change and restore mass using scaling for floating point accuracy (b9230376) · Commits · 郑智淋 / lammps

src/fix_adapt.cpp

+10 −13

Original line number	Diff line number	Diff line
		@@ -602,13 +602,11 @@ void FixAdapt::change_settings()

		for (i = 0; i < nall; i++) {
		if (mask[i] & groupbit) {
		if (discflag) density = rmass[i] / (MY_PI * radius[i]*radius[i]);
		else density = rmass[i] / (4.0MY_PI/3.0
		radius[i]radius[i]radius[i]);
		if(!scaleflag) scale = 0.5*value / radius[i];
		if (scaleflag) radius[i] *= scale;
		else radius[i] = 0.5*value;
		if (discflag) rmass[i] = MY_PI * radius[i]radius[i] density;
		else rmass[i] = 4.0MY_PI/3.0 radius[i]radius[i]radius[i] * density;
		if (discflag) rmass[i] = scalescale;
		else rmass[i] = scalescale*scale;
		}
		}

		@@ -694,7 +692,7 @@ void FixAdapt::restore_settings()

		} else if (ad->which == ATOM) {
		if (diamflag) {
		double density;
		double density,scale;

		double *vec = fix_diam->vstore;
		double *radius = atom->radius;
		@@ -702,15 +700,14 @@ void FixAdapt::restore_settings()
		int *mask = atom->mask;
		int nlocal = atom->nlocal;

		if (scaleflag) scale = previous_diam_scale;

		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		if (discflag) density = rmass[i] / (MY_PI * radius[i]*radius[i]);
		else density = rmass[i] / (4.0MY_PI/3.0
		radius[i]radius[i]radius[i]);
		if(!scaleflag) scale = vec[i] / radius[i];
		radius[i] = vec[i];
		if (discflag) rmass[i] = MY_PI * radius[i]radius[i] density;
		else rmass[i] = 4.0MY_PI/3.0
		radius[i]radius[i]radius[i] * density;
		if (discflag) rmass[i] = scalescale;
		else rmass[i] = scalescale*scale;
		}
		}
		if (chgflag) {