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Merge pull request #3771 from lammps/variable-current

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Change how variables check if computes are current
This commit is contained in:
Axel Kohlmeyer
2023-05-12 19:26:36 -04:00
committed by GitHub
parent ac4cf2dc99 f1a3d0ce5a
commit d6d825258e
10 changed files with 159 additions and 253 deletions
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77
src/variable.cpp
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@ -1505,10 +1505,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (nbracket == 0 && compute->scalar_flag && lowercase) {
if (update->whichflag == 0) {
if (compute->invoked_scalar != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs is not current",ivar);
} else if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
compute->compute_scalar();
compute->invoked_flag |= Compute::INVOKED_SCALAR;
}
@ -1528,10 +1527,9 @@ 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->whichflag == 0) {
if (compute->invoked_vector != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs is not current",ivar);
} else if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
@ -1555,10 +1553,9 @@ 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->whichflag == 0) {
if (compute->invoked_array != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs is not current",ivar);
} else if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
@ -1583,10 +1580,9 @@ 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->whichflag == 0) {
if (compute->invoked_vector != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs is not current",ivar);
} else if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
@ -1608,10 +1604,9 @@ 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->whichflag == 0) {
if (compute->invoked_array != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs is not current",ivar);
} else if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
@ -1628,10 +1623,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
} else if (nbracket == 1 && compute->peratom_flag &&
compute->size_peratom_cols == 0) {
if (update->whichflag == 0) {
if (compute->invoked_peratom != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs is not current",ivar);
} else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
@ -1646,10 +1640,9 @@ 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->whichflag == 0) {
if (compute->invoked_peratom != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs is not current",ivar);
} else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
@ -1670,10 +1663,9 @@ 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->whichflag == 0) {
if (compute->invoked_peratom != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs is not current",ivar);
} else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
@ -1695,10 +1687,9 @@ 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->whichflag == 0) {
if (compute->invoked_peratom != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs is not current",ivar);
} else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
@ -4163,10 +4154,9 @@ 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->whichflag == 0) {
if (compute->invoked_vector != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs is not current",ivar);
} else if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
@ -4175,10 +4165,9 @@ 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->whichflag == 0) {
if (compute->invoked_array != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs is not current",ivar);
} else if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
if (update->first_update == 0)
print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}