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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2937 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-07-01 20:28:37 +00:00
parent b58c43a5ec
commit c318361d2f
15 changed files with 97 additions and 101 deletions
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40
src/fix_indent.cpp
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@ -30,6 +30,7 @@
using namespace LAMMPS_NS;
enum{NONE,SPHERE,CYLINDER,PLANE};
enum{INSIDE,OUTSIDE};
/* ---------------------------------------------------------------------- */
@ -48,14 +49,6 @@ FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) :
k = atof(arg[3]);
// set defaults
istyle = NONE;
vx = vy = vz = 0.0;
radflag = 0;
r0_start = 0.0;
scaleflag = 1;
// read options from end of input line
options(narg-4,&arg[4]);
@ -198,9 +191,14 @@ void FixIndent::post_force(int vflag)
dely = x[i][1] - y1;
delz = x[i][2] - z1;
r = sqrt(delx*delx + dely*dely + delz*delz);
dr = r - r0;
if (side == OUTSIDE) {
dr = r - r0;
fmag = k*dr*dr;
} else {
dr = r0 - r;
fmag = -k*dr*dr;
}
if (dr >= 0.0) continue;
fmag = k*dr*dr;
fx = delx*fmag/r;
fy = dely*fmag/r;
fz = delz*fmag/r;
@ -255,9 +253,14 @@ void FixIndent::post_force(int vflag)
delz = 0;
}
r = sqrt(delx*delx + dely*dely + delz*delz);
dr = r - r0;
if (side == OUTSIDE) {
dr = r - r0;
fmag = k*dr*dr;
} else {
dr = r0 - r;
fmag = -k*dr*dr;
}
if (dr >= 0.0) continue;
fmag = k*dr*dr;
fx = delx*fmag/r;
fy = dely*fmag/r;
fz = delz*fmag/r;
@ -353,6 +356,13 @@ void FixIndent::options(int narg, char **arg)
{
if (narg < 0) error->all("Illegal fix indent command");
istyle = NONE;
vx = vy = vz = 0.0;
radflag = 0;
r0_start = 0.0;
scaleflag = 1;
side = OUTSIDE;
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"sphere") == 0) {
@ -403,6 +413,12 @@ void FixIndent::options(int narg, char **arg)
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
else error->all("Illegal fix indent command");
iarg += 2;
} else if (strcmp(arg[iarg],"side") == 0) {
if (iarg+2 > narg) error->all("Illegal fix indent command");
if (strcmp(arg[iarg+1],"in") == 0) side = INSIDE;
else if (strcmp(arg[iarg+1],"out") == 0) side = OUTSIDE;
else error->all("Illegal fix indent command");
iarg += 2;
} else error->all("Illegal fix indent command");
}
}