Small changes to base dihedral_harmonic class (fb0dee49) · Commits · 郑智淋 / lammps

src/MOLECULE/dihedral_harmonic.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -42,7 +42,7 @@ DihedralHarmonic::DihedralHarmonic(LAMMPS *lmp) : Dihedral(lmp)

		DihedralHarmonic::~DihedralHarmonic()
		{
		if (allocated) {
		if (allocated && !copymode) {
		memory->destroy(setflag);
		memory->destroy(k);
		memory->destroy(sign);

+3 −3

Original line number	Diff line number	Diff line
		@@ -29,16 +29,16 @@ class DihedralHarmonic : public Dihedral {
		DihedralHarmonic(class LAMMPS *);
		virtual ~DihedralHarmonic();
		virtual void compute(int, int);
		void coeff(int, char **);
		virtual void coeff(int, char **);
		void write_restart(FILE *);
		void read_restart(FILE *);
		virtual void read_restart(FILE *);
		void write_data(FILE *);

		protected:
		double k,cos_shift,*sin_shift;
		int sign,multiplicity;

		void allocate();
		virtual void allocate();
		};

		}