forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4437 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
8e1612f288
commit
632eddc43a
315
src/variable.cpp
315
src/variable.cpp
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@ -42,7 +42,7 @@ enum{ARG,OP};
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enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY,
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EQ,NE,LT,LE,GT,GE,AND,OR,
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SQRT,EXP,LN,LOG,SIN,COS,TAN,ASIN,ACOS,ATAN,
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CEIL,FLOOR,ROUND,VALUE,ATOMARRAY,TYPEARRAY,INTARRAY};
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CEIL,FLOOR,ROUND,RAMP,VALUE,ATOMARRAY,TYPEARRAY,INTARRAY};
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#define INVOKED_SCALAR 1
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#define INVOKED_VECTOR 2
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@ -1309,7 +1309,7 @@ double Variable::evaluate(char *str, Tree **tree)
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process an evaulation tree
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customize by adding a math function:
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sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan()
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ceil(),floor(),round()
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ceil(),floor(),round(),ramp()
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---------------------------------------------------------------------- */
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double Variable::eval_tree(Tree *tree, int i)
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@ -1420,6 +1420,16 @@ double Variable::eval_tree(Tree *tree, int i)
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if (tree->type == ROUND)
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return MYROUND(eval_tree(tree->left,i));
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if (tree->type == RAMP) {
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if (update->whichflag == 0)
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error->all("Cannot use ramp in variable formula between runs");
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double arg1 = eval_tree(tree->left,i);
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double arg2 = eval_tree(tree->right,i);
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double delta = update->ntimestep - update->beginstep;
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delta /= update->endstep - update->beginstep;
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return arg1 + delta*(arg2-arg1);
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}
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return 0.0;
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}
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@ -1496,11 +1506,11 @@ int Variable::int_between_brackets(char *&ptr)
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process a math function in formula
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push result onto tree or arg stack
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word = math function
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contents = str bewteen parentheses
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contents = str between parentheses with one,two,three args
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return 0 if not a match, 1 if successfully processed
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customize by adding a math function in 2 places:
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sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan()
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ceil(),floor(),round()
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ceil(),floor(),round(),ramp()
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------------------------------------------------------------------------- */
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int Variable::math_function(char *word, char *contents, Tree **tree,
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@ -1514,105 +1524,10 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
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strcmp(word,"sin") && strcmp(word,"cos") &&
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strcmp(word,"tan") && strcmp(word,"asin") &&
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strcmp(word,"acos") && strcmp(word,"atan") &&
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strcmp(word,"ceil") && strcmp(word,"floor") && strcmp(word,"round"))
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strcmp(word,"ceil") && strcmp(word,"floor") &&
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strcmp(word,"round") && strcmp(word,"ramp"))
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return 0;
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Tree *newtree;
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double value;
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if (tree) {
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newtree = new Tree();
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Tree *argtree;
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double tmp = evaluate(contents,&argtree);
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newtree->left = argtree;
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newtree->right = NULL;
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treestack[ntreestack++] = newtree;
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} else value = evaluate(contents,NULL);
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if (strcmp(word,"sqrt") == 0) {
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if (tree) newtree->type = SQRT;
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else {
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if (value < 0.0) error->all("Sqrt of negative in variable formula");
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argstack[nargstack++] = sqrt(value);
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}
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} else if (strcmp(word,"exp") == 0) {
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if (tree) newtree->type = EXP;
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else argstack[nargstack++] = exp(value);
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} else if (strcmp(word,"ln") == 0) {
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if (tree) newtree->type = LN;
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else {
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if (value <= 0.0) error->all("Log of zero/negative in variable formula");
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argstack[nargstack++] = log(value);
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}
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} else if (strcmp(word,"log") == 0) {
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if (tree) newtree->type = LOG;
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else {
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if (value <= 0.0) error->all("Log of zero/negative in variable formula");
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argstack[nargstack++] = log10(value);
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}
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} else if (strcmp(word,"sin") == 0) {
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if (tree) newtree->type = SIN;
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else argstack[nargstack++] = sin(value);
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} else if (strcmp(word,"cos") == 0) {
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if (tree) newtree->type = COS;
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else argstack[nargstack++] = cos(value);
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} else if (strcmp(word,"tan") == 0) {
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if (tree) newtree->type = TAN;
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else argstack[nargstack++] = tan(value);
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} else if (strcmp(word,"asin") == 0) {
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if (tree) newtree->type = ASIN;
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else {
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if (value < -1.0 || value > 1.0)
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error->all("Arcsin of invalid value in variable formula");
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argstack[nargstack++] = asin(value);
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}
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} else if (strcmp(word,"acos") == 0) {
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if (tree) newtree->type = ACOS;
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else {
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if (value < -1.0 || value > 1.0)
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error->all("Arccos of invalid value in variable formula");
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argstack[nargstack++] = acos(value);
