save diameter and charge scale for restart. Need a switch te default values to 1 during init (1add74b8) · Commits · 郑智淋 / lammps

src/fix_adapt.cpp

+31 −2

Original line number	Diff line number	Diff line
		@@ -50,6 +50,7 @@ nadapt(0), id_fix_diam(NULL), id_fix_chg(NULL), adapt(NULL)

		dynamic_group_allow = 1;
		create_attribute = 1;
		restart_global = 1;

		// count # of adaptations

		@@ -435,12 +436,12 @@ 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;
		diam_scale = 1.0; // Here I would like if(!restart_reset) 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;
		chg_scale = 1.0; // Same here, default to 1 when fix is no restarted
		}
		}
		}
		@@ -478,6 +479,8 @@ void FixAdapt::init()

		if (strstr(update->integrate_style,"respa"))
		nlevels_respa = ((Respa *) update->integrate)->nlevels;

		if(restart_reset) restart_reset = 0;
		}

		/* ---------------------------------------------------------------------- */
		@@ -715,3 +718,29 @@ void FixAdapt::set_arrays(int i)
		if (fix_diam) fix_diam->vstore[i] = atom->radius[i];
		if (fix_chg) fix_chg->vstore[i] = atom->q[i];
		}

		/* ----------------------------------------------------------------------
		write scale factors for diameter and charge to restart file
		------------------------------------------------------------------------- */

		void FixAdapt::write_restart(FILE *fp)
		{
		int size = 2*sizeof(double);

		fwrite(&size,sizeof(int),1,fp);
		fwrite(&diam_scale,sizeof(double),1,fp);
		fwrite(&chg_scale,sizeof(double),1,fp);
		}


		/* ----------------------------------------------------------------------
		use scale factors from restart file to restart the Fix
		------------------------------------------------------------------------- */

		void FixAdapt::restart(char *buf)
		{
		double dbuf = (double ) buf;

		diam_scale = dbuf[0];
		chg_scale = dbuf[1];
		}
		No newline at end of file

src/fix_adapt.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -40,6 +40,8 @@ class FixAdapt : public Fix {
		void setup_pre_force_respa(int,int);
		void pre_force_respa(int,int,int);
		void set_arrays(int);
		void write_restart(FILE *);
		void restart(char *);

		private:
		int nadapt,resetflag,scaleflag;

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