diff --git a/src/modify.cpp b/src/modify.cpp index d0656d3895..427c4e259b 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -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); diff --git a/src/thermo.cpp b/src/thermo.cpp index 6122edec83..bdf2b8cf7b 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -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; diff --git a/src/variable.cpp b/src/variable.cpp index 3264cfa1ee..7cbd43b7c6 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -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;