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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4316 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-06-18 18:58:45 +00:00
parent 0038e68b2a
commit f8c2900a1d
2 changed files with 30 additions and 15 deletions
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43
src/compute_property_local.cpp
View File

@ -26,7 +26,7 @@
using namespace LAMMPS_NS;
enum{NONE,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER};
enum{NONE,NEIGH,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER};
#define DELTA 10000
@ -50,7 +50,18 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
for (int iarg = 3; iarg < narg; iarg++) {
i = iarg-3;
if (strcmp(arg[iarg],"patom1") == 0) {
if (strcmp(arg[iarg],"natom1") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_patom1;
if (kindflag != NONE && kindflag != NEIGH)
error->all("Compute property/local cannot use these inputs together");
kindflag = NEIGH;
} else if (strcmp(arg[iarg],"natom2") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_patom2;
if (kindflag != NONE && kindflag != NEIGH)
error->all("Compute property/local cannot use these inputs together");
kindflag = NEIGH;
} else if (strcmp(arg[iarg],"patom1") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_patom1;
if (kindflag != NONE && kindflag != PAIR)
error->all("Compute property/local cannot use these inputs together");
@ -184,16 +195,16 @@ ComputePropertyLocal::~ComputePropertyLocal()
void ComputePropertyLocal::init()
{
if (kindflag == PAIR) {
if (kindflag == NEIGH || kindflag == PAIR) {
if (force->pair == NULL)
error->all("No pair style is defined for compute property/local");
if (force->pair->single_enable == 0)
error->all("Pair style does not support compute property/local");
}
// for PAIR< need an occasional half neighbor list
// for NEIGH/PAIR need an occasional half neighbor list
if (kindflag == PAIR) {
if (kindflag == NEIGH || kindflag == PAIR) {
int irequest = neighbor->request((void *) this);
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->compute = 1;
@ -201,9 +212,10 @@ void ComputePropertyLocal::init()
}
// do initial memory allocation so that memory_usage() is correct
// cannot be done yet for PAIR, since neigh list does not exist
// cannot be done yet for NEIGH/PAIR, since neigh list does not exist
if (kindflag == PAIR) ncount = 0;
if (kindflag == NEIGH) ncount = 0;
else if (kindflag == PAIR) ncount = 0;
else if (kindflag == BOND) ncount = count_bonds(0);
else if (kindflag == ANGLE) ncount = count_angles(0);
else if (kindflag == DIHEDRAL) ncount = count_dihedrals(0);
@ -228,7 +240,8 @@ void ComputePropertyLocal::compute_local()
// count local entries and generate list of indices
if (kindflag == PAIR) ncount = count_pairs(0);
if (kindflag == NEIGH) ncount = count_pairs(0,0);
else if (kindflag == PAIR) ncount = count_pairs(0,1);
else if (kindflag == BOND) ncount = count_bonds(0);
else if (kindflag == ANGLE) ncount = count_angles(0);
else if (kindflag == DIHEDRAL) ncount = count_dihedrals(0);
@ -237,7 +250,8 @@ void ComputePropertyLocal::compute_local()
if (ncount > nmax) reallocate(ncount);
size_local_rows = ncount;
if (kindflag == PAIR) ncount = count_pairs(1);
if (kindflag == NEIGH) ncount = count_pairs(1,0);
else if (kindflag == PAIR) ncount = count_pairs(1,1);
else if (kindflag == BOND) ncount = count_bonds(1);
else if (kindflag == ANGLE) ncount = count_angles(1);
else if (kindflag == DIHEDRAL) ncount = count_dihedrals(1);
@ -259,10 +273,11 @@ void ComputePropertyLocal::compute_local()
count pairs and compute pair info on this proc
only count pair once if newton_pair is off
both atom I,J must be in group
if flag is set, compute requested info about pair
if allflag is set, compute requested info about pair
if forceflag = 1, pair must be within force cutoff, else neighbor cutoff
------------------------------------------------------------------------- */
int ComputePropertyLocal::count_pairs(int flag)
int ComputePropertyLocal::count_pairs(int allflag, int forceflag)
{
int i,j,m,n,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz;
@ -281,7 +296,7 @@ int ComputePropertyLocal::count_pairs(int flag)
// invoke half neighbor list (will copy or build if necessary)
if (flag == 0) neighbor->build_one(list->index);
if (allflag == 0) neighbor->build_one(list->index);
inum = list->inum;
ilist = list->ilist;
@ -324,9 +339,9 @@ int ComputePropertyLocal::count_pairs(int flag)
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
if (rsq >= cutsq[itype][jtype]) continue;
if (forceflag && rsq >= cutsq[itype][jtype]) continue;
if (flag) {
if (allflag) {
indices[m][0] = tag[i];
indices[m][1] = tag[j];
}

2
src/compute_property_local.h
View File

@ -46,7 +46,7 @@ class ComputePropertyLocal : public Compute {
int ncount;
int **indices;
int count_pairs(int);
int count_pairs(int, int);
int count_bonds(int);
int count_angles(int);
int count_dihedrals(int);