implement diameter/disc option for 2d simulations (14bade97) · Commits · 郑智淋 / lammps

src/fix_adapt.cpp

+20 −10

Original line number	Diff line number	Diff line
		@@ -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
		@@ -581,11 +586,13 @@ void FixAdapt::change_settings()

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

		@@ -671,10 +678,13 @@ void FixAdapt::restore_settings()

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

src/fix_adapt.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -47,6 +47,7 @@ class FixAdapt : public Fix {
		int nlevels_respa;
		char id_fix_diam,id_fix_chg;
		class FixStore fix_diam,fix_chg;
		int discflag;

		struct Adapt {
		int which,ivar;

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