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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9865 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-05-10 18:23:33 +00:00
parent fdf13648e2
commit 7bf4308376
1 changed files with 75 additions and 71 deletions
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146
src/group.cpp
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@ -156,93 +156,97 @@ void Group::assign(int narg, char **arg)
if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
mask[i] |= bit;
// style = logical condition
} else if (narg >= 3 &&
(strcmp(arg[2],"<") == 0 || strcmp(arg[2],">") == 0 ||
strcmp(arg[2],"<=") == 0 || strcmp(arg[2],">=") == 0 ||
strcmp(arg[2],"<>") == 0)) {
if (narg < 4 || narg > 5) error->all(FLERR,"Illegal group command");
int category,condition,bound1,bound2;
if (strcmp(arg[1],"type") == 0) category = TYPE;
else if (strcmp(arg[1],"molecule") == 0) category = MOLECULE;
else if (strcmp(arg[1],"id") == 0) category = ID;
else error->all(FLERR,"Illegal group command");
if (strcmp(arg[2],"<") == 0) condition = LT;
else if (strcmp(arg[2],"<=") == 0) condition = LE;
else if (strcmp(arg[2],">") == 0) condition = GT;
else if (strcmp(arg[2],">=") == 0) condition = GE;
else if (strcmp(arg[2],"==") == 0) condition = EQ;
else if (strcmp(arg[2],"!=") == 0) condition = NEQ;
else if (strcmp(arg[2],"<>") == 0) condition = BETWEEN;
else error->all(FLERR,"Illegal group command");
bound1 = atoi(arg[3]);
bound2 = -1;
if (condition == BETWEEN) {
if (narg != 5) error->all(FLERR,"Illegal group command");
bound2 = atoi(arg[4]);
}
int *attribute;
if (category == TYPE) attribute = atom->type;
else if (category == MOLECULE) attribute = atom->molecule;
else if (category == ID) attribute = atom->tag;
// add to group if meets condition
if (condition == LT) {
for (i = 0; i < nlocal; i++) if (attribute[i] < bound1) mask[i] |= bit;
} else if (condition == LE) {
for (i = 0; i < nlocal; i++) if (attribute[i] <= bound1) mask[i] |= bit;
} else if (condition == GT) {
for (i = 0; i < nlocal; i++) if (attribute[i] > bound1) mask[i] |= bit;
} else if (condition == GE) {
for (i = 0; i < nlocal; i++) if (attribute[i] >= bound1) mask[i] |= bit;
} else if (condition == EQ) {
for (i = 0; i < nlocal; i++) if (attribute[i] == bound1) mask[i] |= bit;
} else if (condition == NEQ) {
for (i = 0; i < nlocal; i++) if (attribute[i] != bound1) mask[i] |= bit;
} else if (condition == BETWEEN) {
for (i = 0; i < nlocal; i++)
if (attribute[i] >= bound1 && attribute[i] <= bound2) mask[i] |= bit;
}
// style = list of values
// style = type, molecule, id
} else if (strcmp(arg[1],"type") == 0 || strcmp(arg[1],"molecule") == 0 ||
strcmp(arg[1],"id") == 0) {
if (narg < 3) error->all(FLERR,"Illegal group command");
int length = narg-2;
int *list = new int[length];
int category;
if (strcmp(arg[1],"type") == 0) category = TYPE;
else if (strcmp(arg[1],"molecule") == 0) category = MOLECULE;
else if (strcmp(arg[1],"id") == 0) category = ID;
else error->all(FLERR,"Illegal group command");
length = narg - 2;
for (int iarg = 2; iarg < narg; iarg++) list[iarg-2] = atoi(arg[iarg]);
// args = logical condition
if (narg > 3 &&
(strcmp(arg[2],"<") == 0 || strcmp(arg[2],">") == 0 ||
strcmp(arg[2],"<=") == 0 || strcmp(arg[2],">=") == 0 ||
strcmp(arg[2],"<>") == 0)) {
int *attribute;
if (category == TYPE) attribute = atom->type;
else if (category == MOLECULE) attribute = atom->molecule;
else if (category == ID) attribute = atom->tag;
int condition,bound1,bound2;
if (strcmp(arg[2],"<") == 0) condition = LT;
else if (strcmp(arg[2],"<=") == 0) condition = LE;
else if (strcmp(arg[2],">") == 0) condition = GT;
else if (strcmp(arg[2],">=") == 0) condition = GE;
else if (strcmp(arg[2],"==") == 0) condition = EQ;
else if (strcmp(arg[2],"!=") == 0) condition = NEQ;
else if (strcmp(arg[2],"<>") == 0) condition = BETWEEN;
else error->all(FLERR,"Illegal group command");
bound1 = atoi(arg[3]);
bound2 = -1;
// add to group if attribute is any in list
if (condition == BETWEEN) {
if (narg != 5) error->all(FLERR,"Illegal group command");
bound2 = atoi(arg[4]);
} else if (narg != 4) error->all(FLERR,"Illegal group command");
for (int ilist = 0; ilist < length; ilist++)
int *attribute;
if (category == TYPE) attribute = atom->type;
else if (category == MOLECULE) attribute = atom->molecule;
else if (category == ID) attribute = atom->tag;
// add to group if meets condition
if (condition == LT) {
for (i = 0; i < nlocal; i++) if (attribute[i] < bound1) mask[i] |= bit;
} else if (condition == LE) {
for (i = 0; i < nlocal; i++) if (attribute[i] <= bound1) mask[i] |= bit;
} else if (condition == GT) {
for (i = 0; i < nlocal; i++) if (attribute[i] > bound1) mask[i] |= bit;
} else if (condition == GE) {
for (i = 0; i < nlocal; i++) if (attribute[i] >= bound1) mask[i] |= bit;
} else if (condition == EQ) {
for (i = 0; i < nlocal; i++) if (attribute[i] == bound1) mask[i] |= bit;
} else if (condition == NEQ) {
for (i = 0; i < nlocal; i++) if (attribute[i] != bound1) mask[i] |= bit;
} else if (condition == BETWEEN) {
for (i = 0; i < nlocal; i++)
if (attribute[i] == list[ilist]) mask[i] |= bit;
if (attribute[i] >= bound1 && attribute[i] <= bound2) mask[i] |= bit;
}
// args = list of values
} else {
int *attribute;
if (category == TYPE) attribute = atom->type;
else if (category == MOLECULE) attribute = atom->molecule;
else if (category == ID) attribute = atom->tag;
delete [] list;
char *ptr;
int start,stop,delta;
for (int iarg = 2; iarg < narg; iarg++) {
if (strchr(arg[iarg],':')) {
start = atoi(strtok(arg[iarg],":"));
stop = atoi(strtok(NULL,":"));
ptr = strtok(NULL,":");
if (ptr) delta = atoi(ptr);
else delta = 1;
} else {
start = stop = atoi(arg[iarg]);
delta = 1;
}
// add to group if attribute matches value or sequence
for (i = 0; i < nlocal; i++)
if (attribute[i] >= start && attribute[i] <= stop &&
(attribute[i]-start) % delta == 0) mask[i] |= bit;
}
}
// style = variable