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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5034 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-10-13 15:16:15 +00:00
parent 2fbdda55e0
commit c57a5e2af1
2 changed files with 212 additions and 130 deletions
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109
src/variable.cpp
View File

@ -22,6 +22,7 @@
#include "update.h"
#include "group.h"
#include "domain.h"
#include "region.h"
#include "modify.h"
#include "compute.h"
#include "fix.h"
@ -44,13 +45,13 @@ using namespace LAMMPS_NS;
enum{INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,EQUAL,ATOM};
enum{ARG,OP};
// customize by adding a math function
// customize by adding a function
enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY,
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,
VDISPLACE,SWIGGLE,CWIGGLE,GMASK,RMASK,GRMASK,
VALUE,ATOMARRAY,TYPEARRAY,INTARRAY};
// customize by adding a special function
@ -1377,16 +1378,17 @@ double Variable::evaluate(char *str, Tree **tree)
}
/* ----------------------------------------------------------------------
collapse an atom-style variable parse tree
one-time collapse of an atom-style variable parse tree
tree was created by one-time parsing of formula string via evaulate()
only keep tree nodes that depend on ATOMARRAY, TYPEARRAY, INTARRAY
remainder is converted to single VALUE
this enables optimal eval_tree loop over atoms
customize by adding a math function:
customize by adding a function:
sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan(),
atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),
ramp(x,y),stagger(x,y),logfreq(x,y,z),
vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z)
vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z),
gmask(x),rmask(x),grmask(x,y)
---------------------------------------------------------------------- */
double Variable::collapse_tree(Tree *tree)
@ -1631,7 +1633,7 @@ double Variable::collapse_tree(Tree *tree)
return tree->value;
}
// random() or normal() never become a single collapsed value
// random() or normal() do not become a single collapsed value
if (tree->type == RANDOM) {
double lower = collapse_tree(tree->left);
@ -1763,17 +1765,24 @@ double Variable::collapse_tree(Tree *tree)
return tree->value;
}
// mask functions do not become a single collapsed value
if (tree->type == GMASK) return 0.0;
if (tree->type == RMASK) return 0.0;
if (tree->type == GRMASK) return 0.0;
return 0.0;
}
/* ----------------------------------------------------------------------
evaluate an atom-style variable parse tree for atom I
tree was created by one-time parsing of formula string via evaulate()
customize by adding a math function:
customize by adding a function:
sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan(),
atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),
ramp(x,y),stagger(x,y),logfreq(x,y,z),
vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z)
vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z),
gmask(x),rmask(x),grmask(x,y)
---------------------------------------------------------------------- */
double Variable::eval_tree(Tree *tree, int i)
@ -1801,8 +1810,7 @@ double Variable::eval_tree(Tree *tree, int i)
if (exponent == 0.0) error->one("Power by 0 in variable formula");
return pow(eval_tree(tree->left,i),exponent);
}
if (tree->type == UNARY)
return -eval_tree(tree->left,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;
@ -1980,6 +1988,26 @@ double Variable::eval_tree(Tree *tree, int i)
return arg;
}
if (tree->type == GMASK) {
if (atom->mask[i] & tree->ivalue1) return 1.0;
else return 0.0;
}
if (tree->type == RMASK) {
if (domain->regions[tree->ivalue1]->inside(atom->x[i][0],
atom->x[i][1],
atom->x[i][2])) return 1.0;
else return 0.0;
}
if (tree->type == GRMASK) {
if ((atom->mask[i] & tree->ivalue1) &&
(domain->regions[tree->ivalue2]->inside(atom->x[i][0],
atom->x[i][1],
atom->x[i][2]))) return 1.0;
else return 0.0;
}
return 0.0;
}
@ -2600,7 +2628,7 @@ int Variable::region_function(char *id)
{
int iregion = domain->find_region(id);
if (iregion == -1)
error->all("Invalid region in group function in variable formula");
error->all("Region ID in variable formula does not exist");
return iregion;
}
@ -2611,7 +2639,7 @@ int Variable::region_function(char *id)
contents = str between parentheses with one,two,three args
return 0 if not a match, 1 if successfully processed
customize by adding a special function:
sum(x),min(x),max(x),ave(x),trap(x)
sum(x),min(x),max(x),ave(x),trap(x),gmask(x),rmask(x),grmask(x,y)
------------------------------------------------------------------------- */
int Variable::special_function(char *word, char *contents, Tree **tree,
@ -2621,7 +2649,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
// word not a match to any special function
if (strcmp(word,"sum") && strcmp(word,"min") && strcmp(word,"max") &&
strcmp(word,"ave") && strcmp(word,"trap"))
strcmp(word,"ave") && strcmp(word,"trap") && strcmp(word,"gmask") &&
strcmp(word,"rmask") && strcmp(word,"grmask"))
return 0;
// parse contents for arg1,arg2,arg3 separated by commas
@ -2654,7 +2683,11 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
narg = 3;
} else arg3 = NULL;
// match word to special function
// special functions that operate on global vectors
if (strcmp(word,"sum") == 0 || strcmp(word,"min") == 0 ||
strcmp(word,"max") == 0 || strcmp(word,"ave") == 0 ||
strcmp(word,"trap") == 0) {
int method;
if (strcmp(word,"sum") == 0) method = SUM;
@ -2787,6 +2820,54 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
// mask special functions
} else if (strcmp(word,"gmask") == 0) {
if (tree == NULL)
error->all("Gmask function in equal-style variable formula");
if (narg != 1) error->all("Invalid special function in variable formula");
int igroup = group->find(arg1);
if (igroup == -1)
error->all("Group ID in variable formula does not exist");
Tree *newtree = new Tree();
newtree->type = GMASK;
newtree->ivalue1 = group->bitmask[igroup];
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else if (strcmp(word,"rmask") == 0) {
if (tree == NULL)
error->all("Rmask function in equal-style variable formula");
if (narg != 1) error->all("Invalid special function in variable formula");
int iregion = region_function(arg1);
Tree *newtree = new Tree();
newtree->type = RMASK;
newtree->ivalue1 = iregion;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else if (strcmp(word,"grmask") == 0) {
if (tree == NULL)
error->all("Grmask function in equal-style variable formula");
if (narg != 2) error->all("Invalid special function in variable formula");
int igroup = group->find(arg1);
if (igroup == -1)
error->all("Group ID in variable formula does not exist");
int iregion = region_function(arg2);
Tree *newtree = new Tree();
newtree->type = RMASK;
newtree->ivalue1 = group->bitmask[igroup];
newtree->ivalue2 = iregion;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
}
return 1;
}

1
src/variable.h
View File

@ -54,6 +54,7 @@ class Variable : protected Pointers {
double value;
double *array;
int *iarray;
int ivalue1,ivalue2;
int nstride;
int type;
Tree *left,*middle,*right;