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make use of Compute::is_initialized() and Compute::init_flags()

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This commit is contained in:
Axel Kohlmeyer
2023-07-20 20:31:48 -04:00
parent 6c6258371b
commit c7996b506a
3 changed files with 31 additions and 35 deletions
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6
src/modify.cpp
View File

@ -191,11 +191,7 @@ void Modify::init()
for (i = 0; i < ncompute; i++) {
compute[i]->init();
compute[i]->invoked_scalar = -1;
compute[i]->invoked_vector = -1;
compute[i]->invoked_array = -1;
compute[i]->invoked_peratom = -1;
compute[i]->invoked_local = -1;
compute[i]->init_flags();
}
addstep_compute_all(update->ntimestep);

16
src/thermo.cpp
View File

@ -1134,8 +1134,8 @@ void Thermo::check_temp(const std::string &keyword)
if (!temperature)
error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init temperature",
keyword);
if (update->first_update == 0)
error->all(FLERR,"Thermo keyword {} cannot be invoked before first run",keyword);
if (!temperature->is_initialized())
error->all(FLERR,"Thermo keyword {} cannot be invoked before initialized by run",keyword);
if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= Compute::INVOKED_SCALAR;
@ -1153,8 +1153,8 @@ void Thermo::check_pe(const std::string &keyword)
if (!pe)
error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init potential energy",
keyword);
if (update->first_update == 0)
error->all(FLERR,"Thermo keyword {} cannot be invoked before first run",keyword);
if (!pe->is_initialized())
error->all(FLERR,"Thermo keyword {} cannot be invoked before initialized by run",keyword);
if (!(pe->invoked_flag & Compute::INVOKED_SCALAR)) {
pe->compute_scalar();
pe->invoked_flag |= Compute::INVOKED_SCALAR;
@ -1169,8 +1169,8 @@ void Thermo::check_press_scalar(const std::string &keyword)
{
if (!pressure)
error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword);
if (update->first_update == 0)
error->all(FLERR,"Thermo keyword {} cannot be invoked before first run",keyword);
if (!pressure->is_initialized())
error->all(FLERR,"Thermo keyword {} cannot be invoked before initialized by run",keyword);
if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) {
pressure->compute_scalar();
pressure->invoked_flag |= Compute::INVOKED_SCALAR;
@ -1185,8 +1185,8 @@ void Thermo::check_press_vector(const std::string &keyword)
{
if (!pressure)
error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword);
if (update->first_update == 0)
error->all(FLERR,"Thermo keyword {} cannot be invoked before first run",keyword);
if (!pressure->is_initialized())
error->all(FLERR,"Thermo keyword {} cannot be invoked before initialized by run",keyword);
if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= Compute::INVOKED_VECTOR;

44
src/variable.cpp
View File

@ -1505,8 +1505,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (nbracket == 0 && compute->scalar_flag && lowercase) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
compute->compute_scalar();
compute->invoked_flag |= Compute::INVOKED_SCALAR;
@ -1527,8 +1527,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (index1 > compute->size_vector &&
compute->size_vector_variable == 0)
print_var_error(FLERR,"Variable formula compute vector is accessed out-of-range",ivar,0);
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= Compute::INVOKED_VECTOR;
@ -1553,8 +1553,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
if (index2 > compute->size_array_cols)
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= Compute::INVOKED_ARRAY;
@ -1580,8 +1580,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
print_var_error(FLERR,"Compute global vector in atom-style variable formula",ivar);
if (compute->size_vector == 0)
print_var_error(FLERR,"Variable formula compute vector is zero length",ivar);
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= Compute::INVOKED_VECTOR;
@ -1604,8 +1604,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
print_var_error(FLERR,"Compute global vector in atom-style variable formula",ivar);
if (compute->size_array_rows == 0)
print_var_error(FLERR,"Variable formula compute array is zero length",ivar);
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= Compute::INVOKED_ARRAY;
@ -1623,8 +1623,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
} else if (nbracket == 1 && compute->peratom_flag &&
compute->size_peratom_cols == 0) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= Compute::INVOKED_PERATOM;
@ -1640,8 +1640,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (index2 > compute->size_peratom_cols)
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= Compute::INVOKED_PERATOM;
@ -1663,8 +1663,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
print_var_error(FLERR,"Per-atom compute in equal-style variable formula",ivar);
if (treetype == VECTOR)
print_var_error(FLERR,"Per-atom compute in vector-style variable formula",ivar);
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= Compute::INVOKED_PERATOM;
@ -1687,8 +1687,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
print_var_error(FLERR,"Per-atom compute in vector-style variable formula",ivar);
if (index1 > compute->size_peratom_cols)
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= Compute::INVOKED_PERATOM;
@ -4163,8 +4163,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
print_var_error(FLERR,mesg,ivar);
}
if (index == 0 && compute->vector_flag) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= Compute::INVOKED_VECTOR;
@ -4174,8 +4174,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
} else if (index && compute->array_flag) {
if (index > compute->size_array_cols)
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= Compute::INVOKED_ARRAY;