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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15324 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-07-15 22:47:23 +00:00
parent 2705ddcaab
commit a2782baa64
5 changed files with 36 additions and 16 deletions
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38
src/MISC/fix_deposit.cpp
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@ -38,6 +38,7 @@ using namespace MathConst;
enum{ATOM,MOLECULE};
enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files
enum{DIST_UNIFORM,DIST_GAUSSIAN};
#define EPSILON 1.0e6
@ -169,6 +170,10 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
vyhi *= yscale;
vzlo *= zscale;
vzhi *= zscale;
xmid *= xscale;
ymid *= yscale;
zmid *= zscale;
sigma *= xscale; // same as in region sphere
tx *= xscale;
ty *= yscale;
tz *= zscale;
@ -336,15 +341,19 @@ void FixDeposit::pre_exchange()
attempt++;
// choose random position for new particle within region
coord[0] = xlo + random->uniform() * (xhi-xlo);
coord[1] = ylo + random->uniform() * (yhi-ylo);
coord[2] = zlo + random->uniform() * (zhi-zlo);
while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0) {
coord[0] = xlo + random->uniform() * (xhi-xlo);
coord[1] = ylo + random->uniform() * (yhi-ylo);
coord[2] = zlo + random->uniform() * (zhi-zlo);
}
if (distflag == DIST_UNIFORM) {
do {
coord[0] = xlo + random->uniform() * (xhi-xlo);
coord[1] = ylo + random->uniform() * (yhi-ylo);
coord[2] = zlo + random->uniform() * (zhi-zlo);
} while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0);
} else if (distflag == DIST_GAUSSIAN) {
do {
coord[0] = xmid + random->gaussian() * sigma;
coord[1] = ymid + random->gaussian() * sigma;
coord[2] = zmid + random->gaussian() * sigma;
} while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0);
} else error->all(FLERR,"Unknown particle distribution in fix deposit");
// adjust vertical coord by offset
@ -644,6 +653,9 @@ void FixDeposit::options(int narg, char **arg)
maxattempt = 10;
rateflag = 0;
vxlo = vxhi = vylo = vyhi = vzlo = vzhi = 0.0;
distflag = DIST_UNIFORM;
sigma = 1.0;
xmid = ymid = zmid = 0.0;
scaleflag = 1;
targetflag = 0;
@ -759,6 +771,14 @@ void FixDeposit::options(int narg, char **arg)
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
else error->all(FLERR,"Illegal fix deposit command");
iarg += 2;
} else if (strcmp(arg[iarg],"gaussian") == 0) {
if (iarg+5 > narg) error->all(FLERR,"Illegal fix deposit command");
xmid = force->numeric(FLERR,arg[iarg+1]);
ymid = force->numeric(FLERR,arg[iarg+2]);
zmid = force->numeric(FLERR,arg[iarg+3]);
sigma = force->numeric(FLERR,arg[iarg+4]);
distflag = DIST_GAUSSIAN;
iarg += 5;
} else if (strcmp(arg[iarg],"target") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix deposit command");
tx = force->numeric(FLERR,arg[iarg+1]);