use min_post_force() method to hook fix halt into minimization (80e0ddda) · Commits · 郑智淋 / lammps

src/fix_halt.cpp

+5 −1

Original line number	Diff line number	Diff line
		@@ -119,6 +119,7 @@ int FixHalt::setmask()
		int mask = 0;
		mask \|= END_OF_STEP;
		mask \|= POST_RUN;
		mask \|= MIN_POST_FORCE;
		return mask;
		}

		@@ -138,14 +139,17 @@ void FixHalt::init()
		// settings used by TLIMIT

		nextstep = (update->ntimestep/nevery)*nevery + nevery;
		thisstep = -1;
		tratio = 0.5;
		}

		/* ---------------------------------------------------------------------- */

		void FixHalt::min_step(double, double *)
		void FixHalt::min_post_force(int /* vflag */)
		{
		if (update->ntimestep == thisstep) return;
		if ((update->ntimestep % nevery) == 0) end_of_step();
		thisstep = update->ntimestep;
		}

		/* ---------------------------------------------------------------------- */

+2 −2

Original line number	Diff line number	Diff line
		@@ -32,12 +32,12 @@ class FixHalt : public Fix {
		int setmask();
		void init();
		void end_of_step();
		void min_step(double, double *);
		void min_post_force(int);
		void post_run();

		private:
		int attribute,operation,eflag,msgflag,ivar;
		bigint nextstep;
		bigint nextstep,thisstep;
		double value,tratio;
		char *idvar;