added size attribute to species class
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1 changed files with 5 additions and 2 deletions
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@ -423,7 +423,8 @@ class species:
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note = '',
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thermo = None,
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transport = None,
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charge = -999):
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charge = -999,
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size = 1.0):
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self._name = name
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self._atoms = getAtomicComp(atoms)
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@ -444,7 +445,7 @@ class species:
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raise CTI_Error('specified charge inconsistent with number of electrons')
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else:
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self._charge = chrg
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# self.type = SPECIES
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self._size = size
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global _species
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global _enames
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@ -488,6 +489,8 @@ class species:
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s.addChild("note",self._comment)
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if self._charge <> -999:
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s.addChild("charge",self._charge)
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if self._size <> 1.0:
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s.addChild("size",self._size)
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if self._thermo:
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t = s.addChild("thermo")
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if type(self._thermo) == types.InstanceType:
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