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This commit is contained in:
Axel Kohlmeyer
2018-03-16 12:28:13 -04:00
parent fc3de22c17
commit ee862d8bf5
243 changed files with 13704 additions and 13704 deletions
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96
src/variable.cpp
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@ -889,7 +889,7 @@ char *Variable::retrieve(char *name)
sprintf(data[ivar][0],"%.15g",dvalue[ivar]);
str = data[ivar][0];
} else if (style[ivar] == ATOM || style[ivar] == ATOMFILE ||
style[ivar] == VECTOR) return NULL;
style[ivar] == VECTOR) return NULL;
eval_in_progress[ivar] = 0;
@ -1279,11 +1279,11 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
print_var_error(FLERR,"Variable evaluation before "
"simulation box is defined",ivar);
// uppercase used to force access of
// global vector vs global scalar, and global array vs global vector
// uppercase used to force access of
// global vector vs global scalar, and global array vs global vector
int lowercase = 1;
if (word[0] == 'C') lowercase = 0;
int lowercase = 1;
if (word[0] == 'C') lowercase = 0;
int icompute = modify->find_compute(word+2);
if (icompute < 0)
@ -1396,7 +1396,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
} else argstack[nargstack++] = value1;
// c_ID = vector from global vector, lowercase or uppercase
} else if (nbracket == 0 && compute->vector_flag) {
if (tree == NULL)
@ -1428,7 +1428,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
treestack[ntreestack++] = newtree;
// c_ID[i] = vector from global array, lowercase or uppercase
} else if (nbracket == 1 && compute->array_flag) {
if (tree == NULL)
@ -1576,11 +1576,11 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (domain->box_exist == 0)
print_var_error(FLERR,"Variable evaluation before simulation box is defined",ivar);
// uppercase used to force access of
// global vector vs global scalar, and global array vs global vector
// uppercase used to force access of
// global vector vs global scalar, and global array vs global vector
int lowercase = 1;
if (word[0] == 'F') lowercase = 0;
int lowercase = 1;
if (word[0] == 'F') lowercase = 0;
int ifix = modify->find_fix(word+2);
if (ifix < 0) {
@ -1686,11 +1686,11 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (fix->size_vector == 0)
print_var_error(FLERR,"Variable formula fix vector is zero length",ivar);
int nvec = fix->size_vector;
double *vec;
memory->create(vec,nvec,"variable:values");
for (int m = 0; m < nvec; m++)
vec[m] = fix->compute_vector(m);
int nvec = fix->size_vector;
double *vec;
memory->create(vec,nvec,"variable:values");
for (int m = 0; m < nvec; m++)
vec[m] = fix->compute_vector(m);
Tree *newtree = new Tree();
newtree->type = VECTORARRAY;
@ -1917,7 +1917,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
// v_name = vector from vector-style variable
// evaluate the vector-style variable, put result in newtree
} else if (nbracket == 0 && style[ivar] == VECTOR) {
} else if (nbracket == 0 && style[ivar] == VECTOR) {
if (tree == NULL)
print_var_error(FLERR,"Vector-style variable in "
@ -1926,18 +1926,18 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
print_var_error(FLERR,"Vector-style variable in "
"atom-style variable formula",ivar);
double *vec;
int nvec = compute_vector(ivar,&vec);
double *vec;
int nvec = compute_vector(ivar,&vec);
Tree *newtree = new Tree();
newtree->type = VECTORARRAY;
newtree->array = vec;
newtree->nvector = nvec;
newtree->nstride = 1;
newtree->selfalloc = 0;
newtree->first = newtree->second = NULL;
newtree->nextra = 0;
treestack[ntreestack++] = newtree;
Tree *newtree = new Tree();
newtree->type = VECTORARRAY;
newtree->array = vec;
newtree->nvector = nvec;
newtree->nstride = 1;
newtree->selfalloc = 0;
newtree->first = newtree->second = NULL;
newtree->nextra = 0;
treestack[ntreestack++] = newtree;
// v_name[N] = scalar from atom-style variable
// compute the per-atom variable in result
@ -1964,11 +1964,11 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
} else if (nbracket && style[ivar] == VECTOR) {
double *vec;
int nvec = compute_vector(ivar,&vec);
if (index <= 0 || index > nvec)
print_var_error(FLERR,"Invalid index into vector-style variable",ivar);
int m = index; // convert from tagint to int
double *vec;
int nvec = compute_vector(ivar,&vec);
if (index <= 0 || index > nvec)
print_var_error(FLERR,"Invalid index into vector-style variable",ivar);
int m = index; // convert from tagint to int
if (tree) {
Tree *newtree = new Tree();
@ -2661,9 +2661,9 @@ double Variable::collapse_tree(Tree *tree)
double delta = ivalue1*(ivalue3-1.0)/ivalue2;
int count = 0;
while (update->ntimestep >= tree->value) {
tree->value += delta;
count++;
if (count % ivalue2 == 0) delta *= ivalue3;
tree->value += delta;
count++;
if (count % ivalue2 == 0) delta *= ivalue3;
}
}
tree->value = ceil(tree->value);
@ -2697,7 +2697,7 @@ double Variable::collapse_tree(Tree *tree)
int ivalue6 = static_cast<int> (collapse_tree(tree->extra[3]));
if (tree->first->type != VALUE || tree->second->type != VALUE ||
tree->extra[0]->type != VALUE || tree->extra[1]->type != VALUE ||
tree->extra[2]->type != VALUE || tree->extra[3]->type != VALUE)
tree->extra[2]->type != VALUE || tree->extra[3]->type != VALUE)
return 0.0;
tree->type = VALUE;
if (ivalue1 < 0 || ivalue2 < 0 || ivalue3 <= 0 || ivalue1 > ivalue2)
@ -2998,9 +2998,9 @@ double Variable::eval_tree(Tree *tree, int i)
double delta = ivalue1*(ivalue3-1.0)/ivalue2;
int count = 0;
while (update->ntimestep >= arg) {
arg += delta;
count++;
if (count % ivalue2 == 0) delta *= ivalue3;
arg += delta;
count++;
if (count % ivalue2 == 0) delta *= ivalue3;
}
}
arg = ceil(arg);
@ -3534,13 +3534,13 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
if (update->ntimestep < ivalue1) value = ivalue1;
else {
value = ivalue1;
double delta = ivalue1*(ivalue3-1.0)/ivalue2;
int count = 0;
double delta = ivalue1*(ivalue3-1.0)/ivalue2;
int count = 0;
while (update->ntimestep >= value) {
value += delta;
count++;
if (count % ivalue2 == 0) delta *= ivalue3;
}
value += delta;
count++;
if (count % ivalue2 == 0) delta *= ivalue3;
}
}
argstack[nargstack++] = ceil(value);
}
@ -3581,7 +3581,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
if (ivalue4 < 0 || ivalue5 < 0 || ivalue6 <= 0 || ivalue4 > ivalue5)
error->one(FLERR,"Invalid math function in variable formula");
if (ivalue4 < ivalue1 || ivalue5 > ivalue2)
error->one(FLERR,"Invalid math function in variable formula");
error->one(FLERR,"Invalid math function in variable formula");
bigint istep;
if (update->ntimestep < ivalue1) istep = ivalue1;
else if (update->ntimestep < ivalue2) {
@ -4117,7 +4117,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
double one;
double *vec = vecs[ivar].values;
for (int i = 0; i < nvec; i++) {
one = vec[i];
one = vec[i];
if (method == SUM) value += one;
else if (method == XMIN) value = MIN(value,one);
else if (method == XMAX) value = MAX(value,one);