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another chunk of added/updated/modernized internal compute checks at Fix::init()

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This commit is contained in:
Axel Kohlmeyer
2024-12-27 04:18:01 -05:00
parent fb33541961
commit 1d4e2d7867
9 changed files with 104 additions and 65 deletions
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104
src/REPLICA/fix_grem.cpp
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@ -29,6 +29,7 @@
#include "compute.h"
#include "domain.h"
#include "error.h"
#include "fix_nh.h"
#include "force.h"
#include "modify.h"
#include "update.h"
@ -141,55 +142,70 @@ void FixGrem::init()
if (domain->triclinic)
error->all(FLERR,"Triclinic cells are not supported");
// set temperature and pressure ptrs
// set temperature and other pointers to compute instances
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all(FLERR,"Temperature compute ID for fix grem 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);
} else {
if (temperature->tempflag == 0)
error->all(FLERR, "Compute ID {} for fix {} does not compute a temperature", id_temp, style);
}
icompute = modify->find_compute(id_ke);
if (icompute < 0)
error->all(FLERR,"KE compute ID for fix grem does not exist");
ke = modify->compute[icompute];
ke = modify->get_compute_by_id(id_ke);
if (!ke) {
error->all(FLERR,"Kinetic energy compute ID {} for fix {} does not exist", id_ke, style);
} else {
if (strcmp(ke->style, "ke") != 0)
error->all(FLERR, "Compute ID {} for fix {} does not compute kinetic energy", id_ke, style);
}
icompute = modify->find_compute(id_pe);
if (icompute < 0)
error->all(FLERR,"PE compute ID for fix grem does not exist");
pe = modify->compute[icompute];
pe = modify->get_compute_by_id(id_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_pe, style);
}
int ifix = modify->find_fix(id_nh);
if (ifix < 0)
auto *ifix = modify->get_fix_by_id(id_nh);
if (!ifix) {
error->all(FLERR,"Fix id for nvt or npt fix does not exist");
Fix *nh = modify->fix[ifix];
auto t_start = (double *)nh->extract("t_start",ifix);
auto t_stop = (double *)nh->extract("t_stop",ifix);
if ((t_start != nullptr) && (t_stop != nullptr) && (ifix == 0)) {
tbath = *t_start;
if (*t_start != *t_stop)
error->all(FLERR,"Thermostat temperature ramp not allowed");
} else
error->all(FLERR,"Problem extracting target temperature from fix nvt or npt");
pressref = 0.0;
if (pressflag) {
int *p_flag = (int *)nh->extract("p_flag",ifix);
auto p_start = (double *) nh->extract("p_start",ifix);
auto p_stop = (double *) nh->extract("p_stop",ifix);
if ((p_flag != nullptr) && (p_start != nullptr) && (p_stop != nullptr)
&& (ifix == 1)) {
ifix = 0;
pressref = p_start[0];
if ((p_start[0] != p_stop[0]) || (p_flag[0] != 1)) ++ ifix;
if ((p_start[1] != p_stop[1]) || (p_flag[0] != 1)) ++ ifix;
if ((p_start[2] != p_stop[2]) || (p_flag[0] != 1)) ++ ifix;
if ((p_start[0] != p_start[1]) || (p_start[1] != p_start[2])) ++ifix;
if ((p_flag[3] != 0) || (p_flag[4] != 0) || (p_flag[5] != 0)) ++ifix;
if (ifix > 0)
error->all(FLERR,"Unsupported pressure settings in fix npt");
} else
error->all(FLERR,"Problem extracting target pressure from fix npt");
} else { // check for correct fix style
FixNH *nh = dynamic_cast<FixNH *>(ifix);
if (!nh) {
error->all(FLERR, "Fix ID {} is not a compatible Nose-Hoover fix for fix {}", id_nh, style);
} else {
int dummy;
auto t_start = (double *)nh->extract("t_start",dummy);
auto t_stop = (double *)nh->extract("t_stop",dummy);
if ((t_start != nullptr) && (t_stop != nullptr)) {
tbath = *t_start;
if (*t_start != *t_stop)
error->all(FLERR,"Temperature ramp in fix {} ID {} not allowed", nh->style, id_nh);
} else {
error->all(FLERR,"Problem extracting target temperature from fix {}", nh->style);
}
pressref = 0.0;
if (pressflag) {
int *p_flag = (int *)nh->extract("p_flag",dummy);
auto p_start = (double *) nh->extract("p_start",dummy);
auto p_stop = (double *) nh->extract("p_stop",dummy);
if ((p_flag != nullptr) && (p_start != nullptr) && (p_stop != nullptr)) {
int ifix = 0;
pressref = p_start[0];
if ((p_start[0] != p_stop[0]) || (p_flag[0] != 1)) ++ ifix;
if ((p_start[1] != p_stop[1]) || (p_flag[0] != 1)) ++ ifix;
if ((p_start[2] != p_stop[2]) || (p_flag[0] != 1)) ++ ifix;
if ((p_start[0] != p_start[1]) || (p_start[1] != p_start[2])) ++ifix;
if ((p_flag[3] != 0) || (p_flag[4] != 0) || (p_flag[5] != 0)) ++ifix;
if (ifix > 0)
error->all(FLERR,"Unsupported pressure settings in fix {} ID {}", nh->style, id_nh);
} else {
error->all(FLERR,"Problem extracting target pressure from fix {}", nh->style);
}
}
}
}
}

