(b17d4fc4) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_eam.cpp

+3 −5

Original line number	Diff line number	Diff line
		@@ -672,11 +672,10 @@ void PairEAM::file2array()

		int irow,icol;
		for (i = 1; i <= ntypes; i++) {
		irow = map[i];
		if (irow == -1) continue;
		for (j = 1; j <= ntypes; j++) {
		irow = map[i];
		icol = map[j];
		if (icol == -1) continue;
		if (irow == -1 \|\| icol == -1) continue;
		if (irow < icol) {
		irow = map[j];
		icol = map[i];
		@@ -807,7 +806,6 @@ void PairEAM::single(int i, int j, int itype, int jtype,

		void PairEAM::single_embed(int i, int itype, double &phi)
		{
		printf("AAA %d\n",i);
		double p = rho[i]*rdrho + 1.0;
		int m = static_cast<int> (p);
		m = MAX(1,MIN(m,nrho-1));

+2 −3

Original line number	Diff line number	Diff line
		@@ -302,11 +302,10 @@ void PairEAMAlloy::file2array()

		int irow,icol;
		for (i = 1; i <= ntypes; i++) {
		irow = map[i];
		if (irow == -1) continue;
		for (j = 1; j <= ntypes; j++) {
		irow = map[i];
		icol = map[j];
		if (icol == -1) continue;
		if (irow == -1 \|\| icol == -1) continue;
		if (irow < icol) {
		irow = map[j];
		icol = map[i];

+2 −3

+2 −2

Original line number	Diff line number	Diff line
		@@ -157,11 +157,11 @@ Pair Force::new_pair(char style)

		Pair Force::pair_match(char word)
		{
		if (strstr(pair_style,word) == 0) return pair;
		if (strstr(pair_style,word)) return pair;
		else if (strcmp(pair_style,"hybrid") == 0) {
		PairHybrid pair_hybrid = (PairHybrid ) pair;
		for (int i = 0; i < pair_hybrid->nstyles; i++)
		if (strstr(pair_hybrid->keywords[i],word) == 0)
		if (strstr(pair_hybrid->keywords[i],word))
		return pair_hybrid->styles[i];
		}
		return NULL;