EnergyMethodCreator error when writing custom energy method

[Anonymous]

Hi,

I have been trying to write a custom energy method class  following the workshop #11 from the Gray lab and this tutorial http://graylab.jhu.edu/pyrosetta/downloads/scripts/test/T850_SubClassing.py . Here is what I have:

import rosetta, pyrosetta

from rosetta import *

from pyrosetta import *

from rosetta.core.scoring import *

from rosetta.core.scoring.methods import ContextIndependentOneBodyEnergy





@pyrosetta.EnergyMethod()

class interfaceScoring(ContextIndependentOneBodyEnergy) :





def __init(self):

print('interfaceScoring::__init__!')

print self.creator()

ContextIndependentOneBodyEnergy.__init__(self,self.creator())



def residue_energy(self, rsd, pose, emap):

emap.get().set(self.scoreType,-1.0)

 and then calling from another class:

#invoke the packer

pose_design = standard_packer_task(self.pose)



# create an empty ScoreFunction

scorefxn = ScoreFunction()



interf_score = interfaceScoring.scoreType

scorefxn.set_weight(interf_score,1.0)



# setting the mover

packmover = protocols.simple_moves.PackRotamersMover(scorefxn, pose_design)

which returns this error:

 

 scorefxn.set_weight(interf_score,1.0)

File "/usr/local/lib/python2.7/dist-packages/pyrosetta-4.0-py2.7.egg/pyrosetta/__init__.py", line 514, in create_energy_method

e = self.EnergyMethodClass()

TypeError: __init__(): incompatible constructor arguments. The following argument types are supported:

1. rosetta.core.scoring.methods.ContextIndependentOneBodyEnergy(: core::scoring::methods::EnergyMethodCreator)

2. rosetta.core.scoring.methods.ContextIndependentOneBodyEnergy(arg0: rosetta.core.scoring.methods.ContextIndependentOneBodyEnergy)

I have also tried to build a custom EnergyCreator without relying on the EnergyMethod() decoration, but it still fails. Any clue on why I get an empty creator and why this piece of code is not working for me ? FYI, I am using pyrosetta 4 and rosetta release of 2017.13.59376. Thanks!

[Anonymous]

Looks like you have a typo:

You have:

@pyrosetta.EnergyMethod()

class interfaceScoring(ContextIndependentOneBodyEnergy) :





def __init(self):

print('interfaceScoring::__init__!')

print self.creator()

ContextIndependentOneBodyEnergy.__init__(self,self.creator())

 

But you misspelt the name of the function.  It should be __init__ (with two underscores before and two underscores after):

So, the code should be:

@pyrosetta.EnergyMethod()

class interfaceScoring(ContextIndependentOneBodyEnergy) :





def __init__(self):

print('interfaceScoring::__init__!')

print self.creator()

ContextIndependentOneBodyEnergy.__init__(self,self.creator())

 

There may be other typos (I didn’t try to run the code).  Hope that helps.

– Andrew

[Anonymous]

Oops, indeed,  I cannot believe I made this typo. Everything works fine now. Thanks for spotting this.

[Author]

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