def satisfiedBy(self, example): try: a = lookup(self.descriptionA, example).center b = lookup(self.descriptionB, example).center c = lookup(self.descriptionC, example).center d = lookup(self.descriptionD, example).center except DescriptionException: return False except AttributeError: return False t = torsion(a, b, c, d) #print a, b, c, d #print self.center -self.range, t, self.center + self.range satisfied = self.center - self.range < t < self.center + self.range if self.negated: satisfied = not satisfied if satisfied: example.__dict__[self.name] = t return satisfied # ho ho else: return False
def measure(self, structure): try: a = lookup(self.descriptionA, structure).center b = lookup(self.descriptionB, structure).center return distance(a, b) except AttributeError, ae: print "DISTANCE MEASURE FALIURE :", self.descriptionA, self.descriptionB, str(ae) return 0.0
def satisfiedBy(self, example): try: donorAtomPosition = lookup(self.donorDescription, example).center hydrogenAtomPosition = lookup(self.hydrogenDescription, example).center acceptorAtomPosition = lookup(self.acceptorDescription, example).center attachedAtomPosition = lookup(self.attachedDescription, example).center except DescriptionException, d: return False
def measure(self, structure): try: a = lookup(self.descriptionA, structure).center b = lookup(self.descriptionB, structure).center c = lookup(self.descriptionC, structure).center return angle(a, b, c) except AttributeError: print "ANGLE MEASURE FALIURE :", self.descriptionA, self.descriptionB, self.descriptionC return 0.0
def measure(self, structure): try: a = lookup(self.descriptionA, structure).center b = lookup(self.descriptionB, structure).center c = lookup(self.descriptionC, structure).center d = lookup(self.descriptionD, structure).center return torsion(a, b, c, d) except AttributeError: print "TORSION MEASURE FALIURE :", self.descriptionA, self.descriptionB, self.descriptionC, self.descriptionD return 0.0
def measure(self, structure): try: donorAtom = lookup(self.donorDescription, structure) hydrogenAtom = lookup(self.hydrogenDescription, structure) acceptorAtom = lookup(self.acceptorDescription, structure) attachedAtom = lookup(self.attachedDescription, structure) #print donorAtom.toFullString(), hydrogenAtom.toFullString(), acceptorAtom.toFullString(), attachedAtom.toFullString() except DescriptionException, d: # better to re-raise some kind of error? return (0,0,0)
def satisfiedBy(self, example): try: a = lookup(self.descriptionA, example).center b = lookup(self.descriptionB, example).center except DescriptionException: sys.stderr.write("description exception") return False except AttributeError, e: #dstr = "%s %s" % (self.descriptionA.to_str(), self.descriptionB.to_str()) #sys.stderr.write("attribute error %s for %s %s\n" % (e, dstr, example)) return False
def satisfiedBy(self, example): try: a = lookup(self.descriptionA, example).center b = lookup(self.descriptionB, example).center c = lookup(self.descriptionC, example).center except DescriptionException: return False except AttributeError: return False aa = angle(a, b, c) satisfied = self.center - self.range < aa < self.center + self.range if self.negated: satisfied = not satisfied if satisfied: chain.__dict__[self.name] = aa return satisfied # ho ho else: return False