def _dataIndex(self, index):
""" Return dataIndex (integer for index of _data)
index can either be integer index for _data (fast)
or string with atomic symbol (slow, order(len(_data))) """
if ( type(index) == int):
dataIndex = index
elif ( type(index) == str):
inList,dataIndex = F.findInList(index, self._data["elements"]["name"])
if (not inList):
raise RuntimeError("element is not present")
else:
raise RuntimeError("requires integer or string argument")
return dataIndex
def _dataIndex(self, index):
""" Return dataIndex (integer for index of _data)
index can either be integer index for _data (fast)
or string with atomic symbol (slow, order(len(_data))) """
if (type(index) == int):
dataIndex = index
elif (type(index) == str):
inList, dataIndex = F.findInList(index,
self._data["elements"]["name"])
if (not inList):
raise RuntimeError("element is not present")
else:
raise RuntimeError("requires integer or string argument")
return dataIndex
def addElement(self, elementName, elementMols):
"""Add an element to the glass"""
# raise exceptions
if (elementMols <= 0):
raise RuntimeError("elementMols must be positive")
atoms = PT.formula(elementName).atoms
if (len(atoms) != 1):
raise RuntimeError("elementName must have only one atom")
for i in atoms:
if (atoms[i] != 1):
raise RuntimeError("elementName must have only one atom")
# determine if added element is new or already exists
nameList = self._data["elements"]["name"]
inList,index = F.findInList(elementName, nameList)
if (inList):
self._data["elements"]["mols"][index] += elementMols
else:
molecularWeight = PT.elements.symbol(elementName).mass
self._data["elements"]["name"].append(elementName)
self._data["elements"]["mols"].append(float(elementMols))
self._data["elements"]["MW"].append(molecularWeight)
self._checkSizes()
def addElement(self, elementName, elementMols):
"""Add an element to the glass"""
# raise exceptions
if (elementMols <= 0):
raise RuntimeError("elementMols must be positive")
atoms = PT.formula(elementName).atoms
if (len(atoms) != 1):
raise RuntimeError("elementName must have only one atom")
for i in atoms:
if (atoms[i] != 1):
raise RuntimeError("elementName must have only one atom")
# determine if added element is new or already exists
nameList = self._data["elements"]["name"]
inList, index = F.findInList(elementName, nameList)
if (inList):
self._data["elements"]["mols"][index] += elementMols
else:
molecularWeight = PT.elements.symbol(elementName).mass
self._data["elements"]["name"].append(elementName)
self._data["elements"]["mols"].append(float(elementMols))
self._data["elements"]["MW"].append(molecularWeight)
self._checkSizes()
