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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8118 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-05-22 13:55:56 +00:00
parent 14e2ca1696
commit 0cbe6c3197
1 changed files with 14 additions and 2 deletions
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16
src/fix_addforce.cpp
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@ -217,9 +217,16 @@ void FixAddForce::min_setup(int vflag)
void FixAddForce::post_force(int vflag) void FixAddForce::post_force(int vflag)
{ {
int xbox,ybox,zbox;
double xprd = domain->xprd;
double yprd = domain->yprd;
double zprd = domain->zprd;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;
int *mask = atom->mask; int *mask = atom->mask;
int *image = atom->image;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
// reallocate sforce array if necessary // reallocate sforce array if necessary
@ -237,7 +244,7 @@ void FixAddForce::post_force(int vflag)
force_flag = 0; force_flag = 0;
// constant force // constant force
// potential energy = - x dot f // potential energy = - x dot f in unwrapped coords
if (varflag == CONSTANT) { if (varflag == CONSTANT) {
for (int i = 0; i < nlocal; i++) for (int i = 0; i < nlocal; i++)
@ -246,7 +253,12 @@ void FixAddForce::post_force(int vflag)
!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2])) !domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
continue; continue;
foriginal[0] -= xvalue*x[i][0] + yvalue*x[i][1] + zvalue*x[i][2]; xbox = (image[i] & 1023) - 512;
ybox = (image[i] >> 10 & 1023) - 512;
zbox = (image[i] >> 20) - 512;
foriginal[0] -= xvalue * (x[i][0]+xbox*xprd) +
yvalue * (x[i][1]+ybox*yprd) + zvalue * (x[i][2]+zbox*zprd);
foriginal[1] += f[i][0]; foriginal[1] += f[i][0];
foriginal[2] += f[i][1]; foriginal[2] += f[i][1];
foriginal[3] += f[i][2]; foriginal[3] += f[i][2];