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more checking on temperature and pressure computes plus bugfixes

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This commit is contained in:
Axel Kohlmeyer
2024-12-24 15:44:59 -05:00
parent 77ab630080
commit c78c53b36f
7 changed files with 58 additions and 25 deletions
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21
src/RIGID/fix_rigid_nh.cpp
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@ -246,8 +246,12 @@ void FixRigidNH::init()
if (tcomputeflag) {
temperature = modify->get_compute_by_id(id_temp);
if (!temperature)
if (!temperature) {
error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
} else {
if (temperature->tempflag == 0)
error->all(FLERR, "Compute ID {} for fix {} does not compute a temperature", id_temp, style);
}
}
if (pstat_flag) {
@ -260,9 +264,9 @@ void FixRigidNH::init()
auto deform = dynamic_cast<FixDeform *>(ifix);
if (deform) {
int *dimflag = deform->dimflag;
if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
(p_flag[2] && dimflag[2]))
error->all(FLERR,"Cannot use fix {} and fix deform on same component of stress tensor", style);
if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) || (p_flag[2] && dimflag[2]))
error->all(FLERR,"Cannot use fix {} and fix deform on same component of stress tensor",
style);
}
}
@ -284,9 +288,12 @@ void FixRigidNH::init()
// set pressure compute ptr
pressure = modify->get_compute_by_id(id_press);
if (!pressure) error->all(FLERR,"Pressure ID {} for fix {} does not exist", id_press, style);
if (pressure->pressflag == 0)
error->all(FLERR,"Compute ID {} does not compute pressure", id_press);
if (!pressure) {
error->all(FLERR,"Pressure ID {} for fix {} does not exist", id_press, style);
} else {
if (pressure->pressflag == 0)
error->all(FLERR,"Compute ID {} does not compute pressure", id_press);
}
// detect if any rigid fixes exist so rigid bodies move on remap
// this will include self

15
src/RIGID/fix_rigid_nh_small.cpp
View File

@ -221,8 +221,12 @@ void FixRigidNHSmall::init()
if (tcomputeflag) {
temperature = modify->get_compute_by_id(id_temp);
if (!temperature)
if (!temperature) {
error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
} else {
if (temperature->tempflag == 0)
error->all(FLERR, "Compute ID {} for fix {} does not compute a temperature", id_temp, style);
}
}
if (pstat_flag) {
@ -260,9 +264,12 @@ void FixRigidNHSmall::init()
// set pressure compute ptr
pressure = modify->get_compute_by_id(id_press);
if (!pressure) error->all(FLERR,"Pressure ID {} for fix {} does not exist", id_press, style);
if (pressure->pressflag == 0)
error->all(FLERR,"Compute ID {} does not compute pressure", id_press);
if (!pressure) {
error->all(FLERR,"Pressure ID {} for fix {} does not exist", id_press, style);
} else {
if (pressure->pressflag == 0)
error->all(FLERR,"Compute ID {} does not compute pressure", id_press);
}
// detect if any rigid fixes exist so rigid bodies move on remap
// this will include self

28
src/SHOCK/fix_msst.cpp
View File

@ -248,18 +248,28 @@ void FixMSST::init()
// set compute ptrs
temperature = modify->get_compute_by_id(id_temp);
if (!temperature)
if (!temperature) {
error->all(FLERR, "Could not find fix msst temperature compute ID {}", id_temp);
if (temperature->tempflag == 0)
error->all(FLERR, "Fix msst compute ID {} does not compute temperature", id_temp);
} else {
if (temperature->tempflag == 0)
error->all(FLERR, "Fix msst compute ID {} does not compute temperature", id_temp);
}
pressure = modify->get_compute_by_id(id_press);
if (!pressure) error->all(FLERR, "Could not find fix msst pressure compute ID {}", id_press);
if (pressure->pressflag == 0)
error->all(FLERR, "Fix msst compute ID {} does not compute pressure", id_press);
if (!pressure) {
error->all(FLERR, "Could not find fix msst pressure compute ID {}", id_press);
} else {
if (pressure->pressflag == 0)
error->all(FLERR, "Fix msst compute ID {} does not compute pressure", id_press);
}
pe = modify->get_compute_by_id(id_pe);
if (!pe) error->all(FLERR, "Could not find fix msst pe compute ID {}", id_pe);
if (pe->peflag == 0)
error->all(FLERR, "Fix msst compute ID {} does not compute potential energy", id_pe);
if (!pe) {
error->all(FLERR, "Could not find fix msst pe compute ID {}", id_pe);
} else {
if (pe->peflag == 0)
error->all(FLERR, "Fix msst compute ID {} does not compute potential energy", id_pe);
}
dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v;

7
src/SHOCK/fix_nphug.cpp
View File

@ -162,8 +162,13 @@ void FixNPHug::init()
// set pe ptr
pe = modify->get_compute_by_id(id_pe);
if (!pe)
if (!pe) {
error->all(FLERR, "Potential energy compute ID {} for fix {} does not exist", id_pe, style);
} else {
if (pe->peflag == 0)
error->all(FLERR, "Compute ID {} for fix {} does not compute potential energy",
id_temp, style);
}
}

9
src/fix_langevin.cpp
View File

@ -225,11 +225,12 @@ void FixLangevin::init()
{
if (id_temp) {
temperature = modify->get_compute_by_id(id_temp);
if (!temperature)
if (!temperature) {
error->all(FLERR, "Temperature compute ID {} for fix {} does not exist", id_temp, style);
if (temperature->tempflag == 0)
error->all(FLERR, "Compute ID {} for fix {} does not compute temperature", id_temp, style);
} else {
if (temperature->tempflag == 0)
error->all(FLERR, "Compute ID {} for fix {} does not compute temperature", id_temp, style);
}
}
if (gjfflag) {

2
src/fix_press_berendsen.cpp
View File

@ -268,6 +268,7 @@ void FixPressBerendsen::init()
temperature = modify->get_compute_by_id(id_temp);
if (!temperature) {
error->all(FLERR, "Temperature compute ID {} for fix {} does not exist", id_temp, style);
} else {
if (temperature->tempflag == 0)
error->all(FLERR, "Compute ID {} for fix {} does not compute a temperature", id_temp, style);
if (temperature->tempbias)
@ -279,6 +280,7 @@ void FixPressBerendsen::init()
pressure = modify->get_compute_by_id(id_press);
if (!pressure) {
error->all(FLERR, "Pressure compute ID {} for fix {} does not exist", id_press, style);
} else {
if (pressure->pressflag == 0)
error->all(FLERR, "Compute ID {} for fix {} does not compute pressure", id_press, style);
}

1
src/fix_temp_berendsen.cpp
View File

@ -119,6 +119,7 @@ void FixTempBerendsen::init()
temperature = modify->get_compute_by_id(id_temp);
if (!temperature) {
error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
} else {
if (temperature->tempflag == 0)
error->all(FLERR, "Compute ID {} for fix {} does not compute a temperature", id_temp, style);
if (temperature->tempbias) which = BIAS;