Fix the Default Value of the --every Option of submit_gmx_analyses_lintf2_ether.py
#119
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Change the default value of the `--every` option from 0 to 1. The value of the `--every` option is passed to the `-dt` option of the submitted Gromacs tools that support this option. The default value was set to 0 in PR #74 (#74), because `gmx trjconv` did not process all frames when `-dt` was set to 1 and the spacing between trajectory frames was less than 1 ps. However, it now turned out that the other Gromacs tools only process the first frame when `-dt` is set to 0. Therefore, we reset the default value for `--every` (i.e. `-dt`) to 1. In a following commit, we will replace the `-dt` option for `gmx trjconv` with `-skip`, which should be more robust (see https://www.mail-archive.com/gmx-users@gromacs.org/msg35903.html and https://www.mail-archive.com/gmx-users@gromacs.org/msg06868.html).
The `-skip` option of `gmx trjconv` should be more robust than the `-dt` option. See https://www.mail-archive.com/gmx-users@gromacs.org/msg35903.html and https://www.mail-archive.com/gmx-users@gromacs.org/msg06868.html.
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…and `--dt`
Replace the `--every` option ("read every n-th frame from the
trajectory") by a `--skip` and `--dt` option. The new options mirror
the `-skip` and `-dt` options of Gromacs analysis tools and therefore
should by less confusing.
Related to pull request 119
(#119) and pull
request 74 (#74).
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Fix the Default Value of the
--everyOption ofsubmit_gmx_analyses_lintf2_ether.pyType of Change
Proposed Changes
--everyoption from 0 to 1. The value of the--everyoption is passed to the-dtoption of the submitted Gromacs tools that support this option. The default value was set to 0 in PR Change Default of--everyOption ofsubmit_gmx_analyses_lintf2_ether.py#74, becausegmx trjconvdid not process all frames when-dtwas set to 1 and the spacing between trajectory frames was less than 1 ps. However, it now turned out that the other Gromacs tools only process the first frame when-dtis set to 0. Therefore, we reset the default value for--every(i.e.-dt) to 1.-dtoption forgmx trjconvwith-skip, which should be more robust (see https://www.mail-archive.com/gmx-users@gromacs.org/msg35903.html and https://www.mail-archive.com/gmx-users@gromacs.org/msg06868.html).PR Checklist