Print cleed output using only Python functions

I started to observe certain stochasticity in the results of the CLEED simulation. Running the same input several times might lead to different results. At first, I thought the problem came from those lines I changed in the PR:

From this:

            if( ((beams_all+i_beams_all)->ind_1 == (beams_now+i_beams_now)->ind_1) && ((beams_all+i_beams_all)->ind_2 == (beams_now+i_beams_now)->ind_2)  )
            {
                if ((beams_now+i_beams_now)->k_par <= k_r)
                {
                    if(Int->rel[i_beams_now + 1] > INT_TOLERANCE)
                        beam_intensities[i_beams_all] = Int->rel[i_beams_now + 1];
                    else
                        beam_intensities[i_beams_all] = 0.;
                }
                else
                    beam_intensities[i_beams_all] = 0.;
                break;
            } /* if index = index */

To this:

            if( ((beams_all+i_beams_all)->ind_1 == (beams_now+i_beams_now)->ind_1) && ((beams_all+i_beams_all)->ind_2 == (beams_now+i_beams_now)->ind_2)  )
            {
                if (((beams_now+i_beams_now)->k_par <= k_r) && (Int->rel[i_beams_now + 1] > INT_TOLERANCE))
                    beam_intensities[i_beams_all] = Int->rel[i_beams_now + 1];
                else
                    beam_intensities[i_beams_all] = 0.;
                break;
            }

Unfortunately, this is not the case. After reverting the change the issue persists. The next thing is to try to understand whether the problem was present before this PR.

Sorry,

I didn't have time all day. I just approved but it would be good if we could have a quick discussion at some point tomorrow.

Best wishes Georg

From: Aliaksandr Yakutovich @.> Sent: Tuesday, August 6, 2024 10:29 AM To: empa-scientific-it/cleedpy @.> Cc: Held, Georg (DLSLtd,RAL,SCI) @.>; Review requested @.> Subject: Re: [empa-scientific-it/cleedpy] Print cleed output using only Python functions (PR #47)

@yakutovichahttps://github.com/yakutovicha requested your review on: #47https://github.com/empa-scientific-it/cleedpy/pull/47 Print cleed output using only Python functions.

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empa-scientific-it / cleedpy

Print cleed output using only Python functions #47