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use updated APIs

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This commit is contained in:
Axel Kohlmeyer
2021-10-28 23:25:04 -04:00
parent 212d699078
commit ac4f2b2a32
2 changed files with 23 additions and 29 deletions
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49
src/fix_deposit.cpp
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@ -74,18 +74,18 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
// error checks on region and its extent being inside simulation box
if (iregion == -1) error->all(FLERR,"Must specify a region in fix deposit");
if (domain->regions[iregion]->bboxflag == 0)
if (!iregion) error->all(FLERR,"Must specify a region in fix deposit");
if (iregion->bboxflag == 0)
error->all(FLERR,"Fix deposit region does not support a bounding box");
if (domain->regions[iregion]->dynamic_check())
if (iregion->dynamic_check())
error->all(FLERR,"Fix deposit region cannot be dynamic");
xlo = domain->regions[iregion]->extent_xlo;
xhi = domain->regions[iregion]->extent_xhi;
ylo = domain->regions[iregion]->extent_ylo;
yhi = domain->regions[iregion]->extent_yhi;
zlo = domain->regions[iregion]->extent_zlo;
zhi = domain->regions[iregion]->extent_zhi;
xlo = iregion->extent_xlo;
xhi = iregion->extent_xhi;
ylo = iregion->extent_ylo;
yhi = iregion->extent_yhi;
zlo = iregion->extent_zlo;
zhi = iregion->extent_zhi;
if (domain->triclinic == 0) {
if (xlo < domain->boxlo[0] || xhi > domain->boxhi[0] ||
@ -227,23 +227,19 @@ void FixDeposit::init()
{
// set index and check validity of region
iregion = domain->find_region(idregion);
if (iregion == -1)
error->all(FLERR,"Region ID for fix deposit does not exist");
iregion = domain->get_region_by_id(idregion);
if (!iregion) error->all(FLERR,"Region ID {} for fix deposit does not exist", idregion);
// if rigidflag defined, check for rigid/small fix
// its molecule template must be same as this one
fixrigid = nullptr;
if (rigidflag) {
int ifix = modify->find_fix(idrigid);
if (ifix < 0) error->all(FLERR,"Fix deposit rigid fix does not exist");
fixrigid = modify->fix[ifix];
fixrigid = modify->get_fix_by_id(idrigid);
if (!fixrigid) error->all(FLERR,"Fix deposit rigid fix ID {} does not exist", idrigid);
int tmp;
if (onemols != (Molecule **) fixrigid->extract("onemol",tmp))
error->all(FLERR,
"Fix deposit and fix rigid/small not using "
"same molecule template ID");
error->all(FLERR, "Fix deposit and rigid fix are not using the same molecule template ID");
}
// if shakeflag defined, check for SHAKE fix
@ -251,13 +247,11 @@ void FixDeposit::init()
fixshake = nullptr;
if (shakeflag) {
int ifix = modify->find_fix(idshake);
if (ifix < 0) error->all(FLERR,"Fix deposit shake fix does not exist");
fixshake = modify->fix[ifix];
fixshake = modify->get_fix_by_id(idshake);
if (!fixshake) error->all(FLERR,"Fix deposit shake fix ID {} does not exist", idshake);
int tmp;
if (onemols != (Molecule **) fixshake->extract("onemol",tmp))
error->all(FLERR,"Fix deposit and fix shake not using "
"same molecule template ID");
error->all(FLERR,"Fix deposit and fix shake are not using the same molecule template ID");
}
// for finite size spherical particles:
@ -357,13 +351,13 @@ void FixDeposit::pre_exchange()
coord[0] = xlo + random->uniform() * (xhi-xlo);
coord[1] = ylo + random->uniform() * (yhi-ylo);
coord[2] = zlo + random->uniform() * (zhi-zlo);
} while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0);
} while (iregion->match(coord[0],coord[1],coord[2]) == 0);
} else if (distflag == DIST_GAUSSIAN) {
do {
coord[0] = xmid + random->gaussian() * sigma;
coord[1] = ymid + random->gaussian() * sigma;
coord[2] = zmid + random->gaussian() * sigma;
} while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0);
} while (iregion->match(coord[0],coord[1],coord[2]) == 0);
} else error->all(FLERR,"Unknown particle distribution in fix deposit");
// adjust vertical coord by offset
@ -662,7 +656,7 @@ void FixDeposit::options(int narg, char **arg)
{
// defaults
iregion = -1;
iregion = nullptr;
idregion = nullptr;
mode = ATOM;
molfrac = nullptr;
@ -691,8 +685,7 @@ void FixDeposit::options(int narg, char **arg)
while (iarg < narg) {
if (strcmp(arg[iarg],"region") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command");
iregion = domain->find_region(arg[iarg+1]);
if (iregion == -1)
if (!domain->get_region_by_id(arg[iarg+1]))
error->all(FLERR,"Region ID for fix deposit does not exist");
idregion = utils::strdup(arg[iarg+1]);
iarg += 2;

3
src/fix_deposit.h
View File

@ -38,12 +38,13 @@ class FixDeposit : public Fix {
private:
int ninsert, ntype, nfreq, seed;
int iregion, globalflag, localflag, maxattempt, rateflag, scaleflag, targetflag;
int globalflag, localflag, maxattempt, rateflag, scaleflag, targetflag;
int mode, rigidflag, shakeflag, idnext, distflag, orientflag;
double lo, hi, deltasq, nearsq, rate, sigma;
double vxlo, vxhi, vylo, vyhi, vzlo, vzhi;
double xlo, xhi, ylo, yhi, zlo, zhi, xmid, ymid, zmid;
double rx, ry, rz, tx, ty, tz;
class Region *iregion;
char *idregion;
char *idrigid, *idshake;