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Minor coefficient lookup improvement

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Richard Berger
2017-05-15 18:43:46 -04:00
parent 69ccbd1562
commit 14f3deed6b
1 changed files with 6 additions and 4 deletions
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10
examples/python/lj-melt-potential.py
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@ -18,17 +18,19 @@ class LAMMPSLJCutPotential(object):
raise Exception("cannot match atom type %s" % name) raise Exception("cannot match atom type %s" % name)
def compute_force(self,rsq,itype,jtype): def compute_force(self,rsq,itype,jtype):
coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]]
r2inv = 1.0/rsq r2inv = 1.0/rsq
r6inv = r2inv*r2inv*r2inv r6inv = r2inv*r2inv*r2inv
lj1 = self.coeff[self.pmap[itype]][self.pmap[jtype]][2] lj1 = coeff[2]
lj2 = self.coeff[self.pmap[itype]][self.pmap[jtype]][3] lj2 = coeff[3]
return (r6inv * (lj1*r6inv - lj2)) return (r6inv * (lj1*r6inv - lj2))
def compute_energy(self,rsq,itype,jtype): def compute_energy(self,rsq,itype,jtype):
coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]]
r2inv = 1.0/rsq r2inv = 1.0/rsq
r6inv = r2inv*r2inv*r2inv r6inv = r2inv*r2inv*r2inv
lj3 = self.coeff[self.pmap[itype]][self.pmap[jtype]][4] lj3 = coeff[4]
lj4 = self.coeff[self.pmap[itype]][self.pmap[jtype]][5] lj4 = coeff[5]
return (r6inv * (lj3*r6inv - lj4)) return (r6inv * (lj3*r6inv - lj4))
lammps_pair_style = LAMMPSLJCutPotential() lammps_pair_style = LAMMPSLJCutPotential()