[docs]class AtomType(object):
[docs] def __init__(self, atomNum, atomName, sqrtC06, sqrtC12_1, sqrtC12_2, sqrtC12_3, sqrtC06NB, sqrtC12NB, matrix):
"""
Parameters
----------
atomNum
atomName
sqrtC06
sqrtC12_1
sqrtC12_2
sqrtC12_3
sqrtC06NB
sqrtC12NB
matrix
"""
self.atomNum = atomNum
self.atomName = atomName
self.sqrtC06 = sqrtC06
self.sqrtC12_1 = sqrtC12_1
self.sqrtC12_2 = sqrtC12_2
self.sqrtC12_3 = sqrtC12_3
self.sqrtC06NB = sqrtC06NB
self.sqrtC12NB = sqrtC12NB
self.matrix = matrix
def __str__(self):
return "[" + self.atomNum + " " + self.atomName + " " + self.sqrtC06 + " " + self.sqrtC12_1 + "]"
[docs] def addToMatrix(self, n):
"""
Parameters
----------
n
Returns
-------
"""
self.matrix.append(n)