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new accessor APIs for fixes and computes in Modify plus a few applications

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This commit is contained in:
Axel Kohlmeyer
2021-08-08 17:25:06 -04:00
parent ef04f6ca69
commit 5b40e4cb38
20 changed files with 397 additions and 388 deletions
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25
src/change_box.cpp
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@ -291,16 +291,12 @@ void ChangeBox::command(int narg, char **arg)
} else if (ops[m].style == ORTHO) {
if (domain->xy != 0.0 || domain->yz != 0.0 || domain->xz != 0.0)
error->all(FLERR,
"Cannot change box to orthogonal when tilt is non-zero");
error->all(FLERR,"Cannot change box to orthogonal when tilt is non-zero");
if (output->ndump)
error->all(FLERR,
"Cannot change box ortho/triclinic with dumps defined");
for (i = 0; i < modify->nfix; i++)
if (modify->fix[i]->no_change_box)
error->all(FLERR,
"Cannot change box ortho/triclinic with "
"certain fixes defined");
error->all(FLERR,"Cannot change box ortho/triclinic with dumps defined");
for (const auto &fix : modify->get_fix_list())
if (fix->no_change_box)
error->all(FLERR,"Cannot change box ortho/triclinic with certain fixes defined");
domain->triclinic = 0;
domain->set_initial_box();
domain->set_global_box();
@ -309,13 +305,10 @@ void ChangeBox::command(int narg, char **arg)
} else if (ops[m].style == TRICLINIC) {
if (output->ndump)
error->all(FLERR,
"Cannot change box ortho/triclinic with dumps defined");
for (i = 0; i < modify->nfix; i++)
if (modify->fix[i]->no_change_box)
error->all(FLERR,
"Cannot change box ortho/triclinic with "
"certain fixes defined");
error->all(FLERR,"Cannot change box ortho/triclinic with dumps defined");
for (const auto &fix : modify->get_fix_list())
if (fix->no_change_box)
error->all(FLERR,"Cannot change box ortho/triclinic with certain fixes defined");
domain->triclinic = 1;
domain->set_lamda_box();
domain->set_initial_box();