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change and restore mass using scaling for floating point accuracy

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This commit is contained in:
Jibril B. Coulibaly
2020-06-23 11:41:33 -05:00
parent 4a2ab6d2f3
commit b923037644
1 changed files with 10 additions and 13 deletions
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23
src/fix_adapt.cpp
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@ -602,13 +602,11 @@ void FixAdapt::change_settings()
for (i = 0; i < nall; i++) { for (i = 0; i < nall; i++) {
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
if (discflag) density = rmass[i] / (MY_PI * radius[i]*radius[i]); if(!scaleflag) scale = 0.5*value / radius[i];
else density = rmass[i] / (4.0*MY_PI/3.0 *
radius[i]*radius[i]*radius[i]);
if (scaleflag) radius[i] *= scale; if (scaleflag) radius[i] *= scale;
else radius[i] = 0.5*value; else radius[i] = 0.5*value;
if (discflag) rmass[i] = MY_PI * radius[i]*radius[i] * density; if (discflag) rmass[i] *= scale*scale;
else rmass[i] = 4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i] * density; else rmass[i] *= scale*scale*scale;
} }
} }
@ -618,7 +616,7 @@ void FixAdapt::change_settings()
// for scaleflag, previous_chg_scale is the scale factor on previous step // for scaleflag, previous_chg_scale is the scale factor on previous step
} else if (ad->aparam == CHARGE) { } else if (ad->aparam == CHARGE) {
double scale; double scale;
double *q = atom->q; double *q = atom->q;
int *mask = atom->mask; int *mask = atom->mask;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
@ -694,23 +692,22 @@ void FixAdapt::restore_settings()
} else if (ad->which == ATOM) { } else if (ad->which == ATOM) {
if (diamflag) { if (diamflag) {
double density; double density,scale;
double *vec = fix_diam->vstore; double *vec = fix_diam->vstore;
double *radius = atom->radius; double *radius = atom->radius;
double *rmass = atom->rmass; double *rmass = atom->rmass;
int *mask = atom->mask; int *mask = atom->mask;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
if (scaleflag) scale = previous_diam_scale;
for (int i = 0; i < nlocal; i++) for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
if (discflag) density = rmass[i] / (MY_PI * radius[i]*radius[i]); if(!scaleflag) scale = vec[i] / radius[i];
else density = rmass[i] / (4.0*MY_PI/3.0 *
radius[i]*radius[i]*radius[i]);
radius[i] = vec[i]; radius[i] = vec[i];
if (discflag) rmass[i] = MY_PI * radius[i]*radius[i] * density; if (discflag) rmass[i] *= scale*scale;
else rmass[i] = 4.0*MY_PI/3.0 * else rmass[i] *= scale*scale*scale;
radius[i]*radius[i]*radius[i] * density;
} }
} }
if (chgflag) { if (chgflag) {