Loading src/COLLOID/fix_wall_colloid.cpp +27 −11 Original line number Diff line number Diff line Loading @@ -72,15 +72,10 @@ void FixWallColloid::init() void FixWallColloid::precompute(int m) { coeff1[m] = -4.0/315.0 * epsilon[m] * pow(sigma[m],6.0); coeff2[m] = -2.0/3.0 * epsilon[m]; coeff1[m] = 4.0/315.0 * epsilon[m] * pow(sigma[m],6.0); coeff2[m] = 2.0/3.0 * epsilon[m]; coeff3[m] = epsilon[m] * pow(sigma[m],6.0)/7560.0; coeff4[m] = epsilon[m]/6.0; double rinv = 1.0/cutoff[m]; double r2inv = rinv*rinv; double r4inv = r2inv*r2inv; offset[m] = coeff3[m]*r4inv*r4inv*rinv - coeff4[m]*r2inv*rinv; } /* ---------------------------------------------------------------------- Loading @@ -96,6 +91,7 @@ void FixWallColloid::wall_particle(int m, int which, double coord) double r2,rinv2,r2inv2,r4inv2,r6inv2; double r3,rinv3,r2inv3,r4inv3,r6inv3; double rad,rad2,rad4,rad8,diam,new_coeff2; double eoffset; double **x = atom->x; double **f = atom->f; Loading Loading @@ -136,20 +132,40 @@ void FixWallColloid::wall_particle(int m, int which, double coord) + 21.0*rad2*rad*pow(delta,6.0))*r8inv - new_coeff2*r2inv); f[i][dim] -= fwall; r2 = 0.5*diam - delta; r2 = rad - delta; rinv2 = 1.0/r2; r2inv2 = rinv2*rinv2; r4inv2 = r2inv2*r2inv2; r6inv2 = r4inv2*r2inv2; r3 = delta + 0.5*diam; r3 = delta + rad; rinv3 = 1.0/r3; r2inv3 = rinv3*rinv3; r4inv3 = r2inv3*r2inv3; r6inv3 = r4inv3*r2inv3; ewall[0] += coeff3[m]*((-3.5*diam+delta)*r4inv2*r2inv2*rinv2 + (3.5*diam+delta)*r4inv3*r2inv3*rinv3) - coeff4[m]*((-diam*delta+r2*r3*(log(-r2)-log(r3)))* (-rinv2)*rinv3) - offset[m]; coeff4[m]*((diam*delta-r2*r3*(log(-r2)-log(r3)))* (-rinv2)*rinv3); // offset depends on particle size r2 = rad - cutoff[m]; rinv2 = 1.0/r2; r2inv2 = rinv2*rinv2; r4inv2 = r2inv2*r2inv2; r6inv2 = r4inv2*r2inv2; r3 = cutoff[m] + rad; rinv3 = 1.0/r3; r2inv3 = rinv3*rinv3; r4inv3 = r2inv3*r2inv3; r6inv3 = r4inv3*r2inv3; eoffset = coeff3[m]*((-3.5*diam+cutoff[m])*r4inv2*r2inv2*rinv2 + (3.5*diam+cutoff[m])*r4inv3*r2inv3*rinv3) - coeff4[m]*((diam*cutoff[m]-r2*r3*(log(-r2)-log(r3)))* (-rinv2)*rinv3); ewall[0] -= eoffset; ewall[m+1] += fwall; } Loading Loading
src/COLLOID/fix_wall_colloid.cpp +27 −11 Original line number Diff line number Diff line Loading @@ -72,15 +72,10 @@ void FixWallColloid::init() void FixWallColloid::precompute(int m) { coeff1[m] = -4.0/315.0 * epsilon[m] * pow(sigma[m],6.0); coeff2[m] = -2.0/3.0 * epsilon[m]; coeff1[m] = 4.0/315.0 * epsilon[m] * pow(sigma[m],6.0); coeff2[m] = 2.0/3.0 * epsilon[m]; coeff3[m] = epsilon[m] * pow(sigma[m],6.0)/7560.0; coeff4[m] = epsilon[m]/6.0; double rinv = 1.0/cutoff[m]; double r2inv = rinv*rinv; double r4inv = r2inv*r2inv; offset[m] = coeff3[m]*r4inv*r4inv*rinv - coeff4[m]*r2inv*rinv; } /* ---------------------------------------------------------------------- Loading @@ -96,6 +91,7 @@ void FixWallColloid::wall_particle(int m, int which, double coord) double r2,rinv2,r2inv2,r4inv2,r6inv2; double r3,rinv3,r2inv3,r4inv3,r6inv3; double rad,rad2,rad4,rad8,diam,new_coeff2; double eoffset; double **x = atom->x; double **f = atom->f; Loading Loading @@ -136,20 +132,40 @@ void FixWallColloid::wall_particle(int m, int which, double coord) + 21.0*rad2*rad*pow(delta,6.0))*r8inv - new_coeff2*r2inv); f[i][dim] -= fwall; r2 = 0.5*diam - delta; r2 = rad - delta; rinv2 = 1.0/r2; r2inv2 = rinv2*rinv2; r4inv2 = r2inv2*r2inv2; r6inv2 = r4inv2*r2inv2; r3 = delta + 0.5*diam; r3 = delta + rad; rinv3 = 1.0/r3; r2inv3 = rinv3*rinv3; r4inv3 = r2inv3*r2inv3; r6inv3 = r4inv3*r2inv3; ewall[0] += coeff3[m]*((-3.5*diam+delta)*r4inv2*r2inv2*rinv2 + (3.5*diam+delta)*r4inv3*r2inv3*rinv3) - coeff4[m]*((-diam*delta+r2*r3*(log(-r2)-log(r3)))* (-rinv2)*rinv3) - offset[m]; coeff4[m]*((diam*delta-r2*r3*(log(-r2)-log(r3)))* (-rinv2)*rinv3); // offset depends on particle size r2 = rad - cutoff[m]; rinv2 = 1.0/r2; r2inv2 = rinv2*rinv2; r4inv2 = r2inv2*r2inv2; r6inv2 = r4inv2*r2inv2; r3 = cutoff[m] + rad; rinv3 = 1.0/r3; r2inv3 = rinv3*rinv3; r4inv3 = r2inv3*r2inv3; r6inv3 = r4inv3*r2inv3; eoffset = coeff3[m]*((-3.5*diam+cutoff[m])*r4inv2*r2inv2*rinv2 + (3.5*diam+cutoff[m])*r4inv3*r2inv3*rinv3) - coeff4[m]*((diam*cutoff[m]-r2*r3*(log(-r2)-log(r3)))* (-rinv2)*rinv3); ewall[0] -= eoffset; ewall[m+1] += fwall; } Loading
