def __init__(self, atom0=None, atom1=None, k=None, eq=None, k14=None, eq14=None, comment=None):
self.atom0, self.atom1 = sorted((atom0, atom1))
self.k = myfloat(k)
self.eq = myfloat(eq)
self.k14 = myfloat(k14)
self.eq14 = myfloat(eq14)
self.comment = comment
def __init__(self, atom0=None, atom1=None, atom2=None, k=None, eq=None, k13=None, eq13=None, comment=None):
self.atom0, self.atom2 = sorted((atom0, atom2))
self.atom1 = atom1
self.k = myfloat(k)
self.eq = myfloat(eq)
self.k13 = myfloat(k13)
self.eq13 = myfloat(eq13)
self.comment = comment
def __init__(self, atom0=None, atom1=None, atom2=None, atom3=None, k=None, mult=None, eq=None, comment=None):
self.atom0, self.atom3 = sorted((atom0, atom3))
if self.atom0 == atom0:
self.atom1, self.atom2 = (atom1, atom2)
else:
self.atom1, self.atom2 = (atom2, atom1)
self.k = myfloat(k)
self.mult = myint(mult)
self.eq = myfloat(eq)
self.comment = comment
def __init__(self, atom=None, ig=None, k=None, eq=None, ig14=None, k14=None, eq14=None, comment=None):
self.atom = atom
self.ig = myfloat(ig) # ignored
self.k = myfloat(k) # epsilon
self.eq = myfloat(eq) # r_min/2
self.ig14 = myfloat(ig14)
self.k14 = myfloat(k14)
self.eq14 = myfloat(eq14)
self.comment = comment
def __init__(self, name=None, charge=None, body=None, comment=None):
self.name = name
self.charge = myfloat(charge)
self.body = body
self.comment = comment
def __init__(self, id=None, atom=None, mass=None, element=None, comment=None):
self.id = int(id)
self.atom = atom
self.mass = myfloat(mass)
self.element = element
self.comment = comment