(12173455) · Commits · 郑智淋 / lammps

src/lattice.cpp

+13 −2

Original line number	Diff line number	Diff line
		@@ -27,7 +27,7 @@ using namespace LAMMPS_NS;
		#define MAX(A,B) ((A) > (B)) ? (A) : (B)
		#define BIG 1.0e30

		enum{NONE,SC,BCC,FCC,DIAMOND,SQ,SQ2,HEX,CUSTOM};
		enum{NONE,SC,BCC,FCC,HCP,DIAMOND,SQ,SQ2,HEX,CUSTOM};

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

		@@ -44,6 +44,7 @@ Lattice::Lattice(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		else if (strcmp(arg[0],"sc") == 0) style = SC;
		else if (strcmp(arg[0],"bcc") == 0) style = BCC;
		else if (strcmp(arg[0],"fcc") == 0) style = FCC;
		else if (strcmp(arg[0],"hcp") == 0) style = HCP;
		else if (strcmp(arg[0],"diamond") == 0) style = DIAMOND;
		else if (strcmp(arg[0],"sq") == 0) style = SQ;
		else if (strcmp(arg[0],"sq2") == 0) style = SQ2;
		@@ -61,7 +62,8 @@ Lattice::Lattice(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)

		int dimension = domain->dimension;
		if (dimension == 2) {
		if (style == SC \|\| style == BCC \|\| style == FCC \|\| style == DIAMOND)
		if (style == SC \|\| style == BCC \|\| style == FCC \|\| style == HCP \|\|
		style == DIAMOND)
		error->all("Lattice style incompatible with simulation dimension");
		}
		if (dimension == 3) {
		@@ -89,6 +91,11 @@ Lattice::Lattice(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		add_basis(0.5,0.5,0.0);
		add_basis(0.5,0.0,0.5);
		add_basis(0.0,0.5,0.5);
		} else if (style == HCP) {
		add_basis(0.0,0.0,0.0);
		add_basis(0.5,0.5,0.0);
		add_basis(0.5,0.25,0.5);
		add_basis(0.0,0.75,0.5);
		} else if (style == SQ) {
		add_basis(0.0,0.0,0.0);
		} else if (style == SQ2) {
		@@ -123,6 +130,10 @@ Lattice::Lattice(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		a3[0] = 0.0; a3[1] = 0.0; a3[2] = 1.0;

		if (style == HEX) a2[1] = sqrt(3.0);
		if (style == HCP) {
		a2[1] = sqrt(3.0);
		a3[2] = sqrt(8.0/3.0);
		}

		// process optional args

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