diff --git a/src/COLLOID/fix_wall_colloid.cpp b/src/COLLOID/fix_wall_colloid.cpp index 764ca7fe12..713235f465 100644 --- a/src/COLLOID/fix_wall_colloid.cpp +++ b/src/COLLOID/fix_wall_colloid.cpp @@ -101,10 +101,11 @@ void FixWallColloid::wall_particle(int m, double coord) int dim = m/2; int side = m % 2; + if (side == 0) side = -1; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (side == 0) delta = x[i][dim] - coord; + if (side < 0) delta = x[i][dim] - coord; else delta = coord - x[i][dim]; if (delta <= 0.0) continue; if (delta > cutoff[m]) continue; @@ -119,10 +120,10 @@ void FixWallColloid::wall_particle(int m, double coord) r2inv = rinv*rinv; r4inv = r2inv*r2inv; r8inv = r4inv*r4inv; - fwall = (coeff1[m]*(rad8*rad + 27.0*rad4*rad2*rad*pow(delta,2.0) - + 63.0*rad4*rad*pow(delta,4.0) - + 21.0*rad2*rad*pow(delta,6.0))*r8inv - - new_coeff2*r2inv) * side; + fwall = side * (coeff1[m]*(rad8*rad + 27.0*rad4*rad2*rad*pow(delta,2.0) + + 63.0*rad4*rad*pow(delta,4.0) + + 21.0*rad2*rad*pow(delta,6.0))*r8inv - + new_coeff2*r2inv); f[i][dim] -= fwall; r2 = 0.5*diam - delta; rinv2 = 1.0/r2; diff --git a/src/fix_rdf.cpp b/src/fix_rdf.cpp index 75ea710352..16dcfaaf9c 100644 --- a/src/fix_rdf.cpp +++ b/src/fix_rdf.cpp @@ -283,7 +283,8 @@ void FixRDF::end_of_step() nideal = constant*nrdfatoms[j] * (rupper*rupper*rupper - rlower*rlower*rlower); irdf = rdfpair[i][j] - 1; - if (nrdfatoms[i]*nideal != 0.0) gr = hist_all[irdf][bin] / (nrdfatoms[i]*nideal); + if (nrdfatoms[i]*nideal != 0.0) + gr = hist_all[irdf][bin] / (nrdfatoms[i]*nideal); else gr = 0.0; ncoord[irdf] += gr*nideal; fprintf(fp,"%f %f ",gr,ncoord[irdf]);