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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12833 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-12-17 16:07:34 +00:00
parent 4ad3d52152
commit 3337a367c0
4 changed files with 38 additions and 23 deletions
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48
src/variable.cpp
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@ -1024,9 +1024,10 @@ double Variable::evaluate(char *str, Tree **tree)
// parse zero or one or two trailing brackets
// point i beyond last bracket
// nbracket = # of bracket pairs
// index1,index2 = int inside each bracket pair
// index1,index2 = int inside each bracket pair, possibly an atom ID
int nbracket,index1,index2;
int nbracket;
tagint index1,index2;
if (str[i] != '[') nbracket = 0;
else {
nbracket = 1;
@ -1243,9 +1244,10 @@ double Variable::evaluate(char *str, Tree **tree)
// parse zero or one or two trailing brackets
// point i beyond last bracket
// nbracket = # of bracket pairs
// index1,index2 = int inside each bracket pair
// index1,index2 = int inside each bracket pair, possibly an atom ID
int nbracket,index1,index2;
int nbracket;
tagint index1,index2;
if (str[i] != '[') nbracket = 0;
else {
nbracket = 1;
@ -1420,9 +1422,10 @@ double Variable::evaluate(char *str, Tree **tree)
// parse zero or one trailing brackets
// point i beyond last bracket
// nbracket = # of bracket pairs
// index = int inside bracket
// index = int inside bracket, possibly an atom ID
int nbracket,index;
int nbracket;
tagint index;
if (str[i] != '[') nbracket = 0;
else {
nbracket = 1;
@ -1535,7 +1538,7 @@ double Variable::evaluate(char *str, Tree **tree)
"Variable evaluation before simulation box is defined");
ptr = &str[i];
int id = int_between_brackets(ptr,1);
tagint id = int_between_brackets(ptr,1);
i = ptr-str+1;
peratom2global(0,word,NULL,0,id,
@ -2597,6 +2600,7 @@ int Variable::find_matching_paren(char *str, int i,char *&contents)
/* ----------------------------------------------------------------------
find int between brackets and return it
return a tagint, since value can be an atom ID
ptr initially points to left bracket
return it pointing to right bracket
error if no right bracket or brackets are empty or index = 0
@ -2604,9 +2608,10 @@ int Variable::find_matching_paren(char *str, int i,char *&contents)
if varallow = 1: also allow for v_name, where name is variable name
------------------------------------------------------------------------- */
int Variable::int_between_brackets(char *&ptr, int varallow)
tagint Variable::int_between_brackets(char *&ptr, int varallow)
{
int varflag,index;
int varflag;
tagint index;
char *start = ++ptr;
@ -2633,7 +2638,7 @@ int Variable::int_between_brackets(char *&ptr, int varallow)
*ptr = '\0';
// evaluate index as variable or as simple integer via atoi()
// evaluate index as floating point variable or as tagint via ATOTAGINT()
if (varflag) {
char *id = start+2;
@ -2646,11 +2651,9 @@ int Variable::int_between_brackets(char *&ptr, int varallow)
char *var = retrieve(id);
if (var == NULL)
error->all(FLERR,"Invalid variable evaluation in variable formula");
index = static_cast<int> (atof(var));
index = static_cast<tagint> (atof(var));
} else {
index = atoi(start);
}
} else index = ATOTAGINT(start);
*ptr = ']';
@ -3332,7 +3335,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
ptr1 = strchr(args[0],'[');
if (ptr1) {
ptr2 = ptr1;
index = int_between_brackets(ptr2,0);
index = (int) int_between_brackets(ptr2,0);
*ptr1 = '\0';
} else index = 0;
@ -3371,7 +3374,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
ptr1 = strchr(args[0],'[');
if (ptr1) {
ptr2 = ptr1;
index = int_between_brackets(ptr2,0);
index = (int) int_between_brackets(ptr2,0);
*ptr1 = '\0';
} else index = 0;
@ -3594,21 +3597,30 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
extract a global value from a per-atom quantity in a formula
flag = 0 -> word is an atom vector
flag = 1 -> vector is a per-atom compute or fix quantity with nstride
id = positive global ID of atom, converted to local index
id = global ID of atom, converted to local index
push result onto tree or arg stack
customize by adding an atom vector:
id,mass,type,mol,x,y,z,vx,vy,vz,fx,fy,fz,q
------------------------------------------------------------------------- */
void Variable::peratom2global(int flag, char *word,
double *vector, int nstride, int id,
double *vector, int nstride, tagint id,
Tree **tree, Tree **treestack, int &ntreestack,
double *argstack, int &nargstack)
{
// error check for ID larger than any atom
// int_between_brackets() already checked for ID <= 0
if (atom->map_style == 0)
error->all(FLERR,
"Indexed per-atom vector in variable formula without atom map");
if (id > atom->map_tag_max)
error->all(FLERR,"Variable atom ID is too large");
// if ID does not exist, index will be -1 for all procs,
// and mine will be set to 0.0
int index = atom->map(id);
double mine;