formatting update (e860779f) · Commits · 郑智淋 / lammps

src/DIPOLE/pair_lj_long_dipole_long.cpp

+13 −18

Original line number	Diff line number	Diff line
		@@ -525,22 +525,19 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
		force_lj =
		(rn=rn)lj1i[typej]-g8(((6.0a2+6.0)a2+3.0)a2+1.0)x2rsq;
		if (eflag) evdwl = rnlj3i[typej]-g6((a2+1.0)a2+0.5)x2;
		}
		else { // special case
		} else { // special case
		double f = special_lj[ni], t = rn*(1.0-f);
		force_lj = f(rn = rn)*lj1i[typej]-
		g8(((6.0a2+6.0)a2+3.0)a2+1.0)x2rsq+t*lj2i[typej];
		if (eflag) evdwl =
		frnlj3i[typej]-g6((a2+1.0)a2+0.5)x2+tlj4i[typej];
		}
		}
		else { // cut lj
		} else { // cut lj
		double rn = r2invr2invr2inv;
		if (ni < 0) {
		force_lj = rn(rnlj1i[typej]-lj2i[typej]);
		if (eflag) evdwl = rn(rnlj3i[typej]-lj4i[typej])-offseti[typej];
		}
		else { // special case
		} else { // special case
		double f = special_lj[ni];
		force_lj = frn(rn*lj1i[typej]-lj2i[typej]);
		if (eflag) evdwl = f*(
		@@ -548,8 +545,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
		}
		}
		force_lj *= r2inv;
		}
		else force_lj = evdwl = 0.0;
		} else force_lj = evdwl = 0.0;

		fpair = force_coul+force_lj; // force
		if (newton_pair \|\| j < nlocal) {
		@@ -564,8 +560,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
		tqj[0] += muj[1]tj[2]-muj[2]tj[1];
		tqj[1] += muj[2]tj[0]-muj[0]tj[2];
		tqj[2] += muj[0]tj[1]-muj[1]tj[0];
		}
		else {
		} else {
		fi[0] += fx = d[0]*fpair+force_d[0]; // force
		fi[1] += fy = d[1]*fpair+force_d[1];
		fi[2] += fz = d[2]*fpair+force_d[2];