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changes to imbalance weight factors

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This commit is contained in:
Steve Plimpton
2016-10-05 10:33:39 -06:00
parent 11c2892e54
commit c46be7db62
36 changed files with 241 additions and 302 deletions
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66
src/variable.cpp
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@ -4813,72 +4813,6 @@ double Variable::evaluate_boolean(char *str)
return argstack[0].value;
}
/* ---------------------------------------------------------------------- */
unsigned int Variable::data_mask(int ivar)
{
if (eval_in_progress[ivar]) return EMPTY_MASK;
eval_in_progress[ivar] = 1;
unsigned int datamask = data_mask(data[ivar][0]);
eval_in_progress[ivar] = 0;
return datamask;
}
/* ---------------------------------------------------------------------- */
unsigned int Variable::data_mask(char *str)
{
unsigned int datamask = EMPTY_MASK;
for (unsigned int i = 0; i < strlen(str)-2; i++) {
int istart = i;
while (isalnum(str[i]) || str[i] == '_') i++;
int istop = i-1;
int n = istop - istart + 1;
char *word = new char[n+1];
strncpy(word,&str[istart],n);
word[n] = '\0';
// ----------------
// compute
// ----------------
if ((strncmp(word,"c_",2) == 0) && (i>0) && (!isalnum(str[i-1]))) {
if (domain->box_exist == 0)
error->all(FLERR,
"Variable evaluation before simulation box is defined");
int icompute = modify->find_compute(word+2);
if (icompute < 0)
error->all(FLERR,"Invalid compute ID in variable formula");
datamask &= modify->compute[icompute]->data_mask();
}
if ((strncmp(word,"f_",2) == 0) && (i>0) && (!isalnum(str[i-1]))) {
if (domain->box_exist == 0)
error->all(FLERR,
"Variable evaluation before simulation box is defined");
int ifix = modify->find_fix(word+2);
if (ifix < 0) error->all(FLERR,"Invalid fix ID in variable formula");
datamask &= modify->fix[ifix]->data_mask();
}
if ((strncmp(word,"v_",2) == 0) && (i>0) && (!isalnum(str[i-1]))) {
int ivar = find(word+2);
if (ivar < 0) error->all(FLERR,"Invalid variable name in variable formula");
datamask &= data_mask(ivar);
}
delete [] word;
}
return datamask;
}
/* ----------------------------------------------------------------------
class to read variable values from a file
for flag = SCALARFILE, reads one value per line