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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1738 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-04-11 20:05:42 +00:00
parent 00a08063c9
commit 121734559b
1 changed files with 13 additions and 2 deletions
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15
src/lattice.cpp
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@ -27,7 +27,7 @@ using namespace LAMMPS_NS;
#define MAX(A,B) ((A) > (B)) ? (A) : (B) #define MAX(A,B) ((A) > (B)) ? (A) : (B)
#define BIG 1.0e30 #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],"sc") == 0) style = SC;
else if (strcmp(arg[0],"bcc") == 0) style = BCC; else if (strcmp(arg[0],"bcc") == 0) style = BCC;
else if (strcmp(arg[0],"fcc") == 0) style = FCC; 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],"diamond") == 0) style = DIAMOND;
else if (strcmp(arg[0],"sq") == 0) style = SQ; else if (strcmp(arg[0],"sq") == 0) style = SQ;
else if (strcmp(arg[0],"sq2") == 0) style = SQ2; 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; int dimension = domain->dimension;
if (dimension == 2) { 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"); error->all("Lattice style incompatible with simulation dimension");
} }
if (dimension == 3) { 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(0.5,0.5,0.0);
add_basis(0.5,0.0,0.5); add_basis(0.5,0.0,0.5);
add_basis(0.0,0.5,0.5); 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) { } else if (style == SQ) {
add_basis(0.0,0.0,0.0); add_basis(0.0,0.0,0.0);
} else if (style == SQ2) { } 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; a3[0] = 0.0; a3[1] = 0.0; a3[2] = 1.0;
if (style == HEX) a2[1] = sqrt(3.0); 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 // process optional args