INNER CODE UNIT · Python

optimize_hydrogens

Electrostatics/pdb2pqr · pdb2pqr/hydrogens/__init__.py:398

    def optimize_hydrogens(self):
        """The main driver for the optimization.

        .. note::
           Should be called only after the optlist has been initialized.

        .. todo::
           Remove hard-coded :makevar:`progress` threshold and increment
           values.

        .. todo::
           This function needs to be simplified.
        """
        _LOGGER.debug("Optimization progress:")
        optlist = self.optlist
        connectivity = {}
        # Initialize the detection progress
        if len(optlist) == 0:

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