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@ -177,6 +177,7 @@ end |
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# print(' RMSDMETRIC EIGENVALUE',file=f) |
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# print(' RMSDMETRIC EIGENVALUE',file=f) |
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#else: |
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#else: |
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# print(' RMSDMETRIC RMSD',file=f) |
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# print(' RMSDMETRIC RMSD',file=f) |
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if max_entropy == 'True': |
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print(' MAXENTROPY {}'.format(max_entropy),file=f) |
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print(' MAXENTROPY {}'.format(max_entropy),file=f) |
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print(' CONFTEMP {}'.format(conf_temp),file=f) |
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print(' CONFTEMP {}'.format(conf_temp),file=f) |
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print(' MINDELS {}'.format(min_delta_S),file=f) |
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print(' MINDELS {}'.format(min_delta_S),file=f) |
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