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