功能扩展：吸附构型“打分”，可挑选优秀构型，在新的吸附物位向确定模式（direction='hetero'）中生效#76
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相关例子及使用说明见：example/direction_hetero-PO3_on_W
吸附构型评价功能目前仅在direction='hetero'模式下生效，以供top_score.py脚本（例子目录下）挑选最合理的几个构型生成计算目录
不改变之前已有功能的特性