From e860779fa0d87a91ac25adc9b7a388e133d0c59b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 4 Aug 2020 07:17:28 -0400 Subject: [PATCH] formatting update --- src/DIPOLE/pair_lj_long_dipole_long.cpp | 31 +++++++++++-------------- 1 file changed, 13 insertions(+), 18 deletions(-) diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp index 3f383defea..7dc596eccb 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp @@ -489,18 +489,18 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) if (eflag) ecoul = G0*B0+G1*B1+G2*B2; if (ni > 0) { // adj part, eqn 2.13 force_coul -= (f = qqrd2e*(1.0-special_coul[ni])/r)*( - (3.0*G1+15.0*G2*r2inv)*r2inv+G0)*r2inv; + (3.0*G1+15.0*G2*r2inv)*r2inv+G0)*r2inv; if (eflag) ecoul -= f*((G1+3.0*G2*r2inv)*r2inv+G0); B1 -= f*r2inv; } B0 = mudj+qj*B1; B3 = -qi*B1+mudi; // position independent - if (ni > 0) B0 -= f*3.0*mudj*r2inv*r2inv/B2; - if (ni > 0) B3 -= f*3.0*mudi*r2inv*r2inv/B2; + if (ni > 0) B0 -= f*3.0*mudj*r2inv*r2inv/B2; + if (ni > 0) B3 -= f*3.0*mudi*r2inv*r2inv/B2; force_d[0] = B0*mui[0]+B3*muj[0]; // force contribs force_d[1] = B0*mui[1]+B3*muj[1]; force_d[2] = B0*mui[2]+B3*muj[2]; - if (ni > 0) { + if (ni > 0) { ti[0] -= f*(3.0*mudj*r2inv*r2inv*d[0]/B2+(qj*r2inv*d[0]-muj[0]*r2inv)); ti[1] -= f*(3.0*mudj*r2inv*r2inv*d[1]/B2+(qj*r2inv*d[1]-muj[1]*r2inv)); ti[2] -= f*(3.0*mudj*r2inv*r2inv*d[2]/B2+(qj*r2inv*d[2]-muj[2]*r2inv)); @@ -509,7 +509,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) tj[1] -= f*(3.0*mudi*r2inv*r2inv*d[1]/B2-(qi*r2inv*d[1]+mui[1]*r2inv)); tj[2] -= f*(3.0*mudi*r2inv*r2inv*d[2]/B2-(qi*r2inv*d[2]+mui[2]*r2inv)); } - } + } } // table real space } else { force_coul = ecoul = 0.0; @@ -525,31 +525,27 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) force_lj = (rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq; if (eflag) evdwl = rn*lj3i[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*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej]; if (eflag) evdwl = - f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej]; + f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej]; } - } - else { // cut lj + } else { // cut lj double rn = r2inv*r2inv*r2inv; if (ni < 0) { force_lj = rn*(rn*lj1i[typej]-lj2i[typej]); if (eflag) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]; - } - else { // special case + } else { // special case double f = special_lj[ni]; force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej]); if (eflag) evdwl = f*( - rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]); + rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]); } } 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]; @@ -575,7 +570,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) } if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fx,fy,fz,d[0],d[1],d[2]); + evdwl,ecoul,fx,fy,fz,d[0],d[1],d[2]); } }