replace string compare with enums, fix memory leak, formatting cleanup (92d15d4a) · Commits · 郑智淋 / lammps

src/compute_coord_atom.cpp

+63 −64

Original line number	Diff line number	Diff line
		@@ -36,16 +36,15 @@ using namespace LAMMPS_NS;

		ComputeCoordAtom::ComputeCoordAtom(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg),
		cstyle(NULL), id_orientorder(NULL), typelo(NULL), typehi(NULL), cvec(NULL), carray(NULL)
		typelo(NULL), typehi(NULL), cvec(NULL), carray(NULL),
		id_orientorder(NULL), normv(NULL)
		{
		if (narg < 5) error->all(FLERR,"Illegal compute coord/atom command");

		int n = strlen(arg[3]) + 1;
		cstyle = new char[n];
		strcpy(cstyle,arg[3]);

		if (strcmp(cstyle,"cutoff") == 0) {
		cstyle = NONE;

		if (strcmp(arg[3],"cutoff") == 0) {
		cstyle = CUTOFF;
		double cutoff = force->numeric(FLERR,arg[4]);
		cutsq = cutoff*cutoff;

		@@ -68,14 +67,13 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS lmp, int narg, char *arg) :
		ncol++;
		iarg++;
		}

		}

		} else if (strcmp(cstyle,"orientorder") == 0) {

		} else if (strcmp(arg[3],"orientorder") == 0) {
		cstyle = ORIENT;
		if (narg != 6) error->all(FLERR,"Illegal compute coord/atom command");

		n = strlen(arg[4]) + 1;
		int n = strlen(arg[4]) + 1;
		id_orientorder = new char[n];
		strcpy(id_orientorder,arg[4]);

		@@ -112,13 +110,14 @@ ComputeCoordAtom::~ComputeCoordAtom()
		delete [] typehi;
		memory->destroy(cvec);
		memory->destroy(carray);
		delete [] id_orientorder;
		}

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

		void ComputeCoordAtom::init()
		{
		if (strcmp(cstyle,"orientorder") == 0) {
		if (cstyle == ORIENT) {
		int iorientorder = modify->find_compute(id_orientorder);
		c_orientorder = (ComputeOrientOrderAtom*)(modify->compute[iorientorder]);
		cutsq = c_orientorder->cutsq;
		@@ -126,7 +125,8 @@ void ComputeCoordAtom::init()
		// communicate real and imaginary 2*l+1 components of the normalized vector
		comm_forward = 2(2l+1);
		if (c_orientorder->iqlcomp < 0)
		error->all(FLERR,"Compute coord/atom requires components option in compute orientorder/atom be defined");
		error->all(FLERR,"Compute coord/atom requires components "
		"option in compute orientorder/atom be defined");
		}

		if (force->pair == NULL)
		@@ -188,7 +188,7 @@ void ComputeCoordAtom::compute_peratom()
		}
		}

		if (strcmp(cstyle,"orientorder") == 0) {
		if (cstyle == ORIENT) {
		if (!(c_orientorder->invoked_flag & INVOKED_PERATOM)) {
		c_orientorder->compute_peratom();
		c_orientorder->invoked_flag \|= INVOKED_PERATOM;
		@@ -217,7 +217,7 @@ void ComputeCoordAtom::compute_peratom()
		int *type = atom->type;
		int *mask = atom->mask;

		if (strcmp(cstyle,"cutoff") == 0) {
		if (cstyle == CUTOFF) {

		if (ncol == 1) {

		@@ -281,7 +281,7 @@ void ComputeCoordAtom::compute_peratom()
		}
		}

		} else if (strcmp(cstyle,"orientorder") == 0) {
		} else if (cstyle == ORIENT) {

		for (ii = 0; ii < inum; ii++) {
		i = ilist[ii];
		@@ -296,7 +296,6 @@ void ComputeCoordAtom::compute_peratom()
		for (jj = 0; jj < jnum; jj++) {
		j = jlist[jj];
		j &= NEIGHMASK;

