Fixed potential file parsing when NULL or only some elements are used. (e9b4ab73) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_extep.cpp

+14 −11

Original line number	Diff line number	Diff line
		@@ -653,15 +653,15 @@ void PairExTeP::read_file(char *file)
		// if all 3 args are in element list, then parse this line
		// else skip to next line

		for (ielement = 0; ielement < nelements; ielement++)
		for (ielement = 0; ielement < atom->ntypes; ielement++)
		if (strcmp(words[0],elements[ielement]) == 0) break;
		if (ielement == nelements) continue;
		for (jelement = 0; jelement < nelements; jelement++)
		if (ielement == atom->ntypes) continue;
		for (jelement = 0; jelement < atom->ntypes; jelement++)
		if (strcmp(words[1],elements[jelement]) == 0) break;
		if (jelement == nelements) continue;
		for (kelement = 0; kelement < nelements; kelement++)
		if (jelement == atom->ntypes) continue;
		for (kelement = 0; kelement < atom->ntypes; kelement++)
		if (strcmp(words[2],elements[kelement]) == 0) break;
		if (kelement == nelements) continue;
		if (kelement == atom->ntypes) continue;

		// load up parameter settings and error check their values

		@@ -705,7 +705,7 @@ void PairExTeP::read_file(char *file)
		error->all(FLERR,"Illegal ExTeP parameter");

		nparams++;
		if (nparams >= pow(atom->ntypes,3)) break;
		if (nparams >= pow(nelements,3)) break;
		}

		// deallocate words array
		@@ -746,6 +746,9 @@ void PairExTeP::read_file(char *file)
		nwords = atom->count_words(line);
		if (nwords == 0) continue;

		//skip a line if it is an unused single entry
		if (nwords == 17) continue;

		if (nwords != params_per_line)
		error->all(FLERR,"Incorrect format in ExTeP potential file");

		@@ -761,12 +764,12 @@ void PairExTeP::read_file(char *file)
		// these lines set ielement and jelement to the
		// integers matching the strings from the input

		for (ielement = 0; ielement < nelements; ielement++)
		for (ielement = 0; ielement < atom->ntypes; ielement++)
		if (strcmp(words[0],elements[ielement]) == 0) break;
		if (ielement == nelements) continue;
		for (jelement = 0; jelement < nelements; jelement++)
		if (ielement == atom->ntypes) continue;
		for (jelement = 0; jelement < atom->ntypes; jelement++)
		if (strcmp(words[1],elements[jelement]) == 0) break;
		if (jelement == nelements) continue;
		if (jelement == atom->ntypes) continue;

		int Ni = atoi(words[2]);
		int Nj = atoi(words[3]);

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