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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8352 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-06-20 14:29:20 +00:00
parent f55e618e9e
commit c1e0bec7f6
3 changed files with 37 additions and 21 deletions
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36
src/variable.cpp
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@ -871,9 +871,10 @@ double Variable::evaluate(char *str, Tree **tree)
compute->invoked_flag |= INVOKED_PERATOM;
}
peratom2global(1,NULL,&compute->array_atom[0][index2-1],
compute->size_peratom_cols,index1,
tree,treestack,ntreestack,argstack,nargstack);
if (compute->array_atom)
peratom2global(1,NULL,&compute->array_atom[0][index2-1],
compute->size_peratom_cols,index1,
tree,treestack,ntreestack,argstack,nargstack);
// c_ID = vector from per-atom vector
@ -921,7 +922,10 @@ double Variable::evaluate(char *str, Tree **tree)
Tree *newtree = new Tree();
newtree->type = ATOMARRAY;
newtree->array = &compute->array_atom[0][index1-1];
if (compute->array_atom)
newtree->array = &compute->array_atom[0][index1-1];
else
newtree->array = NULL;
newtree->nstride = compute->size_peratom_cols;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
@ -1048,9 +1052,10 @@ double Variable::evaluate(char *str, Tree **tree)
update->ntimestep % fix->peratom_freq)
error->all(FLERR,"Fix in variable not computed at compatible time");
peratom2global(1,NULL,&fix->array_atom[0][index2-1],
fix->size_peratom_cols,index1,
tree,treestack,ntreestack,argstack,nargstack);
if (fix->array_atom)
peratom2global(1,NULL,&fix->array_atom[0][index2-1],
fix->size_peratom_cols,index1,
tree,treestack,ntreestack,argstack,nargstack);
// f_ID = vector from per-atom vector
@ -1086,7 +1091,10 @@ double Variable::evaluate(char *str, Tree **tree)
Tree *newtree = new Tree();
newtree->type = ATOMARRAY;
newtree->array = &fix->array_atom[0][index1-1];
if (fix->array_atom)
newtree->array = &fix->array_atom[0][index1-1];
else
newtree->array = NULL;
newtree->nstride = fix->size_peratom_cols;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
@ -2883,7 +2891,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
"is accessed out-of-range");
if (update->whichflag == 0) {
if (compute->invoked_array != update->ntimestep)
error->all(FLERR,"Compute used in variable between runs is not current");
error->all(FLERR,
"Compute used in variable between runs is not current");
} else if (!(compute->invoked_flag & INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
@ -2910,7 +2919,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
nstride = 1;
} else if (index && fix->array_flag) {
if (index > fix->size_array_cols)
error->all(FLERR,"Variable formula fix array is accessed out-of-range");
error->all(FLERR,
"Variable formula fix array is accessed out-of-range");
if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
error->all(FLERR,"Fix in variable not computed at compatible time");
nvec = fix->size_array_rows;
@ -2925,8 +2935,10 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
if (compute) {
double *vec;
if (index) vec = &compute->array[0][index-1];
else vec = compute->vector;
if (index) {
if (compute->array) vec = &compute->array[0][index-1];
else vec = NULL;
} else vec = compute->vector;
int j = 0;
for (int i = 0; i < nvec; i++) {