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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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15
src/fix_addforce.cpp
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@ -217,12 +217,6 @@ void FixAddForce::min_setup(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 **f = atom->f;
int *mask = atom->mask;
@ -247,18 +241,15 @@ void FixAddForce::post_force(int vflag)
// potential energy = - x dot f in unwrapped coords
if (varflag == CONSTANT) {
double unwrap[3];
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (iregion >= 0 &&
!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
continue;
xbox = (image[i] & IMGMASK) - IMGMAX;
ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
zbox = (image[i] >> IMG2BITS) - IMGMAX;
foriginal[0] -= xvalue * (x[i][0]+xbox*xprd) +
yvalue * (x[i][1]+ybox*yprd) + zvalue * (x[i][2]+zbox*zprd);
domain->unmap(x[i],image[i],unwrap);
foriginal[0] -= xvalue*unwrap[0] + yvalue*unwrap[1] + zvalue*unwrap[2];
foriginal[1] += f[i][0];
foriginal[2] += f[i][1];
foriginal[3] += f[i][2];