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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11250 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-17 18:43:09 +00:00
parent 961be6ee48
commit bad19033d0
172 changed files with 2523 additions and 2184 deletions
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129
src/group.cpp
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@ -174,7 +174,7 @@ void Group::assign(int narg, char **arg)
strcmp(arg[2],"<=") == 0 || strcmp(arg[2],">=") == 0 ||
strcmp(arg[2],"<>") == 0)) {
int condition,bound1,bound2;
int condition;
if (strcmp(arg[2],"<") == 0) condition = LT;
else if (strcmp(arg[2],"<=") == 0) condition = LE;
else if (strcmp(arg[2],">") == 0) condition = GT;
@ -184,66 +184,127 @@ void Group::assign(int narg, char **arg)
else if (strcmp(arg[2],"<>") == 0) condition = BETWEEN;
else error->all(FLERR,"Illegal group command");
bound1 = force->inumeric(FLERR,arg[3]);
tagint bound1,bound2;
if (sizeof(tagint) == sizeof(smallint))
bound1 = force->inumeric(FLERR,arg[3]);
else
bound1 = force->bnumeric(FLERR,arg[3]);
bound2 = -1;
if (condition == BETWEEN) {
if (narg != 5) error->all(FLERR,"Illegal group command");
bound2 = force->inumeric(FLERR,arg[4]);
if (sizeof(tagint) == sizeof(smallint))
bound2 = force->inumeric(FLERR,arg[4]);
else
bound2 = force->bnumeric(FLERR,arg[4]);
} else if (narg != 4) error->all(FLERR,"Illegal group command");
tagint *tag = atom->tag;
int *attribute;
if (category == TYPE) attribute = atom->type;
else if (category == MOLECULE) attribute = atom->molecule;
else if (category == ID) attribute = atom->tag;
else if (category == ID) attribute = NULL;
// 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;
if (attribute) {
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;
}
} else {
if (condition == LT) {
for (i = 0; i < nlocal; i++)
if (tag[i] < bound1) mask[i] |= bit;
} else if (condition == LE) {
for (i = 0; i < nlocal; i++)
if (tag[i] <= bound1) mask[i] |= bit;
} else if (condition == GT) {
for (i = 0; i < nlocal; i++)
if (tag[i] > bound1) mask[i] |= bit;
} else if (condition == GE) {
for (i = 0; i < nlocal; i++)
if (tag[i] >= bound1) mask[i] |= bit;
} else if (condition == EQ) {
for (i = 0; i < nlocal; i++)
if (tag[i] == bound1) mask[i] |= bit;
} else if (condition == NEQ) {
for (i = 0; i < nlocal; i++)
if (tag[i] != bound1) mask[i] |= bit;
} else if (condition == BETWEEN) {
for (i = 0; i < nlocal; i++)
if (tag[i] >= bound1 && tag[i] <= bound2)
mask[i] |= bit;
}
}
// args = list of values
} else {
tagint *tag = atom->tag;
int *attribute;
if (category == TYPE) attribute = atom->type;
else if (category == MOLECULE) attribute = atom->molecule;
else if (category == ID) attribute = atom->tag;
else if (category == ID) attribute = NULL;
char *ptr;
int start,stop,delta;
tagint 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;
if (attribute) {
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;
}
} else {
start = stop = atoi(arg[iarg]);
delta = 1;
if (strchr(arg[iarg],':')) {
start = ATOTAGINT(strtok(arg[iarg],":"));
stop = ATOTAGINT(strtok(NULL,":"));
ptr = strtok(NULL,":");
if (ptr) delta = ATOTAGINT(ptr);
else delta = 1;
} else {
start = stop = ATOTAGINT(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;
if (attribute) {
for (i = 0; i < nlocal; i++)
if (attribute[i] >= start && attribute[i] <= stop &&
(attribute[i]-start) % delta == 0) mask[i] |= bit;
} else {
for (i = 0; i < nlocal; i++)
if (tag[i] >= start && tag[i] <= stop &&
(tag[i]-start) % delta == 0) mask[i] |= bit;
}
}
}