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implement diameter/disc option for 2d simulations

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This commit is contained in:
Jibril B. Coulibaly
2020-03-13 10:59:11 -05:00
parent 437055f913
commit 14bade977e
2 changed files with 21 additions and 10 deletions
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30
src/fix_adapt.cpp
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@ -15,6 +15,7 @@
#include <cstring>
#include "atom.h"
#include "bond.h"
#include "domain.h"
#include "update.h"
#include "group.h"
#include "modify.h"
@ -139,9 +140,11 @@ nadapt(0), id_fix_diam(NULL), id_fix_chg(NULL), adapt(NULL)
} else if (strcmp(arg[iarg],"atom") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix adapt command");
adapt[nadapt].which = ATOM;
if (strcmp(arg[iarg+1],"diameter") == 0) {
if (strcmp(arg[iarg+1],"diameter") == 0 || strcmp(arg[iarg+1],"diameter/disc") == 0) {
adapt[nadapt].aparam = DIAMETER;
diamflag = 1;
discflag = 0;
if(strcmp(arg[iarg+1],"diameter/disc") == 0) discflag = 1;
} else if (strcmp(arg[iarg+1],"charge") == 0) {
adapt[nadapt].aparam = CHARGE;
chgflag = 1;
@ -428,6 +431,8 @@ void FixAdapt::init()
if (ad->aparam == DIAMETER) {
if (!atom->radius_flag)
error->all(FLERR,"Fix adapt requires atom attribute diameter");
if(discflag && domain->dimension!=2)
error->all(FLERR,"Fix adapt requires 2d simulation");
}
if (ad->aparam == CHARGE) {
if (!atom->q_flag)
@ -568,8 +573,8 @@ void FixAdapt::change_settings()
// also scale rmass to new value
if (ad->aparam == DIAMETER) {
/* `mflag` unnecessary ? the test if (!atom->radius_flag) in FixAdapt::init() should perevent `atom->rmass_flag == false`. Unless there can be combinations of atoms with `radius` but without `rmass`
It could also be unsafe since rmass_flag could be added using `fix property/atom` even for an atom_style that does not have radius attributes */
/* `mflag` unnecessary ? the test `if(!atom->radius_flag)` in `FixAdapt::init()` should perevent `atom->rmass_flag == false`. Unless there can be combinations of atom styles with `radius` but without `rmass`
It could also be unsafe since rmass_flag could be added using `fix property/atom` even for an atom_style that does not have radius attribute, although that possibility should be avoided as well with the test `if(!atom->radius_flag)` in `FixAdapt::init()` */
double density;
double *vec = fix_diam->vstore; // Get initial radius to use `scale` keyword
@ -581,12 +586,14 @@ void FixAdapt::change_settings()
for (i = 0; i < nall; i++)
if (mask[i] & groupbit) {
density = rmass[i] / (4.0*MY_PI/3.0 *
radius[i]*radius[i]*radius[i]);
if(discflag) density = rmass[i] / (MY_PI * radius[i]*radius[i]);
else density = rmass[i] / (4.0*MY_PI/3.0 *
radius[i]*radius[i]*radius[i]);
if (scaleflag) radius[i] = value * vec[i];
else radius[i] = 0.5*value;
rmass[i] = 4.0*MY_PI/3.0 *
radius[i]*radius[i]*radius[i] * density;
if(discflag) rmass[i] = MY_PI * radius[i]*radius[i] * density;
else rmass[i] = 4.0*MY_PI/3.0 *
radius[i]*radius[i]*radius[i] * density;
}
} else if (ad->aparam == CHARGE) {
@ -671,10 +678,13 @@ void FixAdapt::restore_settings()
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
density = rmass[i] / (4.0*MY_PI/3.0 *
radius[i]*radius[i]*radius[i]);
if(discflag) density = rmass[i] / (MY_PI * radius[i]*radius[i]);
else density = rmass[i] / (4.0*MY_PI/3.0 *
radius[i]*radius[i]*radius[i]);
radius[i] = vec[i];
rmass[i] = 4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i] * density;
if(discflag) rmass[i] = MY_PI * radius[i]*radius[i] * density;
else rmass[i] = 4.0*MY_PI/3.0 *
radius[i]*radius[i]*radius[i] * density;
}
}
if (chgflag) {