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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11293 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-22 17:44:32 +00:00
parent 25613401a4
commit 127eb167c1
60 changed files with 421 additions and 375 deletions
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63
src/group.cpp
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@ -199,11 +199,11 @@ void Group::assign(int narg, char **arg)
bound2 = force->bnumeric(FLERR,arg[4]);
} else if (narg != 4) error->all(FLERR,"Illegal group command");
tagint *tag = atom->tag;
int *attribute;
int *attribute = NULL;
tagint *tattribute = NULL;
if (category == TYPE) attribute = atom->type;
else if (category == MOLECULE) attribute = atom->molecule;
else if (category == ID) attribute = NULL;
else if (category == MOLECULE) tattribute = atom->molecule;
else if (category == ID) tattribute = atom->tag;
// add to group if meets condition
@ -234,25 +234,25 @@ void Group::assign(int narg, char **arg)
} else {
if (condition == LT) {
for (i = 0; i < nlocal; i++)
if (tag[i] < bound1) mask[i] |= bit;
if (tattribute[i] < bound1) mask[i] |= bit;
} else if (condition == LE) {
for (i = 0; i < nlocal; i++)
if (tag[i] <= bound1) mask[i] |= bit;
if (tattribute[i] <= bound1) mask[i] |= bit;
} else if (condition == GT) {
for (i = 0; i < nlocal; i++)
if (tag[i] > bound1) mask[i] |= bit;
if (tattribute[i] > bound1) mask[i] |= bit;
} else if (condition == GE) {
for (i = 0; i < nlocal; i++)
if (tag[i] >= bound1) mask[i] |= bit;
if (tattribute[i] >= bound1) mask[i] |= bit;
} else if (condition == EQ) {
for (i = 0; i < nlocal; i++)
if (tag[i] == bound1) mask[i] |= bit;
if (tattribute[i] == bound1) mask[i] |= bit;
} else if (condition == NEQ) {
for (i = 0; i < nlocal; i++)
if (tag[i] != bound1) mask[i] |= bit;
if (tattribute[i] != bound1) mask[i] |= bit;
} else if (condition == BETWEEN) {
for (i = 0; i < nlocal; i++)
if (tag[i] >= bound1 && tag[i] <= bound2)
if (tattribute[i] >= bound1 && tattribute[i] <= bound2)
mask[i] |= bit;
}
}
@ -260,38 +260,25 @@ void Group::assign(int narg, char **arg)
// args = list of values
} else {
tagint *tag = atom->tag;
int *attribute;
int *attribute = NULL;
tagint *tattribute = NULL;
if (category == TYPE) attribute = atom->type;
else if (category == MOLECULE) attribute = atom->molecule;
else if (category == ID) attribute = NULL;
else if (category == MOLECULE) tattribute = atom->molecule;
else if (category == ID) tattribute = atom->tag;
char *ptr;
tagint start,stop,delta;
for (int iarg = 2; iarg < narg; iarg++) {
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;
}
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 {
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;
}
start = stop = ATOTAGINT(arg[iarg]);
delta = 1;
}
// add to group if attribute matches value or sequence
@ -302,8 +289,8 @@ void Group::assign(int narg, char **arg)
(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;
if (tattribute[i] >= start && tattribute[i] <= stop &&
(tattribute[i]-start) % delta == 0) mask[i] |= bit;
}
}
}