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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9006 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-10-25 16:24:37 +00:00
parent cb9d45386c
commit 6f4bba7edf
11 changed files with 149 additions and 287 deletions
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34
src/fix_spring_self.cpp
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@ -45,9 +45,10 @@ FixSpringSelf::FixSpringSelf(LAMMPS *lmp, int narg, char **arg) :
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 */
xflag = yflag = zflag = 1;
} else if (strcmp(arg[4],"xy") == 0) {
zflag = 0;
} else if (strcmp(arg[4],"xz") == 0) {
@ -78,20 +79,9 @@ FixSpringSelf::FixSpringSelf(LAMMPS *lmp, int narg, char **arg) :
tagint *image = atom->image;
int nlocal = atom->nlocal;
double xprd = domain->xprd;
double yprd = domain->yprd;
double zprd = domain->zprd;
int xbox,ybox,zbox;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
xbox = (image[i] & IMGMASK) - IMGMAX;
ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
zbox = (image[i] >> IMG2BITS) - IMGMAX;
xoriginal[i][0] = x[i][0] + xbox*xprd;
xoriginal[i][1] = x[i][1] + ybox*yprd;
xoriginal[i][2] = x[i][2] + zbox*zprd;
} else xoriginal[i][0] = xoriginal[i][1] = xoriginal[i][2] = 0.0;
if (mask[i] & groupbit) domain->unmap(x[i],image[i],xoriginal[i]);
else xoriginal[i][0] = xoriginal[i][1] = xoriginal[i][2] = 0.0;
}
espring = 0.0;
@ -161,21 +151,17 @@ void FixSpringSelf::post_force(int vflag)
tagint *image = atom->image;
int nlocal = atom->nlocal;
double xprd = domain->xprd;
double yprd = domain->yprd;
double zprd = domain->zprd;
int xbox,ybox,zbox;
double dx,dy,dz;
double unwrap[3];
espring = 0.0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
xbox = (image[i] & IMGMASK) - IMGMAX;
ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
zbox = (image[i] >> IMG2BITS) - IMGMAX;
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];
domain->unmap(x[i],image[i],unwrap);
dx = unwrap[0] - xoriginal[i][0];
dy = unwrap[1] - xoriginal[i][1];
dz = unwrap[2] - xoriginal[i][2];
if (!xflag) dx = 0.0;
if (!yflag) dy = 0.0;
if (!zflag) dz = 0.0;