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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5264 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-11-18 18:22:03 +00:00
parent 1238f8b68c
commit 7b842d7f45
2 changed files with 46 additions and 15 deletions
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58
src/variable.cpp
View File

@ -1,5 +1,5 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
@ -48,7 +48,7 @@ enum{ARG,OP};
// customize by adding a function
enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY,
EQ,NE,LT,LE,GT,GE,AND,OR,
NOT,EQ,NE,LT,LE,GT,GE,AND,OR,
SQRT,EXP,LN,LOG,SIN,COS,TAN,ASIN,ACOS,ATAN,ATAN2,
RANDOM,NORMAL,CEIL,FLOOR,ROUND,RAMP,STAGGER,LOGFREQ,
VDISPLACE,SWIGGLE,CWIGGLE,GMASK,RMASK,GRMASK,
@ -90,7 +90,7 @@ Variable::Variable(LAMMPS *lmp) : Pointers(lmp)
precedence[ADD] = precedence[SUBTRACT] = 5;
precedence[MULTIPLY] = precedence[DIVIDE] = 6;
precedence[CARAT] = 7;
precedence[UNARY] = 8;
precedence[UNARY] = precedence[NOT] = 8;
PI = 4.0*atan(1.0);
}
@ -1256,9 +1256,10 @@ double Variable::evaluate(char *str, Tree **tree)
op = EQ;
i++;
} else if (onechar == '!') {
if (str[i+1] != '=') error->all("Invalid syntax in variable formula");
op = NE;
i++;
if (str[i+1] == '=') {
op = NE;
i++;
} else op = NOT;
} else if (onechar == '<') {
if (str[i+1] != '=') op = LT;
else {
@ -1287,6 +1288,10 @@ double Variable::evaluate(char *str, Tree **tree)
opstack[nopstack++] = UNARY;
continue;
}
if (op == NOT && expect == ARG) {
opstack[nopstack++] = op;
continue;
}
if (expect == ARG) error->all("Invalid syntax in variable formula");
expect = ARG;
@ -1312,7 +1317,8 @@ double Variable::evaluate(char *str, Tree **tree)
} else {
value2 = argstack[--nargstack];
if (opprevious != UNARY) value1 = argstack[--nargstack];
if (opprevious != UNARY && opprevious != NOT)
value1 = argstack[--nargstack];
if (opprevious == ADD)
argstack[nargstack++] = value1 + value2;
@ -1328,6 +1334,9 @@ double Variable::evaluate(char *str, Tree **tree)
argstack[nargstack++] = pow(value1,value2);
} else if (opprevious == UNARY) {
argstack[nargstack++] = -value2;
} else if (opprevious == NOT) {
if (value2 == 0.0) argstack[nargstack++] = 1.0;
else argstack[nargstack++] = 0.0;
} else if (opprevious == EQ) {
if (value1 == value2) argstack[nargstack++] = 1.0;
else argstack[nargstack++] = 0.0;
@ -1460,6 +1469,15 @@ double Variable::collapse_tree(Tree *tree)
return tree->value;
}
if (tree->type == NOT) {
arg1 = collapse_tree(tree->left);
if (tree->left->type != VALUE) return 0.0;
tree->type = VALUE;
if (arg1 == 0.0) tree->value = 1.0;
else tree->value = 0.0;
return tree->value;
}
if (tree->type == EQ) {
arg1 = collapse_tree(tree->left);
arg2 = collapse_tree(tree->right);
@ -1817,6 +1835,10 @@ double Variable::eval_tree(Tree *tree, int i)
}
if (tree->type == UNARY) return -eval_tree(tree->left,i);
if (tree->type == NOT) {
if (eval_tree(tree->left,i) == 0.0) return 1.0;
else return 0.0;
}
if (tree->type == EQ) {
if (eval_tree(tree->left,i) == eval_tree(tree->right,i)) return 1.0;
else return 0.0;
@ -3157,10 +3179,10 @@ double Variable::evaluate_boolean(char *str)
op = EQ;
i++;
} else if (onechar == '!') {
if (str[i+1] != '=')
error->all("Invalid Boolean syntax in if command");
op = NE;
i++;
if (str[i+1] == '=') {
op = NE;
i++;
} else op = NOT;
} else if (onechar == '<') {
if (str[i+1] != '=') op = LT;
else {
@ -3187,19 +3209,27 @@ double Variable::evaluate_boolean(char *str)
i++;
if (op == NOT && expect == ARG) {
opstack[nopstack++] = op;
continue;
}
if (expect == ARG) error->all("Invalid Boolean syntax in if command");
expect = ARG;
// evaluate stack as deep as possible while respecting precedence
// before pushing current op onto stack
while (nopstack && precedence[opstack[nopstack-1]] >= precedence[op]) {
opprevious = opstack[--nopstack];
value2 = argstack[--nargstack];
value1 = argstack[--nargstack];
if (opprevious != NOT) value1 = argstack[--nargstack];
if (opprevious == EQ) {
if (opprevious == NOT) {
if (value2 == 0.0) argstack[nargstack++] = 1.0;
else argstack[nargstack++] = 0.0;
} else if (opprevious == EQ) {
if (value1 == value2) argstack[nargstack++] = 1.0;
else argstack[nargstack++] = 0.0;
} else if (opprevious == NE) {

3
src/variable.h
View File

@ -49,7 +49,8 @@ class Variable : protected Pointers {
class RanMars *randomequal; // random number generator for equal-style vars
class RanMars *randomatom; // random number generator for atom-style vars
int precedence[15]; // precedence level of math operators
int precedence[16]; // precedence level of math operators
// set length to include OR in enum
struct Tree { // parse tree for atom-style variables
double value;