(9248f42b) · Commits · 郑智淋 / lammps

src/fix_heat.cpp

+10 −9

Original line number	Diff line number	Diff line
		@@ -37,7 +37,6 @@ FixHeat::FixHeat(LAMMPS lmp, int narg, char *arg) : Fix(lmp, narg, arg)
		scalar_flag = 1;
		scalar_vector_freq = 1;
		extscalar = 0;
		r = 1.0;

		nevery = atoi(arg[3]);
		if (nevery <= 0) error->all("Illegal fix heat command");
		@@ -48,6 +47,8 @@ FixHeat::FixHeat(LAMMPS lmp, int narg, char *arg) : Fix(lmp, narg, arg)
		// cannot have 0 atoms in group

		if (group->count(igroup) == 0.0) error->all("Fix heat group has no atoms");

		scale = 1.0;
		}

		/* ---------------------------------------------------------------------- */
		@@ -81,17 +82,17 @@ void FixHeat::end_of_step()
		double vcmsq = vcm[0]vcm[0] + vcm[1]vcm[1] + vcm[2]*vcm[2];
		double escale = (ke + heat - 0.5vcmsqmasstotal)/(ke - 0.5vcmsqmasstotal);
		if (escale < 0.0) error->all("Fix heat kinetic energy went negative");
		r = sqrt(escale);
		scale = sqrt(escale);

		vsub[0] = (r-1.0) * vcm[0];
		vsub[1] = (r-1.0) * vcm[1];
		vsub[2] = (r-1.0) * vcm[2];
		vsub[0] = (scale-1.0) * vcm[0];
		vsub[1] = (scale-1.0) * vcm[1];
		vsub[2] = (scale-1.0) * vcm[2];

		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		v[i][0] = r*v[i][0] - vsub[0];
		v[i][1] = r*v[i][1] - vsub[1];
		v[i][2] = r*v[i][2] - vsub[2];
		v[i][0] = scale*v[i][0] - vsub[0];
		v[i][1] = scale*v[i][1] - vsub[1];
		v[i][2] = scale*v[i][2] - vsub[2];
		}
		}

		@@ -99,5 +100,5 @@ void FixHeat::end_of_step()

		double FixHeat::compute_scalar()
		{
		return r;
		return scale;
		}

+1 −1