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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11473 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-02-04 18:56:44 +00:00
parent a67e46d7be
commit df6708567a
1 changed files with 35 additions and 6 deletions
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41
src/variable.cpp
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@ -64,7 +64,7 @@ enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY,
// customize by adding a special function
enum{SUM,XMIN,XMAX,AVE,TRAP,NEXT};
enum{SUM,XMIN,XMAX,AVE,TRAP,SLOPE,NEXT};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
@ -3109,18 +3109,22 @@ 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),gmask(x),rmask(x),grmask(x,y),next(x)
sum(x),min(x),max(x),ave(x),trap(x),slope(x),
gmask(x),rmask(x),grmask(x,y),next(x)
------------------------------------------------------------------------- */
int Variable::special_function(char *word, char *contents, Tree **tree,
Tree **treestack, int &ntreestack,
double *argstack, int &nargstack)
{
double value,xvalue,sx,sy,sxx,sxy;
// 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,"gmask") &&
strcmp(word,"rmask") && strcmp(word,"grmask") && strcmp(word,"next"))
strcmp(word,"ave") && strcmp(word,"trap") && strcmp(word,"slope") &&
strcmp(word,"gmask") && strcmp(word,"rmask") &&
strcmp(word,"grmask") && strcmp(word,"next"))
return 0;
// parse contents for arg1,arg2,arg3 separated by commas
@ -3157,7 +3161,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
if (strcmp(word,"sum") == 0 || strcmp(word,"min") == 0 ||
strcmp(word,"max") == 0 || strcmp(word,"ave") == 0 ||
strcmp(word,"trap") == 0) {
strcmp(word,"trap") == 0 || strcmp(word,"slope") == 0) {
int method;
if (strcmp(word,"sum") == 0) method = SUM;
@ -3165,6 +3169,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
else if (strcmp(word,"max") == 0) method = XMAX;
else if (strcmp(word,"ave") == 0) method = AVE;
else if (strcmp(word,"trap") == 0) method = TRAP;
else if (strcmp(word,"slope") == 0) method = SLOPE;
if (narg != 1)
error->all(FLERR,"Invalid special function in variable formula");
@ -3240,7 +3245,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
} else error->all(FLERR,"Invalid special function in variable formula");
double value = 0.0;
value = 0.0;
if (method == SLOPE) sx = sy = sxx = sxy = 0.0;
if (method == XMIN) value = BIG;
if (method == XMAX) value = -BIG;
@ -3258,6 +3264,14 @@ 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) value += vec[j];
else if (method == SLOPE) {
if (nvec > 1) xvalue = (double) i / (nvec-1);
else xvalue = 0.0;
sx += xvalue;
sy += vec[j];
sxx += xvalue*xvalue;
sxy += xvalue*vec[j];
}
j += nstride;
}
if (method == TRAP) value -= 0.5*vec[0] + 0.5*vec[nvec-1];
@ -3273,6 +3287,14 @@ 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) value += one;
else if (method == SLOPE) {
if (nvec > 1) xvalue = (double) i / (nvec-1);
else xvalue = 0.0;
sx += xvalue;
sy += one;
sxx += xvalue*xvalue;
sxy += xvalue*one;
}
}
if (method == TRAP) {
if (index) value -= 0.5*fix->compute_array(0,index-1) +
@ -3284,6 +3306,13 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
if (method == AVE) value /= nvec;
if (method == SLOPE) {
double numerator = sxy - sx*sy;
double denominator = sxx - sx*sx;
if (denominator != 0.0) value = numerator/denominator / nvec;
else value = BIG;
}
// save value in tree or on argstack
if (tree) {