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modernize

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This commit is contained in:
Axel Kohlmeyer
2023-11-11 11:14:07 -05:00
parent 7a425475e0
commit 649aad3877
2 changed files with 55 additions and 65 deletions
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88
src/RIGID/fix_rigid_nh.cpp
View File

@ -175,13 +175,13 @@ FixRigidNH::~FixRigidNH()
delete[] rfix;
if (tcomputeflag) modify->delete_compute(id_temp);
delete [] id_temp;
delete[] id_temp;
// delete pressure if fix created it
if (pstat_flag) {
if (pcomputeflag) modify->delete_compute(id_press);
delete [] id_press;
delete[] id_press;
}
}
@ -255,28 +255,27 @@ void FixRigidNH::init()
}
}
int icompute;
if (tcomputeflag) {
icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all(FLERR,"Temperature ID for fix rigid nvt/npt/nph does not exist");
temperature = modify->compute[icompute];
temperature = modify->get_compute_by_id(id_temp);
if (!temperature)
error->all(FLERR,"Temperature ID {} for fix {} does not exist", id_temp, style);
}
if (pstat_flag) {
if (domain->triclinic)
error->all(FLERR,"Fix rigid npt/nph does not yet allow triclinic box");
error->all(FLERR,"Fix {} does not yet allow triclinic box", style);
// ensure no conflict with fix deform
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"deform") == 0) {
int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
for (auto &ifix : modify->get_fix_by_style("^deform")) {
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 rigid npt/nph and fix deform on "
"same component of stress tensor");
error->all(FLERR,"Cannot use fix {} and fix deform on same component of stress tensor", style);
}
}
// set frequency
@ -295,10 +294,8 @@ void FixRigidNH::init()
// set pressure compute ptr
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all(FLERR,"Pressure ID for fix rigid npt/nph does not exist");
pressure = modify->compute[icompute];
pressure = modify->get_compute_by_id(id_press);
if (!pressure) error->all(FLERR,"Pressure ID {} for fix {} does not exist", id_press, style);
// detect if any rigid fixes exist so rigid bodies move on remap
// rfix[] = indices to each fix rigid
@ -1209,13 +1206,11 @@ int FixRigidNH::modify_param(int narg, char **arg)
modify->delete_compute(id_temp);
tcomputeflag = 0;
}
delete [] id_temp;
delete[] id_temp;
id_temp = utils::strdup(arg[1]);
int icompute = modify->find_compute(arg[1]);
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 ID {}", id_temp);
if (temperature->tempflag == 0)
error->all(FLERR,
@ -1226,10 +1221,9 @@ int FixRigidNH::modify_param(int narg, char **arg)
// reset id_temp of pressure to new temperature ID
if (pstat_flag) {
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all(FLERR,"Pressure ID for fix modify does not exist");
modify->compute[icompute]->reset_extra_compute_fix(id_temp);
pressure = modify->get_compute_by_id(id_press);
if (!pressure) error->all(FLERR,"Pressure ID {} for fix modify does not exist", id_press);
pressure->reset_extra_compute_fix(id_temp);
}
return 2;
@ -1241,15 +1235,13 @@ int FixRigidNH::modify_param(int narg, char **arg)
modify->delete_compute(id_press);
pcomputeflag = 0;
}
delete [] id_press;
delete[] id_press;
id_press = utils::strdup(arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
pressure = modify->compute[icompute];
pressure = modify->get_compute_by_id(id_press);
if (!pressure) error->all(FLERR,"Could not find fix_modify pressure ID {}", id_press);
if (pressure->pressflag == 0)
error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
error->all(FLERR,"Fix_modify pressure ID {} does not compute pressure", id_press);
return 2;
}
@ -1301,21 +1293,21 @@ void FixRigidNH::allocate_order()
void FixRigidNH::deallocate_chain()
{
if (tstat_flag) {
delete [] q_t;
delete [] q_r;
delete [] eta_t;
delete [] eta_r;
delete [] eta_dot_t;
delete [] eta_dot_r;
delete [] f_eta_t;
delete [] f_eta_r;
delete[] q_t;
delete[] q_r;
delete[] eta_t;
delete[] eta_r;
delete[] eta_dot_t;
delete[] eta_dot_r;
delete[] f_eta_t;
delete[] f_eta_r;
}
if (pstat_flag) {
delete [] q_b;
delete [] eta_b;
delete [] eta_dot_b;
delete [] f_eta_b;
delete[] q_b;
delete[] eta_b;
delete[] eta_dot_b;
delete[] f_eta_b;
}
}
@ -1323,8 +1315,8 @@ void FixRigidNH::deallocate_chain()
void FixRigidNH::deallocate_order()
{
delete [] w;
delete [] wdti1;
delete [] wdti2;
delete [] wdti4;
delete[] w;
delete[] wdti1;
delete[] wdti2;
delete[] wdti4;
}

32
src/RIGID/fix_rigid_nh_small.cpp
View File

@ -232,26 +232,26 @@ void FixRigidNHSmall::init()
int icompute;
if (tcomputeflag) {
icompute = modify->find_compute(id_temp);
if (icompute < 0)
temperature = modify->get_compute_by_id(id_temp);
if (!temperature)
error->all(FLERR,"Temperature ID {} for fix {} does not exist", id_temp, style);
temperature = modify->compute[icompute];
}
if (pstat_flag) {
if (domain->triclinic)
error->all(FLERR,"Fix rigid npt/nph does not yet allow triclinic box");
error->all(FLERR,"Fix {} does not yet allow triclinic box", style);
// ensure no conflict with fix deform
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"deform") == 0) {
int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
for (auto &ifix : modify->get_fix_by_style("^deform")) {
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 the same stress tensor component",
style);
error->all(FLERR,"Cannot use fix {} and fix deform on same component of stress tensor", style);
}
}
// set frequency
@ -270,10 +270,8 @@ void FixRigidNHSmall::init()
// set pressure compute ptr
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all(FLERR,"Pressure ID {} for fix {} does not exist", id_press, style);
pressure = modify->compute[icompute];
pressure = modify->get_compute_by_id(id_press);
if (!pressure) error->all(FLERR,"Pressure ID {} for fix {} does not exist", id_press, style);
// detect if any rigid fixes exist so rigid bodies move on remap
// rfix[] = indices to each fix rigid
@ -833,7 +831,7 @@ void FixRigidNHSmall::nhc_press_integrate()
double lkt_press = kt;
// update thermostat masses
int dimension = domain->dimension;
double tb_mass = kt / (p_freq_max * p_freq_max);
q_b[0] = dimension * dimension * tb_mass;
@ -1311,9 +1309,9 @@ int FixRigidNHSmall::modify_param(int narg, char **arg)
// reset id_temp of pressure to new temperature ID
if (pstat_flag) {
auto icompute = modify->get_compute_by_id(id_press);
if (!icompute) error->all(FLERR,"Pressure ID {} for fix modify does not exist", id_press);
icompute->reset_extra_compute_fix(id_temp);
pressure = modify->get_compute_by_id(id_press);
if (!pressure) error->all(FLERR,"Pressure ID {} for fix modify does not exist", id_press);
pressure->reset_extra_compute_fix(id_temp);
}
return 2;