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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1688 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-03-28 16:22:54 +00:00
parent 38ffa0c103
commit a9e896ee20
1 changed files with 23 additions and 4 deletions
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25
src/variable.cpp
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@ -38,7 +38,7 @@ using namespace LAMMPS_NS;
enum{INDEX,LOOP,EQUAL,WORLD,UNIVERSE,ULOOP,ATOM}; enum{INDEX,LOOP,EQUAL,WORLD,UNIVERSE,ULOOP,ATOM};
enum{ARG,OP}; enum{ARG,OP};
enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY, enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY,
SQRT,EXP,LN,VALUE,ATOMARRAY,TYPEARRAY}; SQRT,EXP,LN,CEIL,FLOOR,ROUND,VALUE,ATOMARRAY,TYPEARRAY};
#define INVOKED_SCALAR 1 // same as in computes #define INVOKED_SCALAR 1 // same as in computes
#define INVOKED_VECTOR 2 #define INVOKED_VECTOR 2
@ -1100,6 +1100,7 @@ double Variable::eval_tree(Tree *tree, int i)
} }
if (tree->type == UNARY) if (tree->type == UNARY)
return -eval_tree(tree->left,i); return -eval_tree(tree->left,i);
if (tree->type == SQRT) { if (tree->type == SQRT) {
double arg = eval_tree(tree->left,i); double arg = eval_tree(tree->left,i);
if (arg < 0.0) error->all("Sqrt of negative in variable formula"); if (arg < 0.0) error->all("Sqrt of negative in variable formula");
@ -1112,6 +1113,12 @@ double Variable::eval_tree(Tree *tree, int i)
if (arg <= 0.0) error->all("Log of zero/negative in variable formula"); if (arg <= 0.0) error->all("Log of zero/negative in variable formula");
return log(arg); return log(arg);
} }
if (tree->type == CEIL)
return ceil(eval_tree(tree->left,i));
if (tree->type == FLOOR)
return floor(eval_tree(tree->left,i));
if (tree->type == ROUND)
return round(eval_tree(tree->left,i));
return 0.0; return 0.0;
} }
@ -1204,7 +1211,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
{ {
// word not a match to any math function // word not a match to any math function
if (strcmp(word,"sqrt") && strcmp(word,"exp") && strcmp(word,"ln")) if (strcmp(word,"sqrt") && strcmp(word,"exp") && strcmp(word,"ln") &&
strcmp(word,"ceil") && strcmp(word,"floor") && strcmp(word,"round"))
return 0; return 0;
Tree *newtree; Tree *newtree;
@ -1236,12 +1244,23 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
if (value <= 0.0) error->all("Log of zero/negative in variable formula"); if (value <= 0.0) error->all("Log of zero/negative in variable formula");
argstack[nargstack++] = log(value); argstack[nargstack++] = log(value);
} }
} else if (strcmp(word,"ceil") == 0) {
if (tree) newtree->type = CEIL;
else argstack[nargstack++] = ceil(value);
} else if (strcmp(word,"floor") == 0) {
if (tree) newtree->type = FLOOR;
else argstack[nargstack++] = floor(value);
} else if (strcmp(word,"round") == 0) {
if (tree) newtree->type = ROUND;
else argstack[nargstack++] = round(value);
} }
return 1; return 1;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
process a group function in formula process a group function in formula
push result onto tree or arg stack push result onto tree or arg stack