def __call__(self, input):
"""
Two operations:
1. scorefxn( pose ): #
** noteworthy: the pose object here is Pose
> assign Residue object for each position, and
> return a total score of it
2. scorefxn( frag_idx ):
> return frag score for the frag_idx to a pose
"""
assert isPose(input) or isFragIdx(input)
if isPose(input): # a residual pose
""" 1. update the residue of the verbose_pose to be composed of Residue objects
2. return a total score """
residual_pose = input
self.update_pose(residual_pose) # the frag_idx in the input has been update to self.__pose
# use the new ScoreTable to rescore it residual_pose
output_pose = Pose()
for frag_idx in self.__pose:
output_pose.update_residue(self.score_evaluator(frag_idx, True))
return output_pose
elif isFragIdx(input):
""" return a residue score """
return self.score_evaluator(input)
def residualize_pose(self):
""" Pose() has methods to evaluate the state """
residual_pose = Pose()
for frag_idx in self.__pose:
residual_pose.update_residue(self.score_evaluator(frag_idx, True))
return residual_pose
