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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1222 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-12-06 16:50:01 +00:00
parent c8b8adf830
commit 7aa01eddb7
2 changed files with 13 additions and 2 deletions
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10
src/neighbor.cpp
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@ -69,6 +69,7 @@ Neighbor::Neighbor(LAMMPS *lmp) : Pointers(lmp)
dist_check = 1; dist_check = 1;
pgsize = 100000; pgsize = 100000;
oneatom = 2000; oneatom = 2000;
binsizeflag = 0;
cutneighsq = NULL; cutneighsq = NULL;
cuttype = NULL; cuttype = NULL;
@ -1088,7 +1089,8 @@ void Neighbor::setup_bins()
// special case of all cutoffs = 0.0, binsize = box size // special case of all cutoffs = 0.0, binsize = box size
double binsize_optimal; double binsize_optimal;
if (style == BIN) binsize_optimal = 0.5*cutneighmax; if (binsizeflag) binsize_optimal = binsize_user;
else if (style == BIN) binsize_optimal = 0.5*cutneighmax;
else binsize_optimal = 0.5*cutneighmin; else binsize_optimal = 0.5*cutneighmin;
if (binsize_optimal == 0.0) binsize_optimal = bbox[0]; if (binsize_optimal == 0.0) binsize_optimal = bbox[0];
double binsizeinv = 1.0/binsize_optimal; double binsizeinv = 1.0/binsize_optimal;
@ -1280,6 +1282,12 @@ void Neighbor::modify_params(int narg, char **arg)
if (iarg+2 > narg) error->all("Illegal neigh_modify command"); if (iarg+2 > narg) error->all("Illegal neigh_modify command");
oneatom = atoi(arg[iarg+1]); oneatom = atoi(arg[iarg+1]);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"binsize") == 0) {
if (iarg+2 > narg) error->all("Illegal neigh_modify command");
binsize_user = atof(arg[iarg+1]);
if (binsize_user <= 0.0) binsizeflag = 0;
else binsizeflag = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"exclude") == 0) { } else if (strcmp(arg[iarg],"exclude") == 0) {
if (iarg+2 > narg) error->all("Illegal neigh_modify command"); if (iarg+2 > narg) error->all("Illegal neigh_modify command");

5
src/neighbor.h
View File

@ -102,7 +102,10 @@ class Neighbor : protected Pointers {
int mbinx,mbiny,mbinz; int mbinx,mbiny,mbinz;
int mbinxlo,mbinylo,mbinzlo; int mbinxlo,mbinylo,mbinzlo;
double binsizex,binsizey,binsizez; // bin sizes and inverse sizes int binsizeflag; // user-chosen bin size
double binsize_user;
double binsizex,binsizey,binsizez; // actual bin sizes and inverse sizes
double bininvx,bininvy,bininvz; double bininvx,bininvy,bininvz;
int sx,sy,sz,smax; // bin stencil extents int sx,sy,sz,smax; // bin stencil extents