separate out svector handling to new virtual functions, so it can be handled... (1e0cd0b2) · Commits · 郑智淋 / lammps

src/pair_hybrid.cpp

+27 −9

Original line number	Diff line number	Diff line
		@@ -362,13 +362,21 @@ void PairHybrid::flags()
		if (styles[m]->tip4pflag) tip4pflag = 1;
		if (styles[m]->compute_flag) compute_flag = 1;
		}
		init_svector();
		}

		/* ----------------------------------------------------------------------
		initialize Pair::svector array
		------------------------------------------------------------------------- */

		void PairHybrid::init_svector()
		{
		// single_extra = list all sub-style single_extra
		// allocate svector

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

		if (single_extra) {
		delete [] svector;
		@@ -759,7 +767,6 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
		fforce = 0.0;
		double esum = 0.0;
		int n = 0;
		if (single_extra) memset(svector,0,single_extra*sizeof(double));

		for (int m = 0; m < nmap[itype][jtype]; m++) {
		if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {
		@@ -774,18 +781,29 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
		esum += styles[map[itype][jtype][m]]->
		single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fone);
		fforce += fone;

		// copy substyle extra values into hybrid's svector

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

		if (single_extra) copy_svector(itype,jtype);
		return esum;
		}

		/* ----------------------------------------------------------------------
		copy Pair::svector data
		------------------------------------------------------------------------- */

		void PairHybrid::copy_svector(int itype, int jtype)
		{
		memset(svector,0,single_extra*sizeof(double));

		// there is only one style in pair style hybrid for a pair of atom types
		Pair *this_style = styles[map[itype][jtype][0]];

		for (int l = 0; this_style->single_extra; ++l) {
		svector[l] = this_style->svector[l];
		}
		}

		/* ----------------------------------------------------------------------
		modify parameters of the pair style and its sub-styles
		------------------------------------------------------------------------- */

src/pair_hybrid.h

+3 −0

Original line number	Diff line number	Diff line
		@@ -77,6 +77,9 @@ class PairHybrid : public Pair {
		void allocate();
		void flags();

		virtual void init_svector();
		virtual void copy_svector(int,int);

		void modify_special(int, int, char**);
		double *save_special();
		void set_special(int);

src/pair_hybrid_overlay.cpp

+49 −0

Original line number	Diff line number	Diff line
		@@ -102,3 +102,52 @@ void PairHybridOverlay::coeff(int narg, char **arg)

		if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
		}


		/* ----------------------------------------------------------------------
		we need to handle Pair::svector special for hybrid/overlay
		------------------------------------------------------------------------- */

		void PairHybridOverlay::init_svector()
		{
		// single_extra = list all sub-style single_extra
		// allocate svector

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

		if (single_extra) {
		delete [] svector;
		svector = new double[single_extra];
		}
		}

		/* ----------------------------------------------------------------------
		we need to handle Pair::svector special for hybrid/overlay
		------------------------------------------------------------------------- */

		void PairHybridOverlay::copy_svector(int itype, int jtype)
		{
		int n=0;
		Pair *this_style;

		// fill svector array.
		// copy data from active styles and use 0.0 for inactive ones
		for (int m = 0; m < nstyles; m++) {
		for (int k = 0; k < nmap[itype][jtype]; ++k) {
		if (m == map[itype][jtype][k]) {
		this_style = styles[m];
		} else {
		this_style = NULL;
		}
		}
		for (int l = 0; l < styles[m]->single_extra; ++l) {
		if (this_style) {
		svector[n++] = this_style->svector[l];
		} else {
		svector[n++] = 0.0;
		}
		}
		}
		}

src/pair_hybrid_overlay.h

+3 −0

Original line number	Diff line number	Diff line
		@@ -29,6 +29,9 @@ class PairHybridOverlay : public PairHybrid {
		PairHybridOverlay(class LAMMPS *);
		virtual ~PairHybridOverlay() {}
		void coeff(int, char **);

		void init_svector();
		void copy_svector(int,int);
		};

		}

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