(6e26c63b) · Commits · 郑智淋 / lammps

src/min.cpp

+56 −0

Original line number	Diff line number	Diff line
		@@ -377,7 +377,14 @@ void Min::eng_force(int pndof, double px, double ph, double *px0,
		timer->stamp(TIME_NEIGHBOR);
		setup_vectors();

		// update x0 for atoms that migrated
		// must do minimum_image on box size when x0 was stored
		// domain->set_global_box() changes to x0 box, then restores current box

		if (resetflag) {
		box_swap();
		domain->set_global_box();

		double **x = atom->x;
		double **x0 = fix_minimize->x0;
		int nlocal = atom->nlocal;
		@@ -392,6 +399,9 @@ void Min::eng_force(int pndof, double px, double ph, double *px0,
		if (dy != dy0) x0[i][1] = x[i][1] - dy;
		if (dz != dz0) x0[i][2] = x[i][2] - dz;
		}

		box_swap();
		domain->set_global_box();
		}
		}

		@@ -560,6 +570,7 @@ int Min::linemin_backtrack(int n, double x, double dir,

		// store coords and other dof at start of linesearch

		box_store();
		for (i = 0; i < n; i++) x0[i] = x[i];
		if (nextra) modify->min_store();

		@@ -656,6 +667,7 @@ int Min::linemin_quadratic(int n, double x, double dir,

		// store coords and other dof at start of linesearch

		box_store();
		for (i = 0; i < n; i++) x0[i] = x[i];
		if (nextra) modify->min_store();

		@@ -868,3 +880,47 @@ void Min::ev_set(int ntimestep)
		if (vflag_atom) update->vflag_atom = update->ntimestep;
		vflag = vflag_global + vflag_atom;
		}

		/* ----------------------------------------------------------------------
		store box size at beginning of line search
		------------------------------------------------------------------------- */

		void Min::box_store()
		{
		boxlo0[0] = domain->boxlo[0];
		boxlo0[1] = domain->boxlo[1];
		boxlo0[2] = domain->boxlo[2];

		boxhi0[0] = domain->boxhi[0];
		boxhi0[1] = domain->boxhi[1];
		boxhi0[2] = domain->boxhi[2];
		}

		/* ----------------------------------------------------------------------
		swap current box size with stored box size
		------------------------------------------------------------------------- */

		void Min::box_swap()
		{
		double tmp;

		tmp = boxlo0[0];
		boxlo0[0] = domain->boxlo[0];
		domain->boxlo[0] = tmp;
		tmp = boxlo0[1];
		boxlo0[1] = domain->boxlo[1];
		domain->boxlo[1] = tmp;
		tmp = boxlo0[2];
		boxlo0[2] = domain->boxlo[2];
		domain->boxlo[2] = tmp;

		tmp = boxhi0[0];
		boxhi0[0] = domain->boxhi[0];
		domain->boxhi[0] = tmp;
		tmp = boxhi0[1];
		boxhi0[1] = domain->boxhi[1];
		domain->boxhi[1] = tmp;
		tmp = boxhi0[2];
		boxhi0[2] = domain->boxhi[2];
		domain->boxhi[2] = tmp;
		}

src/min.h

+5 −0

Original line number	Diff line number	Diff line
		@@ -66,6 +66,9 @@ class Min : protected Pointers {
		double *gextra;
		double *hextra;

		double boxlo0[3]; // box size at start of linesearch
		double boxhi0[3];

		// ptr to linemin functions

		void setup();
		@@ -83,6 +86,8 @@ class Min : protected Pointers {

		void ev_setup();
		void ev_set(int);
		void box_store();
		void box_swap();
		};

		}

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