scale diameter and charge incrementally without using fix store. Corrects bug... (03419b39) · Commits · 郑智淋 / lammps

src/fix_adapt.cpp

+11 −17

Original line number	Diff line number	Diff line
		@@ -238,6 +238,7 @@ int FixAdapt::setmask()

		void FixAdapt::post_constructor()
		{
		if (!resetflag) return;
		if (!diamflag && !chgflag) return;

		// new id = fix-ID + FIX_STORE_ATTRIBUTE
		@@ -268,9 +269,8 @@ void FixAdapt::post_constructor()
		double *radius = atom->radius;
		int *mask = atom->mask;
		int nlocal = atom->nlocal;
		int nall = nlocal + atom->nghost;

		for (int i = 0; i < nall; i++) {
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) vec[i] = radius[i];
		else vec[i] = 0.0;
		}
		@@ -292,9 +292,8 @@ void FixAdapt::post_constructor()
		double *q = atom->q;
		int *mask = atom->mask;
		int nlocal = atom->nlocal;
		int nall = nlocal + atom->nghost;

		for (int i = 0; i < nall; i++) {
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) vec[i] = q[i];
		else vec[i] = 0.0;
		}
		@@ -436,10 +435,12 @@ void FixAdapt::init()
		error->all(FLERR,"Fix adapt requires atom attribute mass");
		if (discflag && domain->dimension!=2)
		error->all(FLERR,"Fix adapt requires 2d simulation");
		if(scaleflag) diam_scale = 1.0;
		}
		if (ad->aparam == CHARGE) {
		if (!atom->q_flag)
		error->all(FLERR,"Fix adapt requires atom attribute charge");
		if(scaleflag) chg_scale = 1.0;
		}
		}
		}
		@@ -578,9 +579,6 @@ void FixAdapt::change_settings()
		if (ad->aparam == DIAMETER) {
		double density;

		// Get initial diameter if `scale` keyword is used

		double *vec = fix_diam->vstore;
		double *radius = atom->radius;
		double *rmass = atom->rmass;
		int *mask = atom->mask;
		@@ -592,18 +590,15 @@ void FixAdapt::change_settings()
		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];
		if (scaleflag) radius[i] = value * radius[i] / diam_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 (scaleflag) diam_scale = value;

		} else if (ad->aparam == CHARGE) {

		// Get initial charge if `scale` keyword is used

		double *vec = fix_chg->vstore;
		double *q = atom->q;
		int *mask = atom->mask;
		int nlocal = atom->nlocal;
		@@ -611,9 +606,10 @@ void FixAdapt::change_settings()

		for (i = 0; i < nall; i++)
		if (mask[i] & groupbit) {
		if (scaleflag) q[i] = value * vec[i];
		if (scaleflag) q[i] = value * q[i] / chg_scale;
		else q[i] = value;
		}
		if (scaleflag) chg_scale = value;
		}
		}
		}
		@@ -681,9 +677,8 @@ void FixAdapt::restore_settings()
		double *rmass = atom->rmass;
		int *mask = atom->mask;
		int nlocal = atom->nlocal;
		int nall = nlocal + atom->nghost;

		for (int i = 0; i < nall; i++)
		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
		@@ -699,9 +694,8 @@ void FixAdapt::restore_settings()
		double *q = atom->q;
		int *mask = atom->mask;
		int nlocal = atom->nlocal;
		int nall = nlocal + atom->nghost;

		for (int i = 0; i < nall; i++)
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) q[i] = vec[i];
		}
		}

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;
		double diam_scale,chg_scale;
		int discflag;

		struct Adapt {

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