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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7158 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-10-20 15:18:16 +00:00
parent ac909b6e18
commit 5667c71730
1 changed files with 24 additions and 9 deletions
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33
src/SHOCK/fix_append_atoms.cpp
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@ -64,38 +64,52 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Only zhi currently implemented for append_atoms");
xloflag = 1;
iarg++;
if (domain->boundary[0][0] != 3) error->all(FLERR,"Must shrink-wrap with minimum the append boundary");
if (domain->boundary[0][0] != 3)
error->all(FLERR,
"Must shrink-wrap with minimum the append boundary");
} else if (strcmp(arg[iarg],"xhi") == 0) {
error->all(FLERR,"Only zhi currently implemented for append_atom");
xhiflag = 1;
iarg++;
if (domain->boundary[0][1] != 3) error->all(FLERR,"Must shrink-wrap with minimum th append boundary");
if (domain->boundary[0][1] != 3)
error->all(FLERR,
"Must shrink-wrap with minimum the append boundary");
} else if (strcmp(arg[iarg],"ylo") == 0) {
error->all(FLERR,"Only zhi currently implemented for append_atom");
yloflag = 1;
iarg++;
if (domain->boundary[1][0] != 3) error->all(FLERR,"Must shrink-wrap with minimum th append boundary");
if (domain->boundary[1][0] != 3)
error->all(FLERR,
"Must shrink-wrap with minimum the append boundary");
} else if (strcmp(arg[iarg],"yhi") == 0) {
error->all(FLERR,"Only zhi currently implemented for append_atom");
yhiflag = 1;
iarg++;
if (domain->boundary[1][1] != 3) error->all(FLERR,"Must shrink-wrap with minimum th append boundary");
if (domain->boundary[1][1] != 3)
error->all(FLERR,
"Must shrink-wrap with minimum the append boundary");
} else if (strcmp(arg[iarg],"zlo") == 0) {
error->all(FLERR,"Only zhi currently implemented for append_atom");
zloflag = 1;
iarg++;
if (domain->boundary[2][0] != 3) error->all(FLERR,"Must shrink-wrap with minimum th append boundary");
if (domain->boundary[2][0] != 3)
error->all(FLERR,
"Must shrink-wrap with minimum the append boundary");
} else if (strcmp(arg[iarg],"zhi") == 0) {
zhiflag = 1;
iarg++;
if (domain->boundary[2][1] != 3) error->all(FLERR,"Must shrink-wrap with minimum th append boundary");
if (domain->boundary[2][1] != 3)
error->all(FLERR,
"Must shrink-wrap with minimum the append boundary");
} else if (strcmp(arg[iarg],"freq") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix append_atoms command");
freq = atoi(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"spatial") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix append_atoms command");
if (strcmp(arg[iarg+1],"f_") == 0) error->all(FLERR,"Bad fix ID in fix append_atoms command");
if (strcmp(arg[iarg+1],"f_") == 0)
error->all(FLERR,
"Bad fix ID in fix append_atoms command");
spatflag = 1;
int n = strlen(arg[iarg+1]);
spatlead = atof(arg[iarg+2]);
@ -106,7 +120,7 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
strcpy(spatialid,suffix);
delete [] suffix;
iarg += 3;
// NEED TO CHECK TO MAKE SURE FIX IS AN AVE/SPATIAL
// NEED TO CHECK TO MAKE SURE FIX IS AN AVE/SPATIAL
} else if (strcmp(arg[iarg],"size") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix append_atoms command");
size = atof(arg[iarg+1]);
@ -152,7 +166,8 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
if ((zloflag || zhiflag) && domain->zperiodic)
error->all(FLERR,"Cannot use append_atoms in periodic dimension");
if (domain->triclinic == 1) error->all(FLERR,"Cannot append atoms to a triclinic box");
if (domain->triclinic == 1)
error->all(FLERR,"Cannot append atoms to a triclinic box");
// setup scaling