Merge pull request #244 from ketankhare/patch-2 (8214555b) · Commits · 郑智淋 / lammps

src/USER-MISC/dihedral_fourier.cpp

+19 −1

Original line number	Diff line number	Diff line
		@@ -38,7 +38,10 @@ using namespace MathConst;

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

		DihedralFourier::DihedralFourier(LAMMPS *lmp) : Dihedral(lmp) {}
		DihedralFourier::DihedralFourier(LAMMPS *lmp) : Dihedral(lmp)
		{
		writedata = 1;
		}

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

		@@ -401,3 +404,18 @@ void DihedralFourier::read_restart(FILE *fp)
		}
		}

		/* ----------------------------------------------------------------------
		proc 0 writes to data file
		------------------------------------------------------------------------- */

		void DihedralFourier::write_data(FILE *fp)
		{
		for (int i = 1; i <= atom->ndihedraltypes; i++)
		{
		fprintf(fp,"%d %d",i,nterms[i]);
		for(int j = 0; j < nterms[i]; j++)
		fprintf(fp," %g %d %g",k[i][j],multiplicity[i][j],shift[i][j]);
		fprintf(fp,"\n");
		}
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -33,6 +33,7 @@ class DihedralFourier : public Dihedral {
		void coeff(int, char **);
		void write_restart(FILE *);
		void read_restart(FILE *);
		void write_data(FILE *);

		protected:
		double k,cos_shift,sin_shift,shift;