append all svector entries instead of copying over each other (41d9dbff) · Commits · 郑智淋 / lammps

src/pair_hybrid.cpp

+7 −6

Original line number	Diff line number	Diff line
		@@ -363,12 +363,12 @@ void PairHybrid::flags()
		if (styles[m]->compute_flag) compute_flag = 1;
		}

		// single_extra = min of all sub-style single_extra
		// single_extra = sum of all sub-style single_extra
		// allocate svector

		single_extra = styles[0]->single_extra;
		for (m = 1; m < nstyles; m++)
		single_extra = MIN(single_extra,styles[m]->single_extra);
		single_extra = 0;
		for (m = 0; m < nstyles; m++)
		single_extra += styles[m]->single_extra;

		if (single_extra) {
		delete [] svector;
		@@ -758,6 +758,7 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
		double fone;
		fforce = 0.0;
		double esum = 0.0;
		int n = 0;

		for (int m = 0; m < nmap[itype][jtype]; m++) {
		if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {
		@@ -776,8 +777,8 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
		// copy substyle extra values into hybrid's svector

		if (single_extra && styles[map[itype][jtype][m]]->single_extra)
		for (int n = 0; n < single_extra; n++)
		svector[n] = styles[map[itype][jtype][m]]->svector[n];
		for (int l = 0; l < styles[map[itype][jtype][m]]->single_extra; l++)
		svector[n++] = styles[map[itype][jtype][m]]->svector[l];
		}
		}