pin.py 文件源码

def compute_distmat(self, dataframe):
        """
        Computes the pairwise euclidean distances between every atom.

        Design choice: passed in a DataFrame to enable easier testing on
        dummy data.
        """

        self.eucl_dists = pdist(dataframe[['x', 'y', 'z']],
                                metric='euclidean')
        self.eucl_dists = pd.DataFrame(squareform(self.eucl_dists))
        self.eucl_dists.index = dataframe.index
        self.eucl_dists.columns = dataframe.index

        return self.eucl_dists