calcellipsoid.py 文件源码

def makeDataFrame(phases):
    """ Return Pandas DataFrame object, with CIF files as index and ellipsoid parameters as columns (hierarchical by centre atom)"""

    import pandas as pd
    from pieface.readcoords import Crystal

    if isinstance(phases, dict):
        if isinstance( phases[phases.keys()[0]], Crystal):      # We are reading a dict of Crystals: convert to nested dict first
            alldata = makenesteddict(phases)
        elif isinstance( phases[phases.keys()[0]], dict ):      # Looking at a dict of dicts: assume correct for pandas...
            alldata = phases

        d = dict([ (i, pd.DataFrame(alldata[i]).set_index('files')) for i in alldata.keys() ])        # Make dict of DataFrames

        frame = pd.concat(d, axis=1)

        if len(frame.index) == 1:   # We're looking at a single cif file - unstack DataFrame with atoms as index
            return frame.ix[frame.index[0]].unstack().apply(pd.to_numeric, errors='ignore')        # Need to convert back to float/int when unstacking
        else:
            return frame
    else:
        raise TypeError("Unknown data format for conversion to DataFrame (expected dict)")