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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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45
src/create_atoms.cpp
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@ -34,9 +34,6 @@ using namespace LAMMPS_NS;
enum{BOX,REGION,SINGLE,RANDOM};
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
/* ---------------------------------------------------------------------- */
CreateAtoms::CreateAtoms(LAMMPS *lmp) : Pointers(lmp) {}
@ -46,17 +43,17 @@ CreateAtoms::CreateAtoms(LAMMPS *lmp) : Pointers(lmp) {}
void CreateAtoms::command(int narg, char **arg)
{
if (domain->box_exist == 0)
error->all("Create_atoms command before simulation box is defined");
error->all(FLERR,"Create_atoms command before simulation box is defined");
if (modify->nfix_restart_peratom)
error->all("Cannot create_atoms after "
error->all(FLERR,"Cannot create_atoms after "
"reading restart file with per-atom info");
// parse arguments
if (narg < 2) error->all("Illegal create_atoms command");
if (narg < 2) error->all(FLERR,"Illegal create_atoms command");
itype = atoi(arg[0]);
if (itype <= 0 || itype > atom->ntypes)
error->all("Invalid atom type in create_atoms command");
error->all(FLERR,"Invalid atom type in create_atoms command");
int iarg;
if (strcmp(arg[1],"box") == 0) {
@ -64,29 +61,29 @@ void CreateAtoms::command(int narg, char **arg)
iarg = 2;
} else if (strcmp(arg[1],"region") == 0) {
style = REGION;
if (narg < 3) error->all("Illegal create_atoms command");
if (narg < 3) error->all(FLERR,"Illegal create_atoms command");
nregion = domain->find_region(arg[2]);
if (nregion == -1) error->all("Create_atoms region ID does not exist");
if (nregion == -1) error->all(FLERR,"Create_atoms region ID does not exist");
iarg = 3;;
} else if (strcmp(arg[1],"single") == 0) {
style = SINGLE;
if (narg < 5) error->all("Illegal create_atoms command");
if (narg < 5) error->all(FLERR,"Illegal create_atoms command");
xone[0] = atof(arg[2]);
xone[1] = atof(arg[3]);
xone[2] = atof(arg[4]);
iarg = 5;
} else if (strcmp(arg[1],"random") == 0) {
style = RANDOM;
if (narg < 5) error->all("Illegal create_atoms command");
if (narg < 5) error->all(FLERR,"Illegal create_atoms command");
nrandom = atoi(arg[2]);
seed = atoi(arg[3]);
if (strcmp(arg[4],"NULL") == 0) nregion = -1;
else {
nregion = domain->find_region(arg[4]);
if (nregion == -1) error->all("Create_atoms region ID does not exist");
if (nregion == -1) error->all(FLERR,"Create_atoms region ID does not exist");
}
iarg = 5;
} else error->all("Illegal create_atoms command");
} else error->all(FLERR,"Illegal create_atoms command");
// process optional keywords
@ -100,30 +97,30 @@ void CreateAtoms::command(int narg, char **arg)
while (iarg < narg) {
if (strcmp(arg[iarg],"basis") == 0) {
if (iarg+3 > narg) error->all("Illegal create_atoms command");
if (iarg+3 > narg) error->all(FLERR,"Illegal create_atoms command");
if (domain->lattice == NULL)
error->all("Cannot create atoms with undefined lattice");
error->all(FLERR,"Cannot create atoms with undefined lattice");
int ibasis = atoi(arg[iarg+1]);
itype = atoi(arg[iarg+2]);
if (ibasis <= 0 || ibasis > nbasis ||
itype <= 0 || itype > atom->ntypes)
error->all("Illegal create_atoms command");
error->all(FLERR,"Illegal create_atoms command");
basistype[ibasis-1] = itype;
iarg += 3;
} else if (strcmp(arg[iarg],"units") == 0) {
if (iarg+2 > narg) error->all("Illegal create_atoms command");
if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command");
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
else error->all("Illegal create_atoms command");
else error->all(FLERR,"Illegal create_atoms command");
iarg += 2;
} else error->all("Illegal create_atoms command");
} else error->all(FLERR,"Illegal create_atoms command");
}
// error checks
if (style == RANDOM) {
if (nrandom < 0) error->all("Illegal create_atoms command");
if (seed <= 0) error->all("Illegal create_atoms command");
if (nrandom < 0) error->all(FLERR,"Illegal create_atoms command");
if (seed <= 0) error->all(FLERR,"Illegal create_atoms command");
}
// demand lattice be defined
@ -134,10 +131,10 @@ void CreateAtoms::command(int narg, char **arg)
if (style == BOX || style == REGION) {
if (domain->lattice == NULL)
error->all("Cannot create atoms with undefined lattice");
error->all(FLERR,"Cannot create atoms with undefined lattice");
} else if (scaleflag == 1) {
if (domain->lattice == NULL)
error->all("Cannot create atoms with undefined lattice");
error->all(FLERR,"Cannot create atoms with undefined lattice");
xone[0] *= domain->lattice->xlattice;
xone[1] *= domain->lattice->ylattice;
xone[2] *= domain->lattice->zlattice;
@ -171,7 +168,7 @@ void CreateAtoms::command(int narg, char **arg)
bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (atom->natoms < 0 || atom->natoms > MAXBIGINT)
error->all("Too many total atoms");
error->all(FLERR,"Too many total atoms");
// print status