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modernize fixes langevin, press/berendsen, temp/berendsen, temp/rescale

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This commit is contained in:
Axel Kohlmeyer
2022-08-17 03:33:24 -04:00
parent 8dbe981a1a
commit 8d2fba9197
4 changed files with 218 additions and 233 deletions
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46
src/fix_temp_berendsen.cpp
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@ -40,7 +40,8 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
tstr(nullptr), id_temp(nullptr), tflag(0)
{
if (narg != 6) error->all(FLERR,"Illegal fix temp/berendsen command");
if (narg != 6)
error->all(FLERR,"Illegal fix {} command: expected 6 arguments but found {}", style, narg);
// Berendsen thermostat should be applied every step
@ -68,7 +69,7 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
// error checks
if (t_period <= 0.0)
error->all(FLERR,"Fix temp/berendsen period must be > 0.0");
error->all(FLERR,"Fix temp/berendsen Tdamp period must be > 0.0");
// create a new compute temp style
// id = fix-ID + temp, compute group = fix group
@ -84,12 +85,12 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
FixTempBerendsen::~FixTempBerendsen()
{
delete [] tstr;
delete[] tstr;
// delete temperature if fix created it
if (tflag) modify->delete_compute(id_temp);
delete [] id_temp;
delete[] id_temp;
}
/* ---------------------------------------------------------------------- */
@ -110,18 +111,17 @@ void FixTempBerendsen::init()
if (tstr) {
tvar = input->variable->find(tstr);
if (tvar < 0)
error->all(FLERR,"Variable name for fix temp/berendsen does not exist");
error->all(FLERR,"Variable name {} for fix temp/berendsen does not exist", tstr);
if (input->variable->equalstyle(tvar)) tstyle = EQUAL;
else error->all(FLERR,"Variable for fix temp/berendsen is invalid style");
else error->all(FLERR,"Variable {} for fix temp/berendsen is invalid style", tstr);
}
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all(FLERR,"Temperature ID for fix temp/berendsen does not exist");
temperature = modify->compute[icompute];
temperature = modify->get_compute_by_id(id_temp);
if (!temperature)
error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
if (modify->check_rigid_group_overlap(groupbit))
error->warning(FLERR,"Cannot thermostat atoms in rigid bodies");
error->warning(FLERR,"Cannot thermostat atoms in rigid bodies with fix {}", style);
if (temperature->tempbias) which = BIAS;
else which = NOBIAS;
@ -139,8 +139,7 @@ void FixTempBerendsen::end_of_step()
if (tdof < 1) return;
if (t_current == 0.0)
error->all(FLERR,
"Computed temperature for fix temp/berendsen cannot be 0.0");
error->all(FLERR, "Computed current temperature for fix temp/berendsen must not be 0.0");
double delta = update->ntimestep - update->beginstep;
if (delta != 0.0) delta /= update->endstep - update->beginstep;
@ -154,8 +153,8 @@ void FixTempBerendsen::end_of_step()
modify->clearstep_compute();
t_target = input->variable->compute_equal(tvar);
if (t_target < 0.0)
error->one(FLERR,
"Fix temp/berendsen variable returned negative temperature");
error->one(FLERR, "Fix temp/berendsen variable {} returned negative temperature",
input->variable->names[tvar]);
modify->addstep_compute(update->ntimestep + nevery);
}
@ -198,24 +197,23 @@ void FixTempBerendsen::end_of_step()
int FixTempBerendsen::modify_param(int narg, char **arg)
{
if (strcmp(arg[0],"temp") == 0) {
if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
if (tflag) {
modify->delete_compute(id_temp);
tflag = 0;
}
delete [] id_temp;
delete[] id_temp;
id_temp = utils::strdup(arg[1]);
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all(FLERR,"Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
temperature = modify->get_compute_by_id(id_temp);
if (!temperature)
error->all(FLERR,"Could not find fix_modify temperature compute {}", id_temp);
if (temperature->tempflag == 0)
error->all(FLERR,
"Fix_modify temperature ID does not compute temperature");
error->all(FLERR, "Fix_modify temperature compute {} does not compute temperature", id_temp);
if (temperature->igroup != igroup && comm->me == 0)
error->warning(FLERR,"Group for fix_modify temp != fix group");
error->warning(FLERR, "Group for fix_modify temp != fix group: {} vs {}",
group->names[igroup], group->names[temperature->igroup]);
return 2;
}
return 0;