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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7437 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-01-06 17:49:42 +00:00
parent bc9971341f
commit a10a777640
40 changed files with 402 additions and 134 deletions
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25
src/fix_spring_self.cpp
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@ -32,7 +32,8 @@ using namespace LAMMPS_NS;
FixSpringSelf::FixSpringSelf(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg != 4) error->all(FLERR,"Illegal fix spring/self command");
if ((narg < 4) || (narg > 5))
error->all(FLERR,"Illegal fix spring/self command");
restart_peratom = 1;
scalar_flag = 1;
@ -42,6 +43,25 @@ FixSpringSelf::FixSpringSelf(LAMMPS *lmp, int narg, char **arg) :
k = atof(arg[3]);
if (k <= 0.0) error->all(FLERR,"Illegal fix spring/self command");
xflag = yflag = zflag = 1;
if (narg == 5) {
if (strcmp(arg[4],"xyz") == 0) {
; /* default */
} else if (strcmp(arg[4],"xy") == 0) {
zflag = 0;
} else if (strcmp(arg[4],"xz") == 0) {
yflag = 0;
} else if (strcmp(arg[4],"yz") == 0) {
xflag = 0;
} else if (strcmp(arg[4],"x") == 0) {
yflag = zflag = 0;
} else if (strcmp(arg[4],"y") == 0) {
xflag = zflag = 0;
} else if (strcmp(arg[4],"z") == 0) {
xflag = yflag = 0;
} else error->all(FLERR,"Illegal fix spring/self command");
}
// perform initial allocation of atom-based array
// register with Atom class
@ -155,6 +175,9 @@ void FixSpringSelf::post_force(int vflag)
dx = x[i][0] + xbox*xprd - xoriginal[i][0];
dy = x[i][1] + ybox*yprd - xoriginal[i][1];
dz = x[i][2] + zbox*zprd - xoriginal[i][2];
if (!xflag) dx = 0.0;
if (!yflag) dy = 0.0;
if (!zflag) dz = 0.0;
f[i][0] -= k*dx;
f[i][1] -= k*dy;
f[i][2] -= k*dz;