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Merge remote-tracking branch 'github/develop' into distributed-grids

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This commit is contained in:
Axel Kohlmeyer
2022-08-18 15:18:27 -04:00
parent da3e723351 1b979be939
commit ccf6c2d55a
50 changed files with 1107 additions and 933 deletions
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34
src/modify.cpp
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@ -810,7 +810,7 @@ void Modify::reset_grid()
Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
{
if (narg < 3) error->all(FLERR, "Illegal fix command");
if (narg < 3) utils::missing_cmd_args(FLERR, "fix", error);
// cannot define fix before box exists unless style is in exception list
// don't like this way of checking for exceptions by adding fixes to list,
@ -1001,7 +1001,7 @@ Fix *Modify::replace_fix(const char *replaceID, int narg, char **arg, int trysuf
// change ID, igroup, style of fix being replaced to match new fix
// requires some error checking on arguments for new fix
if (narg < 3) error->all(FLERR, "Illegal replace_fix invocation");
if (narg < 3) error->all(FLERR, "Not enough arguments for replace_fix invocation");
if (get_fix_by_id(arg[0])) error->all(FLERR, "Replace_fix ID {} is already in use", arg[0]);
delete[] oldfix->id;
@ -1039,16 +1039,11 @@ Fix *Modify::replace_fix(const std::string &oldfix, const std::string &fixcmd, i
void Modify::modify_fix(int narg, char **arg)
{
if (narg < 2) error->all(FLERR, "Illegal fix_modify command");
if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
// lookup Fix ID
int ifix;
for (ifix = 0; ifix < nfix; ifix++)
if (strcmp(arg[0], fix[ifix]->id) == 0) break;
if (ifix == nfix) error->all(FLERR, "Could not find fix_modify ID {}", arg[0]);
fix[ifix]->modify_params(narg - 1, &arg[1]);
auto ifix = get_fix_by_id(arg[0]);
if (!ifix) error->all(FLERR, "Could not find fix_modify ID {}", arg[0]);
ifix->modify_params(narg - 1, &arg[1]);
}
/* ----------------------------------------------------------------------
@ -1239,13 +1234,11 @@ int Modify::check_rigid_list_overlap(int *select)
Compute *Modify::add_compute(int narg, char **arg, int trysuffix)
{
if (narg < 3) error->all(FLERR, "Illegal compute command");
if (narg < 3) utils::missing_cmd_args(FLERR, "compute", error);
// error check
for (int icompute = 0; icompute < ncompute; icompute++)
if (strcmp(arg[0], compute[icompute]->id) == 0)
error->all(FLERR, "Reuse of compute ID '{}'", arg[0]);
if (get_compute_by_id(arg[0])) error->all(FLERR, "Reuse of compute ID '{}'", arg[0]);
// extend Compute list if necessary
@ -1312,16 +1305,13 @@ Compute *Modify::add_compute(const std::string &computecmd, int trysuffix)
void Modify::modify_compute(int narg, char **arg)
{
if (narg < 2) error->all(FLERR, "Illegal compute_modify command");
if (narg < 2) utils::missing_cmd_args(FLERR, "compute_modify",error);
// lookup Compute ID
int icompute;
for (icompute = 0; icompute < ncompute; icompute++)
if (strcmp(arg[0], compute[icompute]->id) == 0) break;
if (icompute == ncompute) error->all(FLERR, "Could not find compute_modify ID {}", arg[0]);
compute[icompute]->modify_params(narg - 1, &arg[1]);
auto icompute = get_compute_by_id(arg[0]);
if (!icompute) error->all(FLERR, "Could not find compute_modify ID {}", arg[0]);
icompute->modify_params(narg - 1, &arg[1]);
}
/* ----------------------------------------------------------------------