dihedral_nharmonic: added writing coefficient by write_data (1d970d3c) · Commits · 郑智淋 / lammps

src/USER-MISC/dihedral_nharmonic.cpp

+19 −1

Original line number	Diff line number	Diff line
		@@ -35,7 +35,9 @@ using namespace LAMMPS_NS;

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

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

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

		@@ -334,3 +336,19 @@ void DihedralNHarmonic::read_restart(FILE *fp)
		for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1;
		}

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

		void DihedralNHarmonic::write_data(FILE *fp)
		{
		fwrite(&nterms[1],sizeof(int),atom->ndihedraltypes,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, "%f ", a[i][j]);
		}
		fprintf(fp, "\n");
		}

		}

+1 −0

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

		protected:
		int *nterms;