Merge branch 'molecule-template-validity-checks' of... (ef3c0dbf) · Commits · 郑智淋 / lammps

src/molecule.cpp

+23 −18

Original line number	Diff line number	Diff line
		@@ -684,7 +684,7 @@ void Molecule::types(char *line)
		}

		for (int i = 0; i < natoms; i++)
		if (type[i] <= 0)
		if (type[i] <= 0 \|\| type[i] > atom->ntypes)
		error->all(FLERR,"Invalid atom type in molecule file");

		for (int i = 0; i < natoms; i++)
		@@ -771,10 +771,10 @@ void Molecule::bonds(int flag, char *line)
		error->all(FLERR,"Invalid Bonds section in molecule file");
		itype += boffset;

		if (atom1 <= 0 \|\| atom1 > natoms \|\|
		atom2 <= 0 \|\| atom2 > natoms)
		if ((atom1 <= 0) \|\| (atom1 > natoms) \|\|
		(atom2 <= 0) \|\| (atom2 > natoms) \|\| (atom1 == atom2))
		error->one(FLERR,"Invalid atom ID in Bonds section of molecule file");
		if (itype <= 0)
		if (itype <= 0 \|\| itype > atom->nbondtypes)
		error->one(FLERR,"Invalid bond type in Bonds section of molecule file");

		if (flag) {
		@@ -829,11 +829,12 @@ void Molecule::angles(int flag, char *line)
		error->all(FLERR,"Invalid Angles section in molecule file");
		itype += aoffset;

		if (atom1 <= 0 \|\| atom1 > natoms \|\|
		atom2 <= 0 \|\| atom2 > natoms \|\|
		atom3 <= 0 \|\| atom3 > natoms)
		if ((atom1 <= 0) \|\| (atom1 > natoms) \|\|
		(atom2 <= 0) \|\| (atom2 > natoms) \|\|
		(atom3 <= 0) \|\| (atom3 > natoms) \|\|
		(atom1 == atom2) \|\| (atom1 == atom3) \|\| (atom2 == atom3))
		error->one(FLERR,"Invalid atom ID in Angles section of molecule file");
		if (itype <= 0)
		if (itype <= 0 \|\| itype > atom->nangletypes)
		error->one(FLERR,"Invalid angle type in Angles section of molecule file");

		if (flag) {
		@@ -902,13 +903,15 @@ void Molecule::dihedrals(int flag, char *line)
		error->all(FLERR,"Invalid Dihedrals section in molecule file");
		itype += doffset;

		if (atom1 <= 0 \|\| atom1 > natoms \|\|
		atom2 <= 0 \|\| atom2 > natoms \|\|
		atom3 <= 0 \|\| atom3 > natoms \|\|
		atom4 <= 0 \|\| atom4 > natoms)
		if ((atom1 <= 0) \|\| (atom1 > natoms) \|\|
		(atom2 <= 0) \|\| (atom2 > natoms) \|\|
		(atom3 <= 0) \|\| (atom3 > natoms) \|\|
		(atom4 <= 0) \|\| (atom4 > natoms) \|\|
		(atom1 == atom2) \|\| (atom1 == atom3) \|\| (atom1 == atom4) \|\|
		(atom2 == atom3) \|\| (atom2 == atom4) \|\| (atom3 == atom4))
		error->one(FLERR,
		"Invalid atom ID in dihedrals section of molecule file");
		if (itype <= 0)
		if (itype <= 0 \|\| itype > atom->ndihedraltypes)
		error->one(FLERR,
		"Invalid dihedral type in dihedrals section of molecule file");

		@@ -989,13 +992,15 @@ void Molecule::impropers(int flag, char *line)
		error->all(FLERR,"Invalid Impropers section in molecule file");
		itype += ioffset;

		if (atom1 <= 0 \|\| atom1 > natoms \|\|
		atom2 <= 0 \|\| atom2 > natoms \|\|
		atom3 <= 0 \|\| atom3 > natoms \|\|
		atom4 <= 0 \|\| atom4 > natoms)
		if ((atom1 <= 0) \|\| (atom1 > natoms) \|\|
		(atom2 <= 0) \|\| (atom2 > natoms) \|\|
		(atom3 <= 0) \|\| (atom3 > natoms) \|\|
		(atom4 <= 0) \|\| (atom4 > natoms) \|\|
		(atom1 == atom2) \|\| (atom1 == atom3) \|\| (atom1 == atom4) \|\|
		(atom2 == atom3) \|\| (atom2 == atom4) \|\| (atom3 == atom4))
		error->one(FLERR,
		"Invalid atom ID in impropers section of molecule file");
		if (itype <= 0)
		if (itype <= 0 \|\| itype > atom->nimpropertypes)
		error->one(FLERR,
		"Invalid improper type in impropers section of molecule file");

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