diff --git a/src/fix_move.cpp b/src/fix_move.cpp index 805fe8a8da..00bd72d4af 100644 --- a/src/fix_move.cpp +++ b/src/fix_move.cpp @@ -369,7 +369,7 @@ void FixMove::initial_integrate(int vflag) { double dtfm; double xold[3],a[3],b[3],c[3],d[3],disp[3]; - double x0dotr,dx,dy,dz; + double ddotr,dx,dy,dz; double delta = (update->ntimestep - time_origin) * dt; @@ -497,8 +497,8 @@ void FixMove::initial_integrate(int vflag) // w = omega of rotation (from period) // X0 = xoriginal = initial coord of atom // R0 = runit = unit vector for R - // C = (X0 dot R0) R0 = projection of atom coord onto R // D = X0 - P = vector from P to X0 + // C = (D dot R0) R0 = projection of atom coord onto R line // A = D - C = vector from R line to X0 // B = R0 cross A = vector perp to A in plane of rotation // A,B define plane of circular rotation around R line @@ -516,14 +516,13 @@ void FixMove::initial_integrate(int vflag) xold[1] = x[i][1]; xold[2] = x[i][2]; - x0dotr = xoriginal[i][0]*runit[0] + - xoriginal[i][1]*runit[1] + xoriginal[i][2]*runit[2]; - c[0] = x0dotr * runit[0]; - c[1] = x0dotr * runit[1]; - c[2] = x0dotr * runit[2]; d[0] = xoriginal[i][0] - point[0]; d[1] = xoriginal[i][1] - point[1]; d[2] = xoriginal[i][2] - point[2]; + ddotr = d[0]*runit[0] + d[1]*runit[1] + d[2]*runit[2]; + c[0] = ddotr*runit[0]; + c[1] = ddotr*runit[1]; + c[2] = ddotr*runit[2]; a[0] = d[0] - c[0]; a[1] = d[1] - c[1]; a[2] = d[2] - c[2];