ICODE-ADC/lammps
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modernize lookup of fixes

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This commit is contained in:
Axel Kohlmeyer
2023-04-02 17:46:42 -04:00
parent eb13217498
commit 09deafd6d4
7 changed files with 55 additions and 78 deletions
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15
src/COLVARS/fix_colvars.cpp
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@ -324,7 +324,7 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) :
if (!out_name) out_name = utils::strdup("out");
/* initialize various state variables. */
tstat_id = -1;
tstat_fix = nullptr;
energy = 0.0;
nlevels_respa = 0;
init_flag = 0;
@ -432,12 +432,13 @@ void FixColvars::one_time_init()
double t_target = 0.0;
if (tmp_name) {
if (strcmp(tmp_name,"NULL") == 0) {
tstat_id = -1;
tstat_fix = nullptr;
} else {
tstat_id = modify->find_fix(tmp_name);
if (tstat_id < 0) error->one(FLERR,"Could not find tstat fix ID");
double *tt = (double*)modify->fix[tstat_id]->extract("t_target",tmp);
tstat_fix = modify->get_fix_by_id(tmp_name);
if (!tstat_fix) error->one(FLERR, "Could not find thermostat fix ID {}", tmp_name);
double *tt = (double*) tstat_fix->extract("t_target", tmp);
if (tt) t_target = *tt;
else error->one(FLERR, "Fix ID {} is not a thermostat fix", tmp_name);
}
}
@ -675,13 +676,13 @@ void FixColvars::post_force(int /*vflag*/)
if (proxy->want_exit())
error->one(FLERR,"Run aborted on request from colvars module.\n");
if (tstat_id < 0) {
if (!tstat_fix) {
proxy->set_temperature(0.0);
} else {
int tmp;
// get thermostat target temperature from corresponding fix,
// if the fix supports extraction.
double *tt = (double *) modify->fix[tstat_id]->extract("t_target",tmp);
double *tt = (double *) tstat_fix->extract("t_target", tmp);
if (tt)
proxy->set_temperature(*tt);
else