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Corrects default molecule coordinates to an empty numpy array #192

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Merged
rwest merged 1 commit into from
Mar 28, 2014
Merged

Corrects default molecule coordinates to an empty numpy array #192

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4 changes: 3 additions & 1 deletion rmgpy/molecule/molecule.py
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Original file line number Diff line number Diff line change
Expand Up @@ -50,6 +50,8 @@
from .atomtype import AtomType, atomTypes, getAtomType
import rmgpy.constants as constants

import numpy

#: This dictionary is used to shortcut lookups of a molecule's SMILES string from its chemical formula.
_known_smiles_molecules = {
'N2': 'N#N',
Expand Down Expand Up @@ -107,7 +109,7 @@ class Atom(Vertex):
e.g. ``atom.symbol`` instead of ``atom.element.symbol``.
"""

def __init__(self, element=None, radicalElectrons=0, spinMultiplicity=1, charge=0, label='', lonePairs=0, coords=None):
def __init__(self, element=None, radicalElectrons=0, spinMultiplicity=1, charge=0, label='', lonePairs=0, coords=numpy.array([])):
Vertex.__init__(self)
if isinstance(element, str):
self.element = elements.__dict__[element]
Expand Down