abort with an error when a pair style incorrectly advertises a restart ability (5cdc6097) · Commits · 郑智淋 / lammps

src/pair.cpp

+6 −0

Original line number	Diff line number	Diff line
		@@ -692,6 +692,12 @@ void Pair::compute_dummy(int eflag, int vflag)
		else evflag = 0;
		}

		/* ---------------------------------------------------------------------- */
		void Pair::read_restart(FILE *)
		{
		error->all(FLERR,"BUG: restartinfo=1 but no restart support in pair style");
		}

		/* -------------------------------------------------------------------
		register a callback to a compute, so it can compute and accumulate
		additional properties during the pair computation from within

src/pair.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -156,7 +156,7 @@ class Pair : protected Pointers {
		virtual void free_disp_tables();

		virtual void write_restart(FILE *) {}
		virtual void read_restart(FILE *) {}
		virtual void read_restart(FILE *);
		virtual void write_restart_settings(FILE *) {}
		virtual void read_restart_settings(FILE *) {}
		virtual void write_data(FILE *) {}

src/read_restart.cpp

+15 −15

Original line number	Diff line number	Diff line
		@@ -948,13 +948,13 @@ void ReadRestart::force_fields()
		style = read_string();
		force->create_pair(style,1);
		delete [] style;
		force->pair->read_restart(fp);
		if (comm->me ==0) {
		if (screen) fprintf(screen," restored pair style %s from "
		if (screen) fprintf(screen," restoring pair style %s from "
		"restart\n", force->pair_style);
		if (logfile) fprintf(logfile," restored pair style %s from "
		if (logfile) fprintf(logfile," restoring pair style %s from "
		"restart\n", force->pair_style);
		}
		force->pair->read_restart(fp);

		} else if (flag == NO_PAIR) {
		style = read_string();
		@@ -971,49 +971,49 @@ void ReadRestart::force_fields()
		style = read_string();
		force->create_bond(style,1);
		delete [] style;
		force->bond->read_restart(fp);
		if (comm->me ==0) {
		if (screen) fprintf(screen," restored bond style %s from "
		if (screen) fprintf(screen," restoring bond style %s from "
		"restart\n", force->bond_style);
		if (logfile) fprintf(logfile," restored bond style %s from "
		if (logfile) fprintf(logfile," restoring bond style %s from "
		"restart\n", force->bond_style);
		}
		force->bond->read_restart(fp);

		} else if (flag == ANGLE) {
		style = read_string();
		force->create_angle(style,1);
		delete [] style;
		force->angle->read_restart(fp);
		if (comm->me ==0) {
		if (screen) fprintf(screen," restored angle style %s from "
		if (screen) fprintf(screen," restoring angle style %s from "
		"restart\n", force->angle_style);
		if (logfile) fprintf(logfile," restored angle style %s from "
		if (logfile) fprintf(logfile," restoring angle style %s from "
		"restart\n", force->angle_style);
		}
		force->angle->read_restart(fp);

		} else if (flag == DIHEDRAL) {
		style = read_string();
		force->create_dihedral(style,1);
		delete [] style;
		force->dihedral->read_restart(fp);
		if (comm->me ==0) {
		if (screen) fprintf(screen," restored dihedral style %s from "
		if (screen) fprintf(screen," restoring dihedral style %s from "
		"restart\n", force->dihedral_style);
		if (logfile) fprintf(logfile," restored dihedral style %s from "
		if (logfile) fprintf(logfile," restoring dihedral style %s from "
		"restart\n", force->dihedral_style);
		}
		force->dihedral->read_restart(fp);

		} else if (flag == IMPROPER) {
		style = read_string();
		force->create_improper(style,1);
		delete [] style;
		force->improper->read_restart(fp);
		if (comm->me ==0) {
		if (screen) fprintf(screen," restored improper style %s from "
		if (screen) fprintf(screen," restoring improper style %s from "
		"restart\n", force->improper_style);
		if (logfile) fprintf(logfile," restored improper style %s from "
		if (logfile) fprintf(logfile," restoring improper style %s from "
		"restart\n", force->improper_style);
		}
		force->improper->read_restart(fp);

		} else error->all(FLERR,
		"Invalid flag in force field section of restart file");

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