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

add Pair::extract_atom() method

Browse Source
This commit is contained in:
Steve Plimpton
2022-07-29 10:54:42 -06:00
parent 842b5b365e
commit ec4c458c7e
6 changed files with 36 additions and 15 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/fix_pair.cpp
View File

@ -83,15 +83,15 @@ FixPair::FixPair(LAMMPS *lmp, int narg, char **arg) :
triggerptr = new int*[nfield];
int dim;
ncols = 0;
for (int ifield = 0; ifield < nfield; ifield++) {
int columns = 0; // set in case fieldname not recognized by pstyle
void *pvoid = pstyle->extract(fieldname[ifield],columns);
void *pvoid = pstyle->extract_peratom(fieldname[ifield],columns);
if (columns) ncols += columns;
else ncols++;
if (trigger[ifield]) {
int dim;
triggerptr[ifield] = (int *) pstyle->extract(triggername[ifield],dim);
if (!triggerptr[ifield])
error->all(FLERR,"Fix pair pair style cannot extract {}",
@ -222,7 +222,7 @@ void FixPair::post_force(int /*vflag*/)
int columns;
for (int ifield = 0; ifield < nfield; ifield++) {
void *pvoid = pstyle->extract(fieldname[ifield],columns);
void *pvoid = pstyle->extract_peratom(fieldname[ifield],columns);
if (pvoid == nullptr)
error->all(FLERR,"Fix pair pair style cannot extract {}",fieldname[ifield]);