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}
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} else if (strcmp(word,"atan") == 0) {
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if (tree) newtree->type = ATAN;
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else argstack[nargstack++] = atan(value);
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} else if (strcmp(word,"ceil") == 0) {
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if (tree) newtree->type = CEIL;
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else argstack[nargstack++] = ceil(value);
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} else if (strcmp(word,"floor") == 0) {
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if (tree) newtree->type = FLOOR;
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else argstack[nargstack++] = floor(value);
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} else if (strcmp(word,"round") == 0) {
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if (tree) newtree->type = ROUND;
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else argstack[nargstack++] = MYROUND(value);
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}
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return 1;
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}
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/* ----------------------------------------------------------------------
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process a group function in formula with optional region arg
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push result onto tree or arg stack
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word = group function
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contents = str bewteen parentheses with one,two,three args
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return 0 if not a match, 1 if successfully processed
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customize by adding a group function with optional region arg:
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count(group),mass(group),charge(group),
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xcm(group,dim),vcm(group,dim),fcm(group,dim),
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bound(group,xmin),gyration(group),ke(group),angmom(group),
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inertia(group,dim),omega(group,dim)
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------------------------------------------------------------------------- */
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int Variable::group_function(char *word, char *contents, Tree **tree,
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Tree **treestack, int &ntreestack,
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double *argstack, int &nargstack)
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{
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// parse contents for arg1,arg2,arg3 separated by commas
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// ptr1,ptr2 = location of 1st and 2nd comma, NULL if none
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@ -1643,22 +1558,185 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
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narg = 3;
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} else arg3 = NULL;
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// evaluate args
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Tree *newtree;
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double tmp,value1,value2;
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if (tree) {
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newtree = new Tree();
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Tree *argtree;
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if (narg == 1) {
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tmp = evaluate(arg1,&argtree);
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newtree->left = argtree;
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newtree->right = NULL;
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} else if (narg == 2) {
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tmp = evaluate(arg1,&argtree);
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newtree->left = argtree;
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tmp = evaluate(arg2,&argtree);
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newtree->right = argtree;
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}
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treestack[ntreestack++] = newtree;
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} else {
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if (narg == 1)
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value1 = evaluate(arg1,NULL);
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else if (narg == 2) {
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value1 = evaluate(arg1,NULL);
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value2 = evaluate(arg2,NULL);
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}
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}
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if (strcmp(word,"sqrt") == 0) {
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if (tree) newtree->type = SQRT;
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else {
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if (value1 < 0.0)
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error->all("Sqrt of negative value in variable formula");
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argstack[nargstack++] = sqrt(value1);
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}
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} else if (strcmp(word,"exp") == 0) {
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if (tree) newtree->type = EXP;
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else argstack[nargstack++] = exp(value1);
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} else if (strcmp(word,"ln") == 0) {
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if (tree) newtree->type = LN;
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else {
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if (value1 <= 0.0)
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error->all("Log of zero/negative value in variable formula");
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argstack[nargstack++] = log(value1);
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}
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} else if (strcmp(word,"log") == 0) {
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if (tree) newtree->type = LOG;
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else {
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if (value1 <= 0.0)
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error->all("Log of zero/negative value in variable formula");
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argstack[nargstack++] = log10(value1);
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}
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} else if (strcmp(word,"sin") == 0) {
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if (tree) newtree->type = SIN;
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else argstack[nargstack++] = sin(value1);
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} else if (strcmp(word,"cos") == 0) {
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if (tree) newtree->type = COS;
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else argstack[nargstack++] = cos(value1);
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} else if (strcmp(word,"tan") == 0) {
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if (tree) newtree->type = TAN;
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else argstack[nargstack++] = tan(value1);
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} else if (strcmp(word,"asin") == 0) {
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if (tree) newtree->type = ASIN;
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else {
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if (value1 < -1.0 || value1 > 1.0)
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error->all("Arcsin of invalid value in variable formula");
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argstack[nargstack++] = asin(value1);
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}
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} else if (strcmp(word,"acos") == 0) {
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if (tree) newtree->type = ACOS;
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else {
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if (value1 < -1.0 || value1 > 1.0)
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error->all("Arccos of invalid value in variable formula");
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argstack[nargstack++] = acos(value1);
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}
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} else if (strcmp(word,"atan") == 0) {
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if (tree) newtree->type = ATAN;
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else argstack[nargstack++] = atan(value1);
