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fix missing argument bug in velocity code and simplify a second case

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This commit is contained in:
Axel Kohlmeyer
2021-04-23 18:07:24 -04:00
parent 917cd1b924
commit 8a49bf3a31
2 changed files with 11 additions and 19 deletions
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12
src/dump_custom.cpp
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@ -316,33 +316,29 @@ void DumpCustom::init_style()
// find current ptr for each compute,fix,variable
// check that fix frequency is acceptable
int icompute;
for (i = 0; i < ncompute; i++) {
icompute = modify->find_compute(id_compute[i]);
int icompute = modify->find_compute(id_compute[i]);
if (icompute < 0) error->all(FLERR,"Could not find dump custom compute ID");
compute[i] = modify->compute[icompute];
}
int ifix;
for (i = 0; i < nfix; i++) {
ifix = modify->find_fix(id_fix[i]);
int ifix = modify->find_fix(id_fix[i]);
if (ifix < 0) error->all(FLERR,"Could not find dump custom fix ID");
fix[i] = modify->fix[ifix];
if (nevery % modify->fix[ifix]->peratom_freq)
error->all(FLERR,"Dump custom and fix not computed at compatible times");
}
int ivariable;
for (i = 0; i < nvariable; i++) {
ivariable = input->variable->find(id_variable[i]);
int ivariable = input->variable->find(id_variable[i]);
if (ivariable < 0)
error->all(FLERR,"Could not find dump custom variable name");
variable[i] = ivariable;
}
int icustom;
for (i = 0; i < ncustom; i++) {
icustom = atom->find_custom(id_custom[i],flag_custom[i]);
int icustom = atom->find_custom(id_custom[i],flag_custom[i]);
if (icustom < 0)
error->all(FLERR,"Could not find custom per-atom property ID");
}

18
src/velocity.cpp
View File

@ -186,15 +186,11 @@ void Velocity::create(double t_desired, int seed)
Compute *temperature_nobias = nullptr;
if (temperature == nullptr || bias_flag) {
char **arg = new char*[3];
arg[0] = (char *) "velocity_temp";
arg[1] = group->names[igroup];
arg[2] = (char *) "temp";
modify->add_compute(fmt::format("velocity_temp {} temp",group->names[igroup]));
if (temperature == nullptr) {
temperature = new ComputeTemp(lmp,3,arg);
temperature = modify->compute[modify->ncompute-1];
tcreate_flag = 1;
} else temperature_nobias = new ComputeTemp(lmp,3,arg);
delete [] arg;
} else temperature_nobias = modify->compute[modify->ncompute-1];
}
// initialize temperature computation(s)
@ -401,8 +397,8 @@ void Velocity::create(double t_desired, int seed)
// if temperature compute was created, delete it
delete random;
if (tcreate_flag) delete temperature;
if (temperature_nobias) delete temperature_nobias;
if (tcreate_flag) modify->delete_compute("velocity_temp");
if (temperature_nobias) modify->delete_compute("velocity_temp");
}
/* ---------------------------------------------------------------------- */
@ -578,7 +574,7 @@ void Velocity::scale(int /*narg*/, char **arg)
int tflag = 0;
if (temperature == nullptr) {
modify->add_compute(fmt::format("velocity_temp {} temp"));
modify->add_compute(fmt::format("velocity_temp {} temp",group->names[igroup]));
temperature = modify->compute[modify->ncompute-1];
tflag = 1;
}
@ -608,7 +604,7 @@ void Velocity::scale(int /*narg*/, char **arg)
// if temperature was created, delete it
if (tflag) delete temperature;
if (tflag) modify->delete_compute("velocity_temp");
}
/* ----------------------------------------------------------------------