add support for USER-TALLY to pair styles hybrid and hybrid/overlay (f0681f7e) · Commits · 郑智淋 / lammps

src/pair.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -194,8 +194,8 @@ class Pair : protected Pointers {
		int num_tally_compute;
		class Compute **list_tally_compute;
		public:
		void add_tally_callback(class Compute *);
		void del_tally_callback(class Compute *);
		virtual void add_tally_callback(class Compute *);
		virtual void del_tally_callback(class Compute *);

		protected:
		int instance_me; // which Pair class instantiation I am

+17 −0

Original line number	Diff line number	Diff line
		@@ -169,6 +169,23 @@ void PairHybrid::compute(int eflag, int vflag)
		if (vflag_fdotr) virial_fdotr_compute();
		}


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

		void PairHybrid::add_tally_callback(Compute *ptr)
		{
		for (int m = 0; m < nstyles; m++)
		styles[m]->add_tally_callback(ptr);
		}

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

		void PairHybrid::del_tally_callback(Compute *ptr)
		{
		for (int m = 0; m < nstyles; m++)
		styles[m]->del_tally_callback(ptr);
		}

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

		void PairHybrid::compute_inner()

+3 −0

Original line number	Diff line number	Diff line
		@@ -55,6 +55,9 @@ class PairHybrid : public Pair {

		int check_ijtype(int, int, char *);

		virtual void add_tally_callback(class Compute *);
		virtual void del_tally_callback(class Compute *);

		protected:
		int nstyles; // # of sub-styles
		Pair **styles; // list of Pair style classes