ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

53
src/group.cpp
View File

@ -38,9 +38,6 @@ enum{LT,LE,GT,GE,EQ,NEQ,BETWEEN};
#define BIG 1.0e20
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
/* ----------------------------------------------------------------------
initialize group memory
------------------------------------------------------------------------- */
@ -87,27 +84,27 @@ void Group::assign(int narg, char **arg)
int i;
if (domain->box_exist == 0)
error->all("Group command before simulation box is defined");
if (narg < 2) error->all("Illegal group command");
error->all(FLERR,"Group command before simulation box is defined");
if (narg < 2) error->all(FLERR,"Illegal group command");
// delete the group if not being used elsewhere
// clear mask of each atom assigned to this group
if (strcmp(arg[1],"delete") == 0) {
int igroup = find(arg[0]);
if (igroup == -1) error->all("Could not find group delete group ID");
if (igroup == 0) error->all("Cannot delete group all");
if (igroup == -1) error->all(FLERR,"Could not find group delete group ID");
if (igroup == 0) error->all(FLERR,"Cannot delete group all");
for (i = 0; i < modify->nfix; i++)
if (modify->fix[i]->igroup == igroup)
error->all("Cannot delete group currently used by a fix");
error->all(FLERR,"Cannot delete group currently used by a fix");
for (i = 0; i < modify->ncompute; i++)
if (modify->compute[i]->igroup == igroup)
error->all("Cannot delete group currently used by a compute");
error->all(FLERR,"Cannot delete group currently used by a compute");
for (i = 0; i < output->ndump; i++)
if (output->dump[i]->igroup == igroup)
error->all("Cannot delete group currently used by a dump");
error->all(FLERR,"Cannot delete group currently used by a dump");
if (atom->firstgroupname && strcmp(arg[0],atom->firstgroupname) == 0)
error->all("Cannot delete group currently used by atom_modify first");
error->all(FLERR,"Cannot delete group currently used by atom_modify first");
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -127,7 +124,7 @@ void Group::assign(int narg, char **arg)
int igroup = find(arg[0]);
if (igroup == -1) {
if (ngroup == MAX_GROUP) error->all("Too many groups");
if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups");
igroup = find_unused();
int n = strlen(arg[0]) + 1;
names[igroup] = new char[n];
@ -146,10 +143,10 @@ void Group::assign(int narg, char **arg)
if (strcmp(arg[1],"region") == 0) {
if (narg != 3) error->all("Illegal group command");
if (narg != 3) error->all(FLERR,"Illegal group command");
int iregion = domain->find_region(arg[2]);
if (iregion == -1) error->all("Group region ID does not exist");
if (iregion == -1) error->all(FLERR,"Group region ID does not exist");
domain->init();
for (i = 0; i < nlocal; i++)
@ -163,13 +160,13 @@ void Group::assign(int narg, char **arg)
strcmp(arg[2],"<=") == 0 || strcmp(arg[2],">=") == 0 ||
strcmp(arg[2],"<>") == 0)) {
if (narg < 4 || narg > 5) error->all("Illegal group command");
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("Illegal group command");
else error->all(FLERR,"Illegal group command");
if (strcmp(arg[2],"<") == 0) condition = LT;
else if (strcmp(arg[2],"<=") == 0) condition = LE;
@ -178,13 +175,13 @@ void Group::assign(int narg, char **arg)
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("Illegal group command");
else error->all(FLERR,"Illegal group command");
bound1 = atoi(arg[3]);
bound2 = -1;
if (condition == BETWEEN) {
if (narg != 5) error->all("Illegal group command");
if (narg != 5) error->all(FLERR,"Illegal group command");
bound2 = atoi(arg[4]);
}
@ -217,7 +214,7 @@ void Group::assign(int narg, char **arg)
} else if (strcmp(arg[1],"type") == 0 || strcmp(arg[1],"molecule") == 0 ||
strcmp(arg[1],"id") == 0) {
if (narg < 3) error->all("Illegal group command");
if (narg < 3) error->all(FLERR,"Illegal group command");
int length = narg-2;
int *list = new int[length];
@ -226,7 +223,7 @@ void Group::assign(int narg, char **arg)
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("Illegal group command");
else error->all(FLERR,"Illegal group command");
length = narg - 2;
for (int iarg = 2; iarg < narg; iarg++) list[iarg-2] = atoi(arg[iarg]);
@ -248,7 +245,7 @@ void Group::assign(int narg, char **arg)
} else if (strcmp(arg[1],"subtract") == 0) {
if (narg < 4) error->all("Illegal group command");
if (narg < 4) error->all(FLERR,"Illegal group command");
int length = narg-2;
int *list = new int[length];
@ -256,7 +253,7 @@ void Group::assign(int narg, char **arg)
int jgroup;
for (int iarg = 2; iarg < narg; iarg++) {
jgroup = find(arg[iarg]);
if (jgroup == -1) error->all("Group ID does not exist");
if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
list[iarg-2] = jgroup;
}
@ -284,7 +281,7 @@ void Group::assign(int narg, char **arg)
} else if (strcmp(arg[1],"union") == 0) {
if (narg < 3) error->all("Illegal group command");
if (narg < 3) error->all(FLERR,"Illegal group command");
int length = narg-2;
int *list = new int[length];
@ -292,7 +289,7 @@ void Group::assign(int narg, char **arg)
int jgroup;
for (int iarg = 2; iarg < narg; iarg++) {
jgroup = find(arg[iarg]);
if (jgroup == -1) error->all("Group ID does not exist");
if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
list[iarg-2] = jgroup;
}
@ -312,7 +309,7 @@ void Group::assign(int narg, char **arg)
} else if (strcmp(arg[1],"intersect") == 0) {
if (narg < 4) error->all("Illegal group command");
if (narg < 4) error->all(FLERR,"Illegal group command");
int length = narg-2;
int *list = new int[length];
@ -320,7 +317,7 @@ void Group::assign(int narg, char **arg)
int jgroup;
for (int iarg = 2; iarg < narg; iarg++) {
jgroup = find(arg[iarg]);
if (jgroup == -1) error->all("Group ID does not exist");
if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
list[iarg-2] = jgroup;
}
@ -341,7 +338,7 @@ void Group::assign(int narg, char **arg)
// not a valid group style
} else error->all("Illegal group command");
} else error->all(FLERR,"Illegal group command");
// print stats for changed group
@ -374,7 +371,7 @@ void Group::create(char *name, int *flag)
int igroup = find(name);
if (igroup == -1) {
if (ngroup == MAX_GROUP) error->all("Too many groups");
if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups");
igroup = find_unused();
int n = strlen(name) + 1;
names[igroup] = new char[n];