Velocity and geometry units added to output files. #200
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src/analysis.F90
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| @@ -178,7 +180,7 @@ subroutine velout(vx, vy, vz, time_step) | |||
| integer :: iat, iw | |||
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| write (UVELOC, '(I0)') natom | |||
| write (UVELOC, '(A,I0)') 'Time step: ', time_step | |||
| write (UVELOC, '(A,I12, A)') 'Time step: ', time_step, ' Vel. units: a.u.' | |||
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I would ideally want to avoid using the fixed-width for the integer formatting. I am assuming the compiler complained once you added an extra string after it? Should we move the units at the beginning of the line? Another question, perhaps just units: a.u. would be sufficient? I guess it should be obvious from the context that these units are for velocities?
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Thanks for the comment, would you agree on write (UVELOC, '(A,I0)') 'Units: a.u.; Time step: ', time_step? Same for movie.xyz of course.
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Yep, let's go with that, thanks!
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This PR (number 200!) is ready for review @danielhollas. |
The units of geometries and velocities are lacking in their respective output files. I've spent time looking for the right units of velocities in ABIN several times (because I always forget) and others in Prague have the same issue. I suggest to add the units of geometries and especially velocities to their respective output files.
The proposed way adds the units to every single geometry/velocity such that if someone greps specific geometries/velocities, the information about the unit is kept. Alternatively, the unit could be added to a header, but this would add one extra line and could break loads of existing scripts grepping from movie.xyz or velocities.xyz. What I propose is left for discussion @danielhollas , but adding this would save a lot of time for many people.
FYI, all the tests are failing because of the added units to the files but I did not mend the tests before (or if) we agree on the precise way of adding them.