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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9235 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-01-05 00:30:41 +00:00
parent 0fd35228c6
commit 5a3ba8343a
2 changed files with 23 additions and 9 deletions
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25
src/SHOCK/fix_append_atoms.cpp
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@ -60,6 +60,13 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
randomx = NULL;
randomt = NULL;
if (!domain->lattice)
error->all(FLERR,"Fix append/atoms requires a lattice be defined");
nbasis = domain->lattice->nbasis;
basistype = new int[nbasis];
for (int i = 0; i < nbasis; i++) basistype[i] = 1;
int iarg = 0;
iarg = 3;
while (iarg < narg) {
@ -117,6 +124,16 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
strcpy(spatialid,suffix);
delete [] suffix;
iarg += 3;
} else if (strcmp(arg[iarg],"basis") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix append/atoms command");
if (domain->lattice == NULL)
error->all(FLERR,"Must define lattice to append/atoms");
int ibasis = atoi(arg[iarg+1]);
int itype = atoi(arg[iarg+2]);
if (ibasis <= 0 || ibasis > nbasis || itype <= 0 || itype > atom->ntypes)
error->all(FLERR,"Illegal fix append/atoms command");
basistype[ibasis-1] = itype;
iarg += 3;
} else if (strcmp(arg[iarg],"size") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix append/atoms command");
size = atof(arg[iarg+1]);
@ -193,6 +210,8 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
FixAppendAtoms::~FixAppendAtoms()
{
delete [] basistype;
if (ranflag) delete randomx;
if (tempflag) {
delete randomt;
@ -396,12 +415,6 @@ void FixAppendAtoms::pre_exchange()
if (ntimestep % freq == 0) {
if (spatflag==1) if (get_spatial()==0) return;
if (comm->myloc[2] == comm->procgrid[2]-1) {
if (domain->lattice) {
nbasis = domain->lattice->nbasis;
basistype = new int[nbasis];
for (int i = 0; i < nbasis; i++) basistype[i] = 1;
} else error->all(FLERR,"Must define lattice to append/atoms");
double bboxlo[3],bboxhi[3];
bboxlo[0] = domain->sublo[0]; bboxhi[0] = domain->subhi[0];

7
src/SHOCK/fix_append_atoms.h
View File

@ -42,9 +42,10 @@ class FixAppendAtoms : public Fix {
class RanMars *randomx;
class RanMars *randomt;
int scaleflag, freq;
int *basistype, nbasis;
int advance, advance_sum;
double size, spatlead;
int nbasis;
int *basistype;
int advance,advance_sum;
double size,spatlead;
char *spatialid;
double tfactor;
double *gfactor1,*gfactor2;