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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9097 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-11-26 15:53:59 +00:00
parent 0a5d5cd8f9
commit 0ef7f58ff1
1 changed files with 22 additions and 6 deletions
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28
src/variable.cpp
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@ -50,7 +50,7 @@ enum{ARG,OP};
enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY,
NOT,EQ,NE,LT,LE,GT,GE,AND,OR,
SQRT,EXP,LN,LOG,SIN,COS,TAN,ASIN,ACOS,ATAN,ATAN2,
SQRT,EXP,LN,LOG,ABS,SIN,COS,TAN,ASIN,ACOS,ATAN,ATAN2,
RANDOM,NORMAL,CEIL,FLOOR,ROUND,RAMP,STAGGER,LOGFREQ,STRIDE,
VDISPLACE,SWIGGLE,CWIGGLE,GMASK,RMASK,GRMASK,
VALUE,ATOMARRAY,TYPEARRAY,INTARRAY};
@ -661,7 +661,7 @@ void Variable::copy(int narg, char **from, char **to)
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,x&&y,x||y,
sqrt(x),exp(x),ln(x),log(x),
sqrt(x),exp(x),ln(x),log(x),abs(x),
sin(x),cos(x),tan(x),asin(x),atan2(y,x),...
group function = count(group), mass(group), xcm(group,x), ...
special function = sum(x),min(x), ...
@ -1481,7 +1481,7 @@ double Variable::evaluate(char *str, Tree **tree)
remainder is converted to single VALUE
this enables optimal eval_tree loop over atoms
customize by adding a function:
sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan(),
sqrt(),exp(),ln(),log(),abs(),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),stride(x,y,z),
vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z),
@ -1679,6 +1679,14 @@ double Variable::collapse_tree(Tree *tree)
return tree->value;
}
if (tree->type == ABS) {
arg1 = collapse_tree(tree->left);
if (tree->left->type != VALUE) return 0.0;
tree->type = VALUE;
tree->value = fabs(arg1);
return tree->value;
}
if (tree->type == SIN) {
arg1 = collapse_tree(tree->left);
if (tree->left->type != VALUE) return 0.0;
@ -2001,6 +2009,8 @@ double Variable::eval_tree(Tree *tree, int i)
error->one(FLERR,"Log of zero/negative value in variable formula");
return log10(arg1);
}
if (tree->type == ABS)
return fabs(eval_tree(tree->left,i));
if (tree->type == SIN)
return sin(eval_tree(tree->left,i));
@ -2243,7 +2253,7 @@ int Variable::int_between_brackets(char *&ptr)
contents = str between parentheses with one,two,three args
return 0 if not a match, 1 if successfully processed
customize by adding a math function:
sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan(),
sqrt(),exp(),ln(),log(),abs(),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),stride(x,y,z),
vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z)
@ -2257,6 +2267,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
if (strcmp(word,"sqrt") && strcmp(word,"exp") &&
strcmp(word,"ln") && strcmp(word,"log") &&
strcmp(word,"abs") &&
strcmp(word,"sin") && strcmp(word,"cos") &&
strcmp(word,"tan") && strcmp(word,"asin") &&
strcmp(word,"acos") && strcmp(word,"atan") &&
@ -2372,6 +2383,11 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
error->all(FLERR,"Log of zero/negative value in variable formula");
argstack[nargstack++] = log10(value1);
}
} else if (strcmp(word,"abs") == 0) {
if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula");
if (tree) newtree->type = ABS;
else argstack[nargstack++] = fabs(value1);
} else if (strcmp(word,"sin") == 0) {
if (narg != 1)
@ -3007,7 +3023,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
else if (method == XMAX) value = MAX(value,vec[j]);
else if (method == AVE) value += vec[j];
else if (method == TRAP) {
if (i > 1 && i < nvec-1) value += vec[j];
if (i > 0 && i < nvec-1) value += vec[j];
else value += 0.5*vec[j];
}
j += nstride;
@ -3024,7 +3040,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
else if (method == XMAX) value = MAX(value,one);
else if (method == AVE) value += one;
else if (method == TRAP) {
if (i > 1 && i < nvec-1) value += one;
if (i > 0 && i < nvec-1) value += one;
else value += 0.5*one;
}
}