pyqmmm.md.hbond_compare¶
Analyze data from hydrogen bonding analysis based on hbond.gnu file.
Functions
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Driver for analyzing hbonds from hbond.gnu file |
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Extracts bond labels from gnu file. |
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Counts percent occurrences of each hydrogen bond. |
Sets formatting for matplotlib. |
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Plot single figure for hbonding analysis. |
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Plot hbonding comparison between two trajectories. |
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Cleans up hbonding data (formats residue names, dataframe index, etc.) |