The energy function states that it returns a float: https://github.com/forlilab/waterkit/blob/master/waterkit/autodock_map.py#L396-L397
but it seems to return a float or an array: https://github.com/forlilab/waterkit/blob/master/waterkit/autodock_map.py#L437-L440
The parameter sum_energies https://github.com/forlilab/waterkit/blob/master/waterkit/autodock_map.py#L386 seems not to be used, so effectively always a float is returned? would it make sense to remove the array return and this parameter?
The
energyfunction states that it returns a float: https://github.com/forlilab/waterkit/blob/master/waterkit/autodock_map.py#L396-L397but it seems to return a float or an array: https://github.com/forlilab/waterkit/blob/master/waterkit/autodock_map.py#L437-L440
The parameter
sum_energieshttps://github.com/forlilab/waterkit/blob/master/waterkit/autodock_map.py#L386 seems not to be used, so effectively always a float is returned? would it make sense to remove the array return and this parameter?