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dleshchev / pytrx

toolbox for time resolved x-ray measurements
MIT License
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Moved solvent to hydro, added transform for solute #3

Closed darrenjhsu closed 4 years ago

darrenjhsu commented 4 years ago
  1. scatdata.py was reformatted by pycharm hence so many edits
  2. the solvent information has been moved from scatsim.py to hydro.py
  3. added transform function for solute, where users supply a list of step, each step being a defined list (see docstring) that moves some groups of the atoms in the system (can be defined manually). The function call to calculate signal is the same. The transform is operating on the mol_es field. Before each transform, mol_es is copied from (reset by) mol_es_ref that is exactly the loaded structure for reproducibility.

More modes of moving atoms should be added in the future