(5e75cd9d) · Commits · 郑智淋 / lammps

src/domain.cpp

+18 −6

Original line number	Diff line number	Diff line
		@@ -11,6 +11,10 @@
		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		/* ----------------------------------------------------------------------
		Contributing author (triclinic) : Pieter in 't Veld (SNL)
		------------------------------------------------------------------------- */

		#include "mpi.h"
		#include "stdlib.h"
		#include "string.h"
		@@ -645,7 +649,7 @@ void Domain::unmap(double *x, int image)

		void Domain::set_lattice(int narg, char **arg)
		{
		delete lattice;
		if (lattice) delete lattice;
		lattice = new Lattice(lmp,narg,arg);
		if (lattice->style == 0) {
		delete lattice;
		@@ -661,11 +665,7 @@ void Domain::add_region(int narg, char **arg)
		{
		if (narg < 2) error->all("Illegal region command");

		// error checks

		for (int iregion = 0; iregion < nregion; iregion++)
		if (strcmp(arg[0],regions[iregion]->id) == 0)
		error->all("Reuse of region ID");
		if (find_region(arg[0]) >= 0) error->all("Reuse of region ID");

		// extend Region list if necessary

		@@ -691,6 +691,18 @@ void Domain::add_region(int narg, char **arg)
		nregion++;
		}

		/* ----------------------------------------------------------------------
		return region index if name matches existing region ID
		return -1 if no such region
		------------------------------------------------------------------------- */

		int Domain::find_region(char *name)
		{
		for (int iregion = 0; iregion < nregion; iregion++)
		if (strcmp(name,regions[iregion]->id) == 0) return iregion;
		return -1;
		}

		/* ----------------------------------------------------------------------
		boundary settings from the input script
		------------------------------------------------------------------------- */

src/domain.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -91,6 +91,7 @@ class Domain : protected Pointers {
		void minimum_image(double *);
		void set_lattice(int, char **);
		void add_region(int, char **);
		int find_region(char *);
		void set_boundary(int, char **);
		void print_box(char *);

src/lattice.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -33,6 +33,9 @@ enum{NONE,SC,BCC,FCC,DIAMOND,SQ,SQ2,HEX,CUSTOM};

		Lattice::Lattice(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		{
		nbasis = 0;
		basis = NULL;

		// parse style arg

		if (narg < 1) error->all("Illegal lattice command");
		@@ -76,9 +79,6 @@ Lattice::Lattice(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		// x,y,z = fractional coords within unit cell
		// style CUSTOM will be defined by optional args

		nbasis = 0;
		basis = NULL;

		if (style == SC) {
		add_basis(0.0,0.0,0.0);
		} else if (style == BCC) {
		@@ -158,9 +158,9 @@ Lattice::Lattice(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		} else if (strcmp(arg[iarg],"spacings") == 0) {
		if (iarg+4 > narg) error->all("Illegal lattice command");
		spaceflag = 1;
		xlattice = atoi(arg[iarg+1]);
		ylattice = atoi(arg[iarg+2]);
		zlattice = atoi(arg[iarg+3]);
		xlattice = atof(arg[iarg+1]);
		ylattice = atof(arg[iarg+2]);
		zlattice = atof(arg[iarg+3]);
		iarg += 4;

		} else if (strcmp(arg[iarg],"a1") == 0) {

src/lattice.h

+2 −1

Original line number	Diff line number	Diff line
		@@ -22,9 +22,11 @@ class Lattice : protected Pointers {
		public:
		int style; // enum list of NONE,SC,FCC,etc
		double xlattice,ylattice,zlattice; // lattice scale factors in 3 dims
		double a1[3],a2[3],a3[3]; // vectors that bound unit cell
		int nbasis; // # of atoms in basis of unit cell
		double **basis; // fractional coords of each basis atom
		// within unit cell (0 <= coord < 1)

		Lattice(class LAMMPS , int, char *);
		~Lattice();
		void lattice2box(double &, double &, double &);
		@@ -38,7 +40,6 @@ private:
		int orientx[3]; // lattice orientation vecs
		int orienty[3]; // orientx = what lattice dir lies
		int orientz[3]; // along x dim in box
		double a1[3],a2[3],a3[3]; // vectors that bound unit cell

		double primitive[3][3]; // lattice <-> box transform matrices
		double priminv[3][3];

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