def __init__(self,atomset1,atomset2,scorer_ad_type='305'):
EnergyScorer.__init__(self,atomset1,atomset2)
self.r = self.ms.add_entities(self.atomset1)
self.l = self.ms.add_entities(self.atomset2)
self.scorer = WeightedMultiTerm()
self.scorer.set_molecular_system(self.ms)
self.scorer_ad_type = scorer_ad_type
if self.scorer_ad_type == '305':
self.ESTAT_WEIGHT_AUTODOCK = 0.1146 # electrostatics
self.HBOND_WEIGHT_AUTODOCK = 0.0656 # hydrogen bonding
self.VDW_WEIGHT_AUTODOCK = 0.1485 # van der waals
self.DESOLV_WEIGHT_AUTODOCK= 0.1711 # desolvation
# different terms to be use for score
self.estat= Electrostatics(self.ms)
self.scorer.add_term(self.estat, self.ESTAT_WEIGHT_AUTODOCK)
self.hbond=HydrogenBonding(self.ms)
self.scorer.add_term(self.hBond, self.HBOND_WEIGHT_AUTODOCK)
self.vdw = VanDerWaals(self.ms)
self.scorer.add_term(self.vdw, self.VDW_WEIGHT_AUTODOCK)
self.ds= Desolvation(self.ms)
self.scorer.add_term(self.ds,self.DESOLV_WEIGHT_AUTODOCK)
