(d6f11404) · Commits · 郑智淋 / lammps

src/pair.cpp

+27 −1

Original line number	Diff line number	Diff line
		@@ -175,6 +175,32 @@ void Pair::init()
		}
		}

		/* ----------------------------------------------------------------------
		reset all type-based params by invoking init_one() for each I,J
		called by fix adapt after it changes one or more params
		------------------------------------------------------------------------- */

		void Pair::reinit()
		{
		int i,j;
		double tmp;

		etail = ptail = 0.0;

		for (i = 1; i <= atom->ntypes; i++)
		for (j = i; j <= atom->ntypes; j++) {
		tmp = init_one(i,j);
		if (tail_flag) {
		etail += etail_ij;
		ptail += ptail_ij;
		if (i != j) {
		etail += etail_ij;
		ptail += ptail_ij;
		}
		}
		}
		}

		/* ----------------------------------------------------------------------
		init specific to a pair style
		specific pair style can override this function
		@@ -211,7 +237,7 @@ double Pair::mix_energy(double eps1, double eps2, double sig1, double sig2)
		value = sqrt(eps1*eps2);
		else if (mix_flag == SIXTHPOWER)
		value = 2.0 * sqrt(eps1eps2)
		pow(sig1,3.0) * pow(sig2,3.0) / (pow(sig1,6.0) * pow(sig2,6.0));
		pow(sig1,3.0) * pow(sig2,3.0) / (pow(sig1,6.0) + pow(sig2,6.0));
		return value;
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -60,6 +60,7 @@ class Pair : protected Pointers {
		// top-level Pair methods

		void init();
		void reinit();
		double mix_energy(double, double, double, double);
		double mix_distance(double, double);
		void write_file(int, char **);