10
src/REPLICA/fix_neb.cpp
View File

@ -223,9 +223,13 @@ int FixNEB::setmask()
void FixNEB::init()
{
int icompute = modify->find_compute(id_pe);
if (icompute < 0) error->all(FLERR, "Potential energy ID for fix neb does not exist");
pe = modify->compute[icompute];
pe = modify->get_compute_by_id(id_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_pe, style);
}
// turn off climbing mode, NEB command turns it on after init()

19
src/REPLICA/fix_pimd_langevin.cpp
View File

@ -479,14 +479,27 @@ void FixPIMDLangevin::init()
langevin_init();
c_pe = modify->get_compute_by_id(id_pe);
if (!c_pe)
if (!c_pe) {
error->universe_all(
FLERR, fmt::format("Could not find fix {} potential energy compute ID {}", style, id_pe));
FLERR,
fmt::format("Potential energy compute ID {} for fix {} does not exist", id_pe, style));
} else {
if (c_pe->peflag == 0)
error->universe_all(
FLERR,
fmt::format("Compute ID {} for fix {} does not compute potential energy", id_pe, style));
}
c_press = modify->get_compute_by_id(id_press);
if (!c_press)
if (!c_press) {
error->universe_all(
FLERR, fmt::format("Could not find fix {} pressure compute ID {}", style, id_press));
} else {
if (c_press->pressflag == 0)
error->universe_all(
FLERR,
fmt::format("Compute ID {} for fix {} does not compute pressure", id_press, style));
}
t_prim = t_vir = t_cv = p_prim = p_vir = p_cv = p_md = 0.0;
}

4
src/RIGID/fix_rigid_nh.cpp
View File

@ -289,10 +289,10 @@ void FixRigidNH::init()
pressure = modify->get_compute_by_id(id_press);
if (!pressure) {
error->all(FLERR,"Pressure ID {} for fix {} does not exist", id_press, style);
error->all(FLERR,"Pressure compute 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);
error->all(FLERR,"Compute ID {} for fix {} does not compute pressure", id_press, style);
}
// detect if any rigid fixes exist so rigid bodies move on remap

4
src/RIGID/fix_rigid_nh_small.cpp
View File

@ -265,10 +265,10 @@ void FixRigidNHSmall::init()
pressure = modify->get_compute_by_id(id_press);
if (!pressure) {
error->all(FLERR,"Pressure ID {} for fix {} does not exist", id_press, style);
error->all(FLERR,"Pressure compute 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);
error->all(FLERR,"Compute ID {} for fix {} does not compute pressure", id_press, style);
}
// detect if any rigid fixes exist so rigid bodies move on remap

2
src/SHOCK/fix_msst.cpp
View File

@ -252,7 +252,7 @@ void FixMSST::init()
error->all(FLERR, "Could not find fix msst temperature compute ID {}", id_temp);
} else {
if (temperature->tempflag == 0)
error->all(FLERR, "Fix msst compute ID {} does not compute temperature", id_temp);
error->all(FLERR, "Fix msst compute ID {} does not compute a temperature", id_temp);
}
pressure = modify->get_compute_by_id(id_press);

3
src/SHOCK/fix_nphug.cpp
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@ -166,8 +166,7 @@ void FixNPHug::init()
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);
error->all(FLERR, "Compute ID {} for fix {} does not compute potential energy", id_pe, style);
}
}

11
src/SPIN/fix_neb_spin.cpp
View File

@ -193,10 +193,13 @@ int FixNEBSpin::setmask()
void FixNEBSpin::init()
{
int icompute = modify->find_compute(id_pe);
if (icompute < 0)
error->all(FLERR,"Potential energy ID for fix neb does not exist");
pe = modify->compute[icompute];
pe = modify->get_compute_by_id(id_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_pe, style);
}
// turn off climbing mode, NEB command turns it on after init()

12
src/UEF/fix_nh_uef.cpp
View File

@ -239,13 +239,17 @@ void FixNHUef::init()
if (!pstat_flag)
if (pcomputeflag) {
pressure = modify->get_compute_by_id(id_press);
if (!pressure) error->all(FLERR,"Pressure ID {} for {} doesn't exist", id_press, style);
if (strcmp(pressure->style,"pressure/uef") != 0)
error->all(FLERR,"Using fix {} without a compute pressure/uef", style);
if (!pressure) {
error->all(FLERR,"Pressure ID {} for {} doesn't exist", id_press, style);
} else {
if (strcmp(pressure->style,"pressure/uef") != 0)
error->all(FLERR,"Compute ID {} for fix {} must be compute pressure/uef",
id_press, style);
}
}
if (strcmp(temperature->style,"temp/uef") != 0)
error->all(FLERR,"Using fix {} without a compute temp/uef", style);
error->all(FLERR,"Compute ID {} for fix {} must be compute temp/uef", id_temp, style);
}
/* ----------------------------------------------------------------------