8000 Implement standard XYZ format by drroe · Pull Request #927 · Amber-MD/cpptraj · GitHub
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Implement standard XYZ format #927

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Merged
merged 15 commits into from
Dec 17, 2021
Merged

Implement standard XYZ format #927

merged 15 commits into from
Dec 17, 2021

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drroe
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@drroe drroe commented Dec 17, 2021

Version 6.1.0.

This PR fixes XYZ trajectory reading and writing to recognize the standard XYZ format:

<# atoms>
<comment>
<name1> <x1> <y1> <z1>
<name2> <x2> <y2> <z2>
...

This format is now the default for writing, although all previous formats are still supported. This also adds support for reading/writing box information from XYZ files via the following format in the comment line:

Conf 1. Box X: 19.660 0.000 0.000 Y: 0.000 19.660 0.000 Z: 0.000 0.000 19.660

Adds a test for reading/writing the standard XYZ format and updates the manual.

Thanks to @vwcruzeiro for the idea and the test files.

@drroe drroe self-assigned this Dec 17, 2021
@drroe drroe merged commit cdfd63a into Amber-MD:master Dec 17, 2021
@drroe drroe deleted the fixxyz branch December 17, 2021 18:38
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