Exemple #1
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 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
Exemple #2
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 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
Exemple #3
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 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
Exemple #4
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 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
Exemple #5
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 def __init__(self, name=None, charge=None, body=None, comment=None):
     self.name = name
     self.charge = myfloat(charge)
     self.body = body
     self.comment = comment
Exemple #6
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 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