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@622 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2007-06-20 13:17:59 +00:00
parent bde732bced
commit aaed6ebc33
131 changed files with 4277 additions and 2222 deletions
Download Patch File Download Diff File Expand all files Collapse all files

74
src/group.cpp
View File

@ -19,7 +19,6 @@
#include "group.h"
#include "domain.h"
#include "atom.h"
#include "atom_vec_hybrid.h"
#include "force.h"
#include "region.h"
#include "memory.h"
@ -29,15 +28,8 @@ using namespace LAMMPS_NS;
#define MAX_GROUP 32
#define TYPE 1
#define MOLECULE 2
#define ID 3
#define LESS_THAN 1
#define GREATER_THAN 2
#define LESS_EQUAL 3
#define GREATER_EQUAL 4
#define BETWEEN 5
enum{TYPE,MOLECULE,ID};
enum{LT,LE,GT,GE,EQ,NEQ,BETWEEN};
#define BIG 1.0e20
@ -111,45 +103,19 @@ void Group::assign(int narg, char **arg)
int bit = bitmask[igroup];
// style = region
// add to group if atom is in region
if (strcmp(arg[1],"region") == 0) {
if (narg != 3) error->all("Illegal group command");
int iregion;
for (iregion = 0; iregion < domain->nregion; iregion++)
if (strcmp(arg[2],domain->regions[iregion]->id) == 0) break;
if (iregion == domain->nregion)
error->all("Group region ID does not exist");
// add to group if atom is in region
int iregion = domain->find_region(arg[2]);
if (iregion == -1) error->all("Group region ID does not exist");
for (i = 0; i < nlocal; i++)
if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
mask[i] |= bit;
// style = hybrid
} else if (strcmp(arg[1],"hybrid") == 0) {
if (narg != 3) error->all("Illegal group command");
if (strcmp(atom->atom_style,"hybrid") != 0)
error->all("Group hybrid command requires atom style hybrid");
AtomVecHybrid *avec_hybrid = (AtomVecHybrid *) atom->avec;
int ihybrid;
for (ihybrid = 0; ihybrid < avec_hybrid->nstyles; ihybrid++)
if (strcmp(avec_hybrid->keywords[ihybrid],arg[2]) == 0) break;
if (ihybrid == avec_hybrid->nstyles)
error->all("Group hybrid sub-style does not exist");
// add to group if atom matches hybrid sub-style
int *hybrid = atom->hybrid;
for (i = 0; i < nlocal; i++)
if (hybrid[i] == ihybrid) mask[i] |= bit;
// style = logical condition
} else if (narg >= 3 &&
@ -165,10 +131,12 @@ void Group::assign(int narg, char **arg)
else if (strcmp(arg[1],"id") == 0) category = ID;
else error->all("Illegal group command");
if (strcmp(arg[2],"<") == 0) condition = LESS_THAN;
else if (strcmp(arg[2],">") == 0) condition = GREATER_THAN;
else if (strcmp(arg[2],"<=") == 0) condition = LESS_EQUAL;
else if (strcmp(arg[2],">=") == 0) condition = GREATER_EQUAL;
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("Illegal group command");
@ -187,14 +155,18 @@ void Group::assign(int narg, char **arg)
// add to group if meets condition
if (condition == LESS_THAN) {
if (condition == LT) {
for (i = 0; i < nlocal; i++) if (attribute[i] < bound1) mask[i] |= bit;
} else if (condition == GREATER_THAN) {
for (i = 0; i < nlocal; i++) if (attribute[i] > bound1) mask[i] |= bit;
} else if (condition == LESS_EQUAL) {
} else if (condition == LE) {
for (i = 0; i < nlocal; i++) if (attribute[i] <= bound1) mask[i] |= bit;
} else if (condition == GREATER_EQUAL) {
} 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;
@ -542,9 +514,9 @@ void Group::bounds(int igroup, double *minmax)
MPI_Allreduce(extent,minmax,6,MPI_DOUBLE,MPI_MAX,world);
extent[0] = -extent[0];
extent[2] = -extent[2];
extent[4] = -extent[4];
minmax[0] = -minmax[0];
minmax[2] = -minmax[2];
minmax[4] = -minmax[4];
}
/* ----------------------------------------------------------------------