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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15350 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2016-07-22 22:10:46 +00:00
parent f9a4b697a4
commit ff10357ef2
2 changed files with 39 additions and 9 deletions
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46
src/compute_property_local.cpp
View File

@ -27,6 +27,7 @@
using namespace LAMMPS_NS;
enum{NONE,NEIGH,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER};
enum{TYPE,RADIUS};
#define DELTA 10000
@ -39,15 +40,14 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
local_flag = 1;
nvalues = narg - 3;
if (nvalues == 1) size_local_cols = 0;
else size_local_cols = nvalues;
pack_choice = new FnPtrPack[nvalues];
kindflag = NONE;
int i;
for (int iarg = 3; iarg < narg; iarg++) {
nvalues = 0;
int iarg = 3;
while (iarg < narg) {
i = iarg-3;
if (strcmp(arg[iarg],"natom1") == 0) {
@ -206,8 +206,28 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
"Compute property/local cannot use these inputs together");
kindflag = IMPROPER;
} else error->all(FLERR,
"Invalid keyword in compute property/local command");
} else break;
nvalues++;
iarg++;
}
if (nvalues == 1) size_local_cols = 0;
else size_local_cols = nvalues;
// optional args
cutstyle = TYPE;
while (iarg < narg) {
if (strcmp(arg[iarg],"cutoff") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute property/local command");
if (strcmp(arg[iarg+1],"type") == 0) cutstyle = TYPE;
else if (strcmp(arg[iarg+1],"radius") == 0) cutstyle = RADIUS;
else error->all(FLERR,"Illegal compute property/local command");
iarg += 2;
} else error->all(FLERR,"Illegal compute property/local command");
}
// error check
@ -229,6 +249,8 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
if (kindflag == IMPROPER && atom->avec->impropers_allow == 0)
error->all(FLERR,
"Compute property/local for property that isn't allocated");
if (cutstyle == RADIUS && !atom->radius_flag)
error->all(FLERR,"Compute property/local requires atom attribute radius");
nmax = 0;
vector = NULL;
@ -336,10 +358,11 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag)
{
int i,j,m,ii,jj,inum,jnum,itype,jtype;
tagint itag,jtag;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq,radsum;
int *ilist,*jlist,*numneigh,**firstneigh;
double **x = atom->x;
double *radius = atom->radius;
tagint *tag = atom->tag;
int *type = atom->type;
int *mask = atom->mask;
@ -404,7 +427,14 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag)
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
if (forceflag && rsq >= cutsq[itype][jtype]) continue;
if (forceflag) {
if (cutstyle == TYPE) {
if (rsq >= cutsq[itype][jtype]) continue;
} else {
radsum = radius[i] + radius[j];
if (rsq >= radsum*radsum) continue;
}
}
if (allflag) {
indices[m][0] = i;

2
src/compute_property_local.h
View File

@ -34,7 +34,7 @@ class ComputePropertyLocal : public Compute {
double memory_usage();
private:
int nvalues,kindflag;
int nvalues,kindflag,cutstyle;
int nmax;
double *vector;