make edge atoms optional (ebe622ff) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_bond_react.cpp

+5 −3

Original line number	Diff line number	Diff line
		@@ -264,6 +264,9 @@ FixBondReact::FixBondReact(LAMMPS lmp, int narg, char *arg) :
		memory->create(edge,max_natoms,nreacts,"bond/react:edge");
		memory->create(landlocked_atoms,max_natoms,nreacts,"bond/react:landlocked_atoms");

		for (int j = 0; j < nreacts; j++)
		for (int i = 0; i < onemol->natoms; i++) edge[i][j] = 0;

		// read all superimpose files afterward
		for (int i = 0; i < nreacts; i++) {
		open(files[i]);
		@@ -2445,7 +2448,6 @@ void FixBondReact::read(int myrxn)
		sscanf(line,"%d",&jbonding[myrxn]);
		} else if (strcmp(keyword,"EdgeIDs") == 0) {
		edgeflag = 1;
		for (int i = 0; i < onemol->natoms; i++) edge[i][myrxn] = 0;
		EdgeIDs(line, myrxn);
		} else if (strcmp(keyword,"Equivalences") == 0) {
		equivflag = 1;
		@@ -2457,8 +2459,8 @@ void FixBondReact::read(int myrxn)
		}

		// error check
		if (bondflag == 0 \|\| equivflag == 0 \|\| edgeflag == 0)
		error->all(FLERR,"Superimpose file missing BondingIDs, EdgeIDs, or Equivalences section\n");
		if (bondflag == 0 \|\| equivflag == 0)
		error->all(FLERR,"Superimpose file missing BondingIDs or Equivalences section\n");
		}

		void FixBondReact::EdgeIDs(char *line, int myrxn)