diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp index 909a3a6861..65b9a64663 100644 --- a/src/fix_efield.cpp +++ b/src/fix_efield.cpp @@ -39,7 +39,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) : { if (narg != 6) error->all("Illegal fix efield command"); - efactor = force->qe2f; + qe2f = force->qe2f; xstr = ystr = zstr = NULL; if (strstr(arg[3],"v_") == arg[3]) { @@ -47,7 +47,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) : xstr = new char[n]; strcpy(xstr,&arg[3][2]); } else { - ex = efactor * atof(arg[3]); + ex = qe2f * atof(arg[3]); xstyle = CONSTANT; } @@ -56,7 +56,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) : ystr = new char[n]; strcpy(ystr,&arg[4][2]); } else { - ey = efactor * atof(arg[4]); + ey = qe2f * atof(arg[4]); ystyle = CONSTANT; } @@ -65,7 +65,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) : zstr = new char[n]; strcpy(zstr,&arg[5][2]); } else { - ez = efactor * atof(arg[5]); + ez = qe2f * atof(arg[5]); zstyle = CONSTANT; } @@ -177,23 +177,23 @@ void FixEfield::post_force(int vflag) } } else { - if (xstyle == EQUAL) ex = efactor * input->variable->compute_equal(xvar); + if (xstyle == EQUAL) ex = qe2f * input->variable->compute_equal(xvar); else if (xstyle == ATOM) input->variable->compute_atom(xvar,igroup,&efield[0][0],3,0); - if (ystyle == EQUAL) ey = efactor * input->variable->compute_equal(yvar); + if (ystyle == EQUAL) ey = qe2f * input->variable->compute_equal(yvar); else if (ystyle == ATOM) input->variable->compute_atom(yvar,igroup,&efield[0][1],3,0); - if (zstyle == EQUAL) ez = efactor * input->variable->compute_equal(zvar); + if (zstyle == EQUAL) ez = qe2f * input->variable->compute_equal(zvar); else if (zstyle == ATOM) input->variable->compute_atom(zvar,igroup,&efield[0][2],3,0); for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (xstyle == ATOM) f[i][0] += q[i]*efield[i][0]; + if (xstyle == ATOM) f[i][0] += qe2f * q[i]*efield[i][0]; else f[i][0] += q[i]*ex; - if (ystyle == ATOM) f[i][1] += q[i]*efield[i][1]; + if (ystyle == ATOM) f[i][1] += qe2f * q[i]*efield[i][1]; else f[i][1] += q[i]*ey; - if (zstyle == ATOM) f[i][2] += q[i]*efield[i][2]; + if (zstyle == ATOM) f[i][2] += qe2f * q[i]*efield[i][2]; else f[i][2] += q[i]*ez; } } diff --git a/src/fix_efield.h b/src/fix_efield.h index 343ec260b6..1edb84cfab 100644 --- a/src/fix_efield.h +++ b/src/fix_efield.h @@ -41,7 +41,7 @@ class FixEfield : public Fix { char *xstr,*ystr,*zstr; int xvar,yvar,zvar,xstyle,ystyle,zstyle; int nlevels_respa; - double efactor; + double qe2f; int maxatom; double **efield;