def __init__(self, Moltemp_List, Composition_List, Box_Size, Name):
self.Name = Name
self.Moltemp_List = Moltemp_List
self.Atom_Params, self.Bond_Params, self.Angle_Params, self.Dihedral_Params, self.Improper_Params = Molecule.Assign_Lammps(
Moltemp_List)
self.Composition_List = Composition_List
self.Box_Size = Box_Size
Num_Mol = 0
for Comp in self.Composition_List:
Num_Mol += Comp
print "Number of Molecules = ", Num_Mol
self.Molecule_List = []
self.Current_Restart = ""
self.Temperature = 800
return
def __init__(self,
SAM,
Surface,
Num_SAMs,
Box_Length,
Name,
Solvent=False):
self.Name = Name
self.SAM = SAM
self.Surface = Surface
self.Num_SAMs = Num_SAMs
self.Box_Length = Box_Length
self.Molecule_List = []
self.Current_Restart = ""
self.Temperature = 400
if Solvent != False:
self.Solvent = Solvent
self.Solvent_Log = True
self.Atom_Params, self.Bond_Params, self.Angle_Params, self.Dihedral_Params, self.Improper_Params = Molecule.Assign_Lammps(
[SAM, Surface, Solvent])
else:
self.Solvent_Log = False
self.Atom_Params, self.Bond_Params, self.Angle_Params, self.Dihedral_Params, self.Improper_Params = Molecule.Assign_Lammps(
[SAM, Surface])
return
