Bugfix for WCA-only option (trivial) (05f739a5) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_cosine_squared.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -157,9 +157,9 @@ void PairCosineSquared::coeff(int narg, char **arg)
		error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff < sigma)");
		} else if (cut_one == sigma_one) {
		if (wca_one == 0) {
		error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)")
		error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)");
		} else {
		error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)")
		error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)");
		}
		}

		@@ -410,7 +410,7 @@ void PairCosineSquared::compute(int eflag, int vflag)
		(lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]);
		if (sigma[itype][jtype] == cut[itype][jtype]) {
		// this is the WCA-only case (it requires this shift by definition)
		evdwl += factor_lj*epsilon[itype][jtype]
		evdwl += factor_lj*epsilon[itype][jtype];
		}
		}
		} else {
		@@ -470,7 +470,7 @@ double PairCosineSquared::single(int i, int j, int itype, int jtype, double rsq,
		energy = r6inv(lj12_e[itype][jtype]r6inv - lj6_e[itype][jtype]);
		if (sigma[itype][jtype] == cut[itype][jtype]) {
		// this is the WCA-only case (it requires this shift by definition)
		energy += epsilon[itype][jtype]
		energy += epsilon[itype][jtype];
		}
		} else {
		force = 0.0;