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} else if (strcmp(word,"ceil") == 0) {
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if (tree) newtree->type = CEIL;
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else argstack[nargstack++] = ceil(value1);
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} else if (strcmp(word,"floor") == 0) {
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if (tree) newtree->type = FLOOR;
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else argstack[nargstack++] = floor(value1);
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} else if (strcmp(word,"round") == 0) {
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if (tree) newtree->type = ROUND;
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else argstack[nargstack++] = MYROUND(value1);
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} else if (strcmp(word,"ramp") == 0) {
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if (update->whichflag == 0)
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error->all("Cannot use ramp in variable formula between runs");
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if (tree) newtree->type = RAMP;
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else {
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double delta = update->ntimestep - update->beginstep;
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delta /= update->endstep - update->beginstep;
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argstack[nargstack++] = value1 + delta*(value2-value1);
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}
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}
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delete [] arg1;
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delete [] arg2;
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delete [] arg3;
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return 1;
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}
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/* ----------------------------------------------------------------------
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process a group function in formula with optional region arg
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push result onto tree or arg stack
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word = group function
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contents = str between parentheses with one,two,three args
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return 0 if not a match, 1 if successfully processed
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customize by adding a group function in 2 places with optional region arg:
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count(group),mass(group),charge(group),
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xcm(group,dim),vcm(group,dim),fcm(group,dim),
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bound(group,xmin),gyration(group),ke(group),angmom(group),
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inertia(group,dim),omega(group,dim)
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------------------------------------------------------------------------- */
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int Variable::group_function(char *word, char *contents, Tree **tree,
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Tree **treestack, int &ntreestack,
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double *argstack, int &nargstack)
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{
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// word not a match to any group function
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if (strcmp(word,"count") && strcmp(word,"mass") &&
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strcmp(word,"charge") && strcmp(word,"xcm") &&
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strcmp(word,"vcm") && strcmp(word,"fcm") &&
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strcmp(word,"bound") && strcmp(word,"gyration") &&
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strcmp(word,"ke") && strcmp(word,"angmom") &&
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strcmp(word,"inertia") && strcmp(word,"omega"))
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return 0;
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// parse contents for arg1,arg2,arg3 separated by commas
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// ptr1,ptr2 = location of 1st and 2nd comma, NULL if none
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char *arg1,*arg2,*arg3;
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char *ptr1,*ptr2;
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ptr1 = strchr(contents,',');
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if (ptr1) {
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*ptr1 = '\0';
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ptr2 = strchr(ptr1+1,',');
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if (ptr2) *ptr2 = '\0';
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} else ptr2 = NULL;
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int n = strlen(contents) + 1;
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arg1 = new char[n];
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strcpy(arg1,contents);
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int narg = 1;
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if (ptr1) {
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n = strlen(ptr1+1) + 1;
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arg2 = new char[n];
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strcpy(arg2,ptr1+1);
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narg = 2;
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} else arg2 = NULL;
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if (ptr2) {
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n = strlen(ptr2+1) + 1;
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arg3 = new char[n];
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strcpy(arg3,ptr2+1);
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narg = 3;
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} else arg3 = NULL;
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// group to operate on
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int igroup = group->find(arg1);
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if (igroup == -1)
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error->all("Group ID in variable formula does not exist");
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Tree *newtree;
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double value;
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if (tree) {
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newtree = new Tree();
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newtree->type = VALUE;
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newtree->left = newtree->right = NULL;
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treestack[ntreestack++] = newtree;
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}
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// match word to group function
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double value;
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if (strcmp(word,"count") == 0) {
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if (narg == 1) value = group->count(igroup);
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else if (narg == 2) value = group->count(igroup,region_function(arg2));
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@ -1808,14 +1886,21 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
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else if (strcmp(arg2,"y") == 0) value = omega[1];
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else if (strcmp(arg2,"z") == 0) value = omega[2];
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else error->all("Invalid group function in variable formula");
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} else return 0;
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}
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delete [] arg1;
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delete [] arg2;
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delete [] arg3;
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if (tree) newtree->value= value;
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else argstack[nargstack++] = value;
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// save value in tree or on argstack
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if (tree) {
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Tree *newtree = new Tree();
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newtree->type = VALUE;
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newtree->value = value;
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newtree->left = newtree->right = NULL;
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treestack[ntreestack++] = newtree;
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} else argstack[nargstack++] = value;
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return 1;
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}
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