modify bond style hybrid, so it can handle bond style quartic as a sub-style (8e9d4f5b) · Commits · 郑智淋 / lammps

src/bond_hybrid.cpp

+20 −0

Original line number	Diff line number	Diff line
		@@ -33,6 +33,7 @@ BondHybrid::BondHybrid(LAMMPS *lmp) : Bond(lmp)
		{
		writedata = 0;
		nstyles = 0;
		has_quartic = -1;
		}

		/* ---------------------------------------------------------------------- */
		@@ -171,6 +172,7 @@ void BondHybrid::settings(int narg, char **arg)
		delete [] styles;
		for (int i = 0; i < nstyles; i++) delete [] keywords[i];
		delete [] keywords;
		has_quartic = -1;
		}

		if (allocated) {
		@@ -214,14 +216,26 @@ void BondHybrid::settings(int narg, char **arg)
		i = 0;

		while (i < narg) {

		for (m = 0; m < nstyles; m++)
		if (strcmp(arg[i],keywords[m]) == 0)
		error->all(FLERR,"Bond style hybrid cannot use same bond style twice");

		if (strcmp(arg[i],"hybrid") == 0)
		error->all(FLERR,"Bond style hybrid cannot have hybrid as an argument");

		if (strcmp(arg[i],"none") == 0)
		error->all(FLERR,"Bond style hybrid cannot have none as an argument");

		if (strcmp(arg[i],"none") == 0)
		error->all(FLERR,"Bond style hybrid cannot have none as an argument");

		// register index of quartic bond type,
		// so that bond type 0 can be mapped to it

		if (strncmp(arg[i],"quartic",7) == 0)
		has_quartic = m;

		styles[nstyles] = force->new_bond(arg[i],1,dummy);
		force->store_style(keywords[nstyles],arg[i],0);

		@@ -283,6 +297,12 @@ void BondHybrid::init_style()
		{
		for (int m = 0; m < nstyles; m++)
		if (styles[m]) styles[m]->init_style();

		// bond style quartic will set broken bonds to bond type 0, so we need
		// to create an entry for it in the bond type to sub-style map

		if (has_quartic >= 0)
		map[0] = has_quartic;
		}

		/* ----------------------------------------------------------------------

src/bond_hybrid.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -47,7 +47,7 @@ class BondHybrid : public Bond {

		private:
		int *map; // which style each bond type points to

		int has_quartic; // which style, if any is a quartic bond style
		int *nbondlist; // # of bonds in sub-style bondlists
		int *maxbond; // max # of bonds sub-style lists can store
		int ***bondlist; // bondlist for each sub-style

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