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start adding support for dump image of grid cell values

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This commit is contained in:
Steve Plimpton
2022-11-16 15:35:21 -07:00
parent a2435ea200
commit df5cfd18eb
4 changed files with 92 additions and 41 deletions
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38
src/dump_image.cpp
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@ -104,10 +104,10 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[6],"type") == 0) adiam = TYPE;
else if (strcmp(arg[6],"element") == 0) adiam = ELEMENT;
// create Image class with single colormap for atoms
// create Image class with two colormaps for atoms and grid cells
// change defaults for 2d
image = new Image(lmp,1);
image = new Image(lmp,2);
if (domain->dimension == 2) {
image->theta = 0.0;
@ -118,6 +118,7 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
// set defaults for optional args
atomflag = YES;
gridflag = NO;
lineflag = triflag = bodyflag = fixflag = NO;
if (atom->nbondtypes == 0) bondflag = NO;
else {
@ -175,6 +176,14 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
else error->all(FLERR,"Illegal dump image command");
iarg += 3;
} else if (strcmp(arg[iarg],"grid") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal dump image command");
gridflag = YES;
if (strcmp(arg[iarg+1],"type") == 0) lcolor = TYPE;
else error->all(FLERR,"Illegal dump image command");
ldiam = NUMERIC;
ldiamvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"line") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal dump image command");
@ -576,6 +585,25 @@ void DumpImage::write()
if (flag) error->all(FLERR,"Invalid color map min/max values");
}
// set minmax color range if using dynamic grid color map
if (acolor == ATTRIBUTE && image->map_dynamic(1)) {
double two[2],twoall[2];
double lo = BIG;
double hi = -BIG;
int m = 0;
for (int i = 0; i < nchoose; i++) {
lo = MIN(lo,buf[m]);
hi = MAX(hi,buf[m]);
m += size_one;
}
two[0] = -lo;
two[1] = hi;
MPI_Allreduce(two,twoall,2,MPI_DOUBLE,MPI_MAX,world);
int flag = image->map_minmax(0,-twoall[0],twoall[1]);
if (flag) error->all(FLERR,"Invalid color map min/max values");
}
// create image on each proc, then merge them
image->clear();
@ -1217,7 +1245,7 @@ int DumpImage::modify_param(int narg, char **arg)
return 3;
}
if (strcmp(arg[0],"amap") == 0) {
if ((strcmp(arg[0],"amap") == 0) || (strcmp(arg[0],"gmap") == 0)) {
if (narg < 6) error->all(FLERR,"Illegal dump_modify command");
if (strlen(arg[3]) != 2) error->all(FLERR,"Illegal dump_modify command");
int factor = 0;
@ -1229,7 +1257,9 @@ int DumpImage::modify_param(int narg, char **arg)
if (nentry < 1) error->all(FLERR,"Illegal dump_modify command");
n = 6 + factor*nentry;
if (narg < n) error->all(FLERR,"Illegal dump_modify command");
int flag = image->map_reset(0,n-1,&arg[1]);
int flag;
if (strcmp(arg[0],"amap") == 0) flag = image->map_reset(0,n-1,&arg[1]);
if (strcmp(arg[0],"gmap") == 0) flag = image->map_reset(1,n-1,&arg[1]);
if (flag) error->all(FLERR,"Illegal dump_modify command");
return n;
}