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modernize access for fixes and computes

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This commit is contained in:
Axel Kohlmeyer
2023-07-16 20:05:52 -04:00
parent 89d82fde22
commit 27aa6898f8
10 changed files with 45 additions and 53 deletions
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15
src/atom_vec_sphere.cpp
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@ -17,6 +17,7 @@
#include "error.h"
#include "fix.h"
#include "fix_adapt.h"
#include "fix_adapt_fep.h"
#include "math_const.h"
#include "modify.h"
@ -88,12 +89,18 @@ void AtomVecSphere::init()
// check if optional radvary setting should have been set to 1
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style, "adapt") == 0) {
auto fix = dynamic_cast<FixAdapt *>(modify->fix[i]);
if (fix->diamflag && radvary == 0)
for (auto &ifix : modify->get_fix_by_style("^adapt")) {
if (utils::strmatch(ifix->style, "^adapt$")) {
auto fix = dynamic_cast<FixAdapt *>(ifix);
if (fix && fix->diamflag && radvary == 0)
error->all(FLERR, "Fix adapt changes particle radii but atom_style sphere is not dynamic");
}
if (utils::strmatch(ifix->style, "^adapt/fep$")) {
auto fix = dynamic_cast<FixAdaptFEP *>(ifix);
if (fix && fix->diamflag && radvary == 0)
error->all(FLERR, "Fix adapt/fep changes particle radii but atom_style sphere is not dynamic");
}
}
}
/* ----------------------------------------------------------------------