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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@595 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-06-05 20:03:04 +00:00
parent 4c6adae250
commit 5e75cd9d49
4 changed files with 27 additions and 13 deletions
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12
src/lattice.cpp
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@ -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) {