ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11875 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2014-05-02 14:28:56 +00:00
parent c8fce1f525
commit af5d91115f
15 changed files with 125 additions and 80 deletions
Download Patch File Download Diff File Expand all files Collapse all files

18
src/fix_addforce.cpp
View File

@ -224,6 +224,14 @@ void FixAddForce::post_force(int vflag)
imageint *image = atom->image;
int nlocal = atom->nlocal;
// update region if necessary
Region *region = NULL;
if (iregion >= 0) {
region = domain->regions[iregion];
region->prematch();
}
// reallocate sforce array if necessary
if ((varflag == ATOM || estyle == ATOM) && nlocal > maxatom) {
@ -245,10 +253,7 @@ void FixAddForce::post_force(int vflag)
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;
if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue;
domain->unmap(x[i],image[i],unwrap);
foriginal[0] -= xvalue*unwrap[0] + yvalue*unwrap[1] + zvalue*unwrap[2];
foriginal[1] += f[i][0];
@ -291,10 +296,7 @@ void FixAddForce::post_force(int vflag)
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;
if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue;
if (estyle == ATOM) foriginal[0] += sforce[i][3];
foriginal[1] += f[i][0];
foriginal[2] += f[i][1];