		delx = xtmp - x[j][0];
		dely = ytmp - x[j][1];
		delz = ztmp - x[j][2];

src/compute_coord_atom.h

+3 −2

Original line number	Diff line number	Diff line
		@@ -34,6 +34,7 @@ class ComputeCoordAtom : public Compute {
		int pack_forward_comm(int, int , double , int, int *);
		void unpack_forward_comm(int, int, double *);
		double memory_usage();
		enum {NONE,CUTOFF,ORIENT};

		private:
		int nmax,ncol;
		@@ -45,10 +46,10 @@ class ComputeCoordAtom : public Compute {
		double **carray;

		class ComputeOrientOrderAtom *c_orientorder;
		char cstyle,id_orientorder;
		char *id_orientorder;
		double threshold;
		double **normv;
		int nqlist,l;
		int cstyle,nqlist,l;
		};

		}

src/compute_orientorder_atom.cpp

+79 −71

Original line number	Diff line number	Diff line
		@@ -46,7 +46,8 @@ using namespace std;

		ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg),
		distsq(NULL), nearest(NULL), rlist(NULL), qlist(NULL), qnarray(NULL), qnm_r(NULL), qnm_i(NULL)
		qlist(NULL), distsq(NULL), nearest(NULL), rlist(NULL),
		qnarray(NULL), qnm_r(NULL), qnm_i(NULL)
		{
		if (narg < 3 ) error->all(FLERR,"Illegal compute orientorder/atom command");

		@@ -73,18 +74,20 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS lmp, int narg, char *arg
		while (iarg < narg) {
		if (strcmp(arg[iarg],"nnn") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
		if (strcmp(arg[iarg+1],"NULL") == 0)
		if (strcmp(arg[iarg+1],"NULL") == 0) {
		nnn = 0;
		else {
		} else {
		nnn = force->numeric(FLERR,arg[iarg+1]);
		if (nnn <= 0)
		error->all(FLERR,"Illegal compute orientorder/atom command");
		}
		iarg += 2;
		} else if (strcmp(arg[iarg],"degrees") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute orientorder/atom command");
		nqlist = force->numeric(FLERR,arg[iarg+1]);
		if (nqlist <= 0) error->all(FLERR,"Illegal compute orientorder/atom command");
		if (nqlist <= 0)
		error->all(FLERR,"Illegal compute orientorder/atom command");
		memory->destroy(qlist);
		memory->create(qlist,nqlist,"orientorder/atom:qlist");
		iarg += 2;
		@@ -99,22 +102,27 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS lmp, int narg, char *arg
		iarg += nqlist;
		if (strcmp(arg[iarg],"components") == 0) {
		qlcompflag = 1;
		if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute orientorder/atom command");
		qlcomp = force->numeric(FLERR,arg[iarg+1]);
		if (qlcomp <= 0) error->all(FLERR,"Illegal compute orientorder/atom command");
		if (qlcomp <= 0)
		error->all(FLERR,"Illegal compute orientorder/atom command");
		iqlcomp = -1;
		for (int iw = 0; iw < nqlist; iw++)
		if (qlcomp == qlist[iw]) {
		iqlcomp = iw;
		break;
		}
		if (iqlcomp < 0) error->all(FLERR,"Illegal compute orientorder/atom command");
		if (iqlcomp < 0)
		error->all(FLERR,"Illegal compute orientorder/atom command");
		iarg += 2;
		}
		} else if (strcmp(arg[iarg],"cutoff") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute orientorder/atom command");
		double cutoff = force->numeric(FLERR,arg[iarg+1]);
		if (cutoff <= 0.0) error->all(FLERR,"Illegal compute orientorder/atom command");
		if (cutoff <= 0.0)
		error->all(FLERR,"Illegal compute orientorder/atom command");
		cutsq = cutoff*cutoff;
		iarg += 2;
		} else error->all(FLERR,"Illegal compute orientorder/atom command");

src/compute_orientorder_atom.h

+1 −1

File changed.

Contains only whitespace changes.

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