ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

changed compute section of variable formulas

Browse Source
This commit is contained in:
Steve Plimpton
2023-08-18 09:34:46 -06:00
parent 95e9e6549f
commit 91d826a5d6
1 changed files with 35 additions and 27 deletions
Download Patch File Download Diff File Expand all files Collapse all files

62
src/variable.cpp
View File

@ -1626,6 +1626,22 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (!compute->vector_flag)
print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
if (compute->size_vector == 0)
print_var_error(FLERR,"Variable formula compute vector is zero length",ivar);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before "
"initialization by a run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
auto newtree = new Tree();
newtree->type = VECTORARRAY;
newtree->array = compute->vector;
newtree->nvector = compute->size_vector;
newtree->nstride = 1;
treestack[ntreestack++] = newtree;
// c_ID[i] = vector from global array
@ -1633,6 +1649,24 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (!compute->array_flag)
print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
if (compute->size_array_rows == 0)
print_var_error(FLERR,"Variable formula compute array is zero length",ivar);
if (index1 > compute->size_array_cols)
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before "
"initialization by a run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
auto newtree = new Tree();
newtree->type = VECTORARRAY;
newtree->array = &compute->array[0][index1-1];
newtree->nvector = compute->size_array_rows;
newtree->nstride = compute->size_array_cols;
treestack[ntreestack++] = newtree;
// no other possibilities for vector-style variable, so error
@ -1695,38 +1729,12 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
} else print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
}
if (tree == nullptr)
print_var_error(FLERR,"Compute global vector in equal-style variable formula",ivar);
if (treetype == ATOM)
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 (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before "
"initialization by a run",ivar);
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
auto newtree = new Tree();
newtree->type = VECTORARRAY;
newtree->array = &compute->array[0][index1-1];
newtree->nvector = compute->size_array_rows;
newtree->nstride = compute->size_array_cols;
treestack[ntreestack++] = newtree;
// ----------------
// fix
// ----------------