAUIJ(file)

  MAGIC_LINE_1='<INIT_MOD_TAUIJ_STAR>';
  MAGIC_LINE_2='<XCPLJIJ>';

  fid=fopen(file,'r');
  % find number elements to read
  while ~contains(fgetl(fid),MAGIC_LINE_1), end
  N=cell2mat(textscan(fid,'number of TAU(I,J)''s to be calculated:  %f','headerlines',2));
  while ~contains(fgetl(fid),MAGIC_LINE_2), end
  for i=1:4,fgetl(fid);end
  data=cell(N,1);
  for i=1:N
    data(i)=textscan(fid,repmat('%f',1,11),'headerlines',3,'collectoutput',1);
  end
  fid=fclose(fid);
  data=cell2mat(data);
end

[dpb]

NB: Forgot the fclose at end of function...be sure to add that or you'll end up with a bunch of orphaned file handles laying around...

[Miguel Cardoso]

Thanks for the fix and the answer! It really helped me

[dpb]

No problem...it's entertainment and teaching...just remember the acknowledgement in the thesis... <VBG>

BTW: As "exercise for Student", look at reading the variable name header line before one of the data sections and then creating a table using those names instead of just the data array. Going forward with the thesis code work, that could be a much more maintainable approach.

[Miguel Cardoso]

I won't forget! Now it's clear for me to interpret the data. Looks easy. Thank you once again.