Enable write_data for dihedral_fourier (d7c77a41) · Commits · 郑智淋 / lammps

src/USER-MISC/dihedral_fourier.cpp

+20 −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 +404,19 @@ 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");

		}
		}