parameterization.py 文件源码

def __init__(self, errormessages, molin, molout=None):
        self.molin = molin
        self.molout = molout
        self.msg = errormessages

        self.status = ipy.HTML('<h4>Forcefield assignment: %s</h4>' %
                               ('Success' if molout else 'FAILED'))

        self.listdesc = ipy.HTML('<b>Errors / warnings:</b>')
        error_display = collections.OrderedDict((e.short, e) for e in self.msg)
        if len(error_display) == 0:
            error_display['No errors or warnings.'] = StructureOk()
        self.errorlist = ipy.Select(options=error_display)
        self.errmsg = ipy.HTML('-')

        self.viewer = self.molin.draw3d()
        self.viewer.ribbon(opacity=0.7)

        if self.errorlist.value is not None:
            self.switch_display({'old': self.errorlist.value, 'new': self.errorlist.value})
        self.errorlist.observe(self.switch_display, 'value')
        children = (self.status,
                    HBox([self.viewer, VBox([self.listdesc, self.errorlist])]),
                    self.errmsg)

        super().__init__(children=children, layout=ipy.Layout(display='flex',  flex_flow='column'))