store only dihedral style info in restart, no coeffs (c0c61268) · Commits · 郑智淋 / lammps

src/USER-MISC/dihedral_table_cut.cpp

+0 −13

Original line number	Diff line number	Diff line
		@@ -1006,10 +1006,6 @@ void DihedralTableCut::write_restart(FILE *fp)
		{
		fwrite(&tabstyle,sizeof(int),1,fp);
		fwrite(&tablength,sizeof(int),1,fp);

		fwrite(&aat_k[1],sizeof(double),atom->ndihedraltypes,fp);
		fwrite(&aat_theta0_1[1],sizeof(double),atom->ndihedraltypes,fp);
		fwrite(&aat_theta0_2[1],sizeof(double),atom->ndihedraltypes,fp);
		}

		/* ----------------------------------------------------------------------
		@@ -1023,19 +1019,10 @@ void DihedralTableCut::read_restart(FILE *fp)
		if (comm->me == 0) {
		fread(&tabstyle,sizeof(int),1,fp);
		fread(&tablength,sizeof(int),1,fp);

		fread(&aat_k[1],sizeof(double),atom->ndihedraltypes,fp);
		fread(&aat_theta0_1[1],sizeof(double),atom->ndihedraltypes,fp);
		fread(&aat_theta0_2[1],sizeof(double),atom->ndihedraltypes,fp);
		}

		MPI_Bcast(&aat_k[1],atom->ndihedraltypes,MPI_DOUBLE,0,world);
		MPI_Bcast(&aat_theta0_1[1],atom->ndihedraltypes,MPI_DOUBLE,0,world);
		MPI_Bcast(&aat_theta0_2[1],atom->ndihedraltypes,MPI_DOUBLE,0,world);
		MPI_Bcast(&tabstyle,1,MPI_INT,0,world);
		MPI_Bcast(&tablength,1,MPI_INT,0,world);

		for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1;
		}

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

+0 −1

Original line number	Diff line number	Diff line
		@@ -33,7 +33,6 @@ class DihedralTableCut : public Dihedral {
		void coeff(int, char **);
		void write_restart(FILE *);
		void read_restart(FILE *);
		double single(int type, int i1, int i2, int i3, int i4);

		protected:
		double aat_k,aat_theta0_1,*aat_theta0_2;