from __future__ import print_function class LAMMPSLJCutPotential(object): def __init__(self): self.pmap=dict() # coefficients: epsilon, sigma self.coeff = {'lj' : {'lj' : (1.0,1.0), 'NULL': (0.0,1.0)}, 'NULL': {'lj' : (0.0,1.0), 'NULL': (0.0,1.0)}} def map_coeff(self,type,name): if self.coeff.has_key(name): print("map type %d to name %s" % (type,name)) self.pmap[type] = name else: print("cannot match atom type",name) def compute_force(self,r,itype,jtype,factor_lj): return 0.0 def compute_energy(self,r,itype,jtype,factor_lj): return 0.0 lammps_pair_style = LAMMPSLJCutPotential() print ("lj-melt potential file loaded")