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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7851 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-02-28 17:41:29 +00:00
parent 3450c008aa
commit c2777b94c2
6 changed files with 92 additions and 34 deletions
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14
src/create_atoms.cpp
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@ -89,6 +89,7 @@ void CreateAtoms::command(int narg, char **arg)
// process optional keywords
int scaleflag = 1;
remapflag = 0;
if (domain->lattice) {
nbasis = domain->lattice->nbasis;
@ -108,6 +109,12 @@ void CreateAtoms::command(int narg, char **arg)
error->all(FLERR,"Illegal create_atoms command");
basistype[ibasis-1] = itype;
iarg += 3;
} else if (strcmp(arg[iarg],"remap") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command");
if (strcmp(arg[iarg+1],"yes") == 0) remapflag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) remapflag = 0;
else error->all(FLERR,"Illegal create_atoms command");
iarg += 2;
} else if (strcmp(arg[iarg],"units") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command");
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
@ -214,6 +221,13 @@ void CreateAtoms::add_single()
{
double *sublo,*subhi;
// remap atom if requested
if (remapflag) {
int imagetmp = (512 << 20) | (512 << 10) | 512;
domain->remap(xone,imagetmp);
}
// sub-domain bounding box, in lamda units if triclinic
if (domain->triclinic == 0) {