Merge pull request #2 from akohlmey/pair_drip (319ed5dd) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_drip.cpp

+8 −13

Original line number	Diff line number	Diff line
		@@ -13,7 +13,7 @@

		/* ----------------------------------------------------------------------
		Contributing author: Mingjian Wen (University of Minnesota)
		e-mail: wenxx151@umn.edu
		e-mail: wenxx151@umn.edu, wenxx151@gmail.com

		This implements the DRIP model as described in
		M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor,
		@@ -115,7 +115,7 @@ void PairDRIP::allocate()
		global settings
		------------------------------------------------------------------------- */

		void PairDRIP::settings(int narg, char **arg)
		void PairDRIP::settings(int narg, char ** /* arg */)
		{
		if (narg != 0) error->all(FLERR,"Illegal pair_style command");
		if (strcmp(force->pair_style,"hybrid/overlay")!=0)
		@@ -351,9 +351,8 @@ void PairDRIP::read_file(char *filename)

		void PairDRIP::compute(int eflag, int vflag)
		{
		int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
		tagint itag,jtag;
		double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,r,rsq;
		int i,j,ii,jj,inum,jnum,itype,jtype;
		double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,rsq;
		int ilist,jlist,numneigh,*firstneigh;

		double ni[DIM];
		@@ -365,7 +364,6 @@ void PairDRIP::compute(int eflag, int vflag)
		double **x = atom->x;
		double **f = atom->f;
		int *type = atom->type;
		tagint *tag = atom->tag;
		int nlocal = atom->nlocal;
		int newton_pair = force->newton_pair;

		@@ -381,7 +379,6 @@ void PairDRIP::compute(int eflag, int vflag)
		if (nearest3neigh[i][0] == -1) {
		continue;
		}
		itag = tag[i];
		xtmp = x[i][0];
		ytmp = x[i][1];
		ztmp = x[i][2];
		@@ -401,7 +398,6 @@ void PairDRIP::compute(int eflag, int vflag)
		continue;
		}
		jtype = map[type[j]];
		jtag = tag[j];

		delx = x[j][0] - xtmp;
		dely = x[j][1] - ytmp;
		@@ -417,7 +413,7 @@ void PairDRIP::compute(int eflag, int vflag)
		double fj[DIM] = {0., 0., 0.};
		double rvec[DIM] = {delx, dely, delz};

		double phi_attr = calc_attractive(i,j,p, rsq, rvec, fi, fj);
		double phi_attr = calc_attractive(p, rsq, rvec, fi, fj);

		double phi_repul = calc_repulsive(i, j, p, rsq, rvec,
		ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, fi, fj);
		@@ -457,8 +453,8 @@ if (vflag_fdotr)
		Attractive part, i.e. the r^(-6) part
		------------------------------------------------------------------------- */

		double PairDRIP::calc_attractive(int const i, int const j, Param& p,
		double const rsq, double const rvec, double const fi, double *const fj)
		double PairDRIP::calc_attractive(Param& p, double const rsq, double const *rvec,
		double const fi, double const fj)
		{
		double const z0 = p.z0;
		double const A = p.A;
		@@ -617,7 +613,7 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p,

		void PairDRIP::find_nearest3neigh()
		{
		int i, j, ii, jj, n, allnum, inum, jnum, itype, jtype, size;
		int i, j, ii, jj, allnum, inum, jnum, itype, jtype, size;
		double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
		int ilist, jlist, numneigh, *firstneigh;

		@@ -644,7 +640,6 @@ void PairDRIP::find_nearest3neigh()
		memory->grow(nearest3neigh, size, 3, "pair:nearest3neigh");
		}

		n = 0;
		xtmp = x[i][0];
		ytmp = x[i][1];
		ztmp = x[i][2];

src/USER-MISC/pair_drip.h

+4 −4

Original line number	Diff line number	Diff line
		@@ -70,8 +70,8 @@ protected:
		void allocate();

		// DRIP specific functions
		double calc_attractive(int const, int const, Param&, double const,
		double const , double const, double *const);
		double calc_attractive(Param&, double const, double const *,
		double const, double const);

		double calc_repulsive(int const, int const, Param&, double const,
		double const , double const , V3 const , V3 const , V3 const *,
		@@ -105,12 +105,12 @@ protected:
		double const, V3 const, V3 const, V3 const);

		// inline functions
		inline double dot(double const x, double const y)
		inline double dot(double const x, double const y) const
		{
		return x[0]y[0]+x[1]y[1]+x[2]*y[2];
		}

		inline void mat_dot_vec(V3 const X, double const y, double *const z)
		inline void mat_dot_vec(V3 const X, double const y, double *const z) const
		{
		for (int k = 0; k < 3; k++) {
		z[k] = X[k][0]y[0]+X[k][1]y[1]+X[k][2]*y[2];

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