Merge pull request #232 from akohlmey/small-bugfixes (477ddaf1) · Commits · 郑智淋 / lammps

src/MOLECULE/bond_table.cpp

+12 −3

Original line number	Diff line number	Diff line
		@@ -585,17 +585,26 @@ double BondTable::splint(double xa, double ya, double *y2a, int n, double x)

		/* ----------------------------------------------------------------------
		calculate potential u and force f at distance x
		insure x is between bond min/max
		insure x is between bond min/max, exit with error if not
		------------------------------------------------------------------------- */

		void BondTable::uf_lookup(int type, double x, double &u, double &f)
		{
		int itable;
		double fraction,a,b;
		char estr[128];

		Table *tb = &tables[tabindex[type]];
		x = MAX(x,tb->lo);
		x = MIN(x,tb->hi);
		if (x < tb->lo) {
		sprintf(estr,"Bond length < table inner cutoff: "
		"type %d length %g",type,x);
		error->one(FLERR,estr);
		}
		if (x > tb->hi) {
		sprintf(estr,"Bond length > table outer cutoff: "
		"type %d length %g",type,x);
		error->one(FLERR,estr);
		}

		if (tabstyle == LINEAR) {
		itable = static_cast<int> ((x - tb->lo) * tb->invdelta);

+1 −0

Original line number	Diff line number	Diff line
		@@ -159,6 +159,7 @@ void CreateBox::command(int narg, char **arg)
		} else if (strcmp(arg[iarg],"extra/special/per/atom") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal create_box command");
		force->special_extra = force->inumeric(FLERR,arg[iarg+1]);
		atom->maxspecial += force->special_extra;
		iarg += 2;
		} else error->all(FLERR,"Illegal create_box command");
		}

+4 −0

Original line number	Diff line number	Diff line
		@@ -595,6 +595,10 @@ void Molecule::read(int flag)
		// set maxspecial on first pass, so allocate() has a size

		if (bondflag && specialflag == 0) {
		if (domain->box_exist == 0)
		error->all(FLERR,"Cannot auto-generate special bonds before "
		"simulation box is defined");

		maxspecial = atom->maxspecial;
		if (flag) {
		special_generate();