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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4040 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-04-23 20:00:25 +00:00
parent 612fcd9d94
commit b8f17bcf1d
2 changed files with 76 additions and 8 deletions
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82
src/variable.cpp
View File

@ -40,6 +40,7 @@ using namespace LAMMPS_NS;
enum{INDEX,LOOP,EQUAL,WORLD,UNIVERSE,ULOOP,ATOM};
enum{ARG,OP};
enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY,
EQ,NE,LT,LE,GT,GE,
SQRT,EXP,LN,LOG,SIN,COS,TAN,ASIN,ACOS,ATAN,
CEIL,FLOOR,ROUND,VALUE,ATOMARRAY,TYPEARRAY,INTARRAY};
@ -62,10 +63,12 @@ Variable::Variable(LAMMPS *lmp) : Pointers(lmp)
data = NULL;
precedence[DONE] = 0;
precedence[ADD] = precedence[SUBTRACT] = 1;
precedence[MULTIPLY] = precedence[DIVIDE] = 2;
precedence[CARAT] = 3;
precedence[UNARY] = 4;
precedence[EQ] = precedence[NE] = 1;
precedence[LT] = precedence[LE] = precedence[GT] = precedence[GE] = 2;
precedence[ADD] = precedence[SUBTRACT] = 3;
precedence[MULTIPLY] = precedence[DIVIDE] = 4;
precedence[CARAT] = 5;
precedence[UNARY] = 6;
}
/* ---------------------------------------------------------------------- */
@ -527,6 +530,7 @@ void Variable::copy(int narg, char **from, char **to)
number = 0.0, -5.45, 2.8e-4, ...
thermo keyword = ke, vol, atoms, ...
math operation = (),-x,x+y,x-y,x*y,x/y,x^y,
x==y,x!=y,x<y,x<=y,x>y,x>=y,
sqrt(x),exp(x),ln(x),log(x),
sin(x),cos(x),tan(x),asin(x),acos(x),atan(x)
group function = count(group), mass(group), xcm(group,x), ...
@ -1141,13 +1145,33 @@ double Variable::evaluate(char *str, Tree **tree)
// math operator, including end-of-string
// ----------------
} else if (strchr("+-*/^\0",onechar)) {
} else if (strchr("+-*/^<>=!\0",onechar)) {
if (onechar == '+') op = ADD;
else if (onechar == '-') op = SUBTRACT;
else if (onechar == '*') op = MULTIPLY;
else if (onechar == '/') op = DIVIDE;
else if (onechar == '^') op = CARAT;
else op = DONE;
else if (onechar == '=') {
if (str[i+1] != '=') error->all("Invalid syntax in variable formula");
op = EQ;
i++;
} else if (onechar == '!') {
if (str[i+1] != '=') error->all("Invalid syntax in variable formula");
op = NE;
i++;
} else if (onechar == '<') {
if (str[i+1] != '=') op = LT;
else {
op = LE;
i++;
}
} else if (onechar == '>') {
if (str[i+1] != '=') op = GT;
else {
op = GE;
i++;
}
} else op = DONE;
i++;
if (op == SUBTRACT && expect == ARG) {
@ -1192,8 +1216,27 @@ double Variable::evaluate(char *str, Tree **tree)
} else if (opprevious == CARAT) {
if (value2 == 0.0) error->all("Power by 0 in variable formula");
argstack[nargstack++] = pow(value1,value2);
} else if (opprevious == UNARY)
} else if (opprevious == UNARY) {
argstack[nargstack++] = -value2;
} else if (opprevious == EQ) {
if (value1 == value2) argstack[nargstack++] = 1.0;
else argstack[nargstack++] = 0.0;
} else if (opprevious == NE) {
if (value1 != value2) argstack[nargstack++] = 1.0;
else argstack[nargstack++] = 0.0;
} else if (opprevious == LT) {
if (value1 < value2) argstack[nargstack++] = 1.0;
else argstack[nargstack++] = 0.0;
} else if (opprevious == LE) {
if (value1 <= value2) argstack[nargstack++] = 1.0;
else argstack[nargstack++] = 0.0;
} else if (opprevious == GT) {
if (value1 > value2) argstack[nargstack++] = 1.0;
else argstack[nargstack++] = 0.0;
} else if (opprevious == GE) {
if (value1 >= value2) argstack[nargstack++] = 1.0;
else argstack[nargstack++] = 0.0;
}
}
}
@ -1256,6 +1299,31 @@ double Variable::eval_tree(Tree *tree, int i)
if (tree->type == UNARY)
return -eval_tree(tree->left,i);
if (tree->type == EQ) {
if (eval_tree(tree->left,i) == eval_tree(tree->right,i)) return 1.0;
else return 0.0;
}
if (tree->type == NE) {
if (eval_tree(tree->left,i) != eval_tree(tree->right,i)) return 1.0;
else return 0.0;
}
if (tree->type == LT) {
if (eval_tree(tree->left,i) < eval_tree(tree->right,i)) return 1.0;
else return 0.0;
}
if (tree->type == LE) {
if (eval_tree(tree->left,i) <= eval_tree(tree->right,i)) return 1.0;
else return 0.0;
}
if (tree->type == GT) {
if (eval_tree(tree->left,i) > eval_tree(tree->right,i)) return 1.0;
else return 0.0;
}
if (tree->type == GE) {
if (eval_tree(tree->left,i) >= eval_tree(tree->right,i)) return 1.0;
else return 0.0;
}
if (tree->type == SQRT) {
double arg = eval_tree(tree->left,i);
if (arg < 0.0) error->all("Sqrt of negative in variable formula");

2
src/variable.h
View File

@ -42,7 +42,7 @@ class Variable : protected Pointers {
int *num; // # of values for each variable
int *index; // next available value for each variable
char ***data; // str value of each variable's values
int precedence[7]; // precedence level of math operators
int precedence[13]; // precedence level of math operators
struct Tree { // parse tree for atom-style variables
double value;