Add support for reading Gromacs TNG trajectory files #768
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added 30 commits
October 7, 2019 13:39
…iven file is TNG or not, look for the 'GENERAL INFO' block in the first 52 bytes. Keep track of file open status since calling the TNG close routine on a TNG file that is not open results in a segfault.
added 19 commits
October 17, 2019 14:03
…macs top with cpptraj) since top files rely on includes that may not be available everywhere. Original trajectory was generated with Gromacs 2019.4 in TRR format and converted to TNG via gmx trjconv.
… not present whne -libstatic specified, warn and continue
…d with CPPTRAJ from those that are not.
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This pull request introduces 47 alerts when merging ca7b5d7 into 8f53021 - view on LGTM.com new alerts:
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OMG, for real? |
added 2 commits
October 18, 2019 10:51
…esent. Also make sure the link ordering is correct. Change define from NO_TNGFILE to HAS_TNGFILE
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This pull request introduces 47 alerts when merging b75bf53 into 8f53021 - view on LGTM.com new alerts:
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For some reason the tng subdirectory was still looked at by lgtm. Going to merge anyway and deal with that later. |
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Will read coordinates, box info, velocities, and forces from Gromacs TNG files. Makes use of the Gromacs TNG library (https://github.com/gromacs/tng), which will be bundled with cpptraj. Adds a test and updates manual/README.