ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

made collapse_tree() method work correctly in Variable class for Python function wrappers, also added support for vector-style variables to use Python function wrappers

Browse Source
This commit is contained in:
Steve Plimpton
2025-05-19 21:42:08 -06:00
parent 8fa4c0974c
commit 2351418c94
2 changed files with 87 additions and 42 deletions
Download Patch File Download Diff File Expand all files Collapse all files

31
src/variable.cpp
View File

@ -1460,7 +1460,7 @@ void Variable::copy(int narg, char **from, char **to)
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), ...
python function wrapper = py_varname(x,y,z,...)
python function wrapper = py_varname(x,y,z,...) (up to MAXFUNCARG)
atom value = x[i], y[i], vx[i], ...
atom vector = x, y, vx, ...
custom atom property = i/d_name, i/d_name[i], i/d2_name[i], i/d2_name[i][j]
@ -2663,7 +2663,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),ternary(x,y,z),
ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z),
logfreq3(x,y,z),stride(x,y,z),stride2(x,y,z,a,b,c),vdisplace(x,y),swiggle(x,y,z),
cwiggle(x,y,z),sign(x),gmask(x),rmask(x),grmask(x,y)
cwiggle(x,y,z),sign(x),py_varname(x,y,z,...),
gmask(x),rmask(x),grmask(x,y)
---------------------------------------------------------------------- */
double Variable::collapse_tree(Tree *tree)
@ -3220,7 +3221,7 @@ double Variable::collapse_tree(Tree *tree)
tree->value = (arg1 >= 0.0) ? 1.0 : -1.0; // sign(arg1);
return tree->value;
}
if (tree->type == PYWRAPPER) {
int narg = tree->argcount;
int *argvars = tree->argvars;
@ -3231,6 +3232,16 @@ double Variable::collapse_tree(Tree *tree)
else arg = collapse_tree(tree->extra[iarg-2]);
internal_set(argvars[iarg],arg);
}
for (int iarg = 0; iarg < narg; iarg++) {
if (iarg == 0) {
if (tree->first->type != VALUE) return 0.0;
} else if (iarg == 1) {
if (tree->second->type != VALUE) return 0.0;
} else {
if (tree->extra[iarg-2]->type != VALUE) return 0.0;
}
}
tree->type = VALUE;
tree->value = compute_equal(tree->pyvar);
return tree->value;
}
@ -3248,12 +3259,14 @@ double Variable::collapse_tree(Tree *tree)
evaluate an atom-style or vector-style variable parse tree
index I = atom I or vector index I
tree was created by one-time parsing of formula string via evaluate()
followed by collapse_tree() operation to streamline tree as much as possible
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(),ternary(x,y,z),
ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z),
logfreq3(x,y,z),stride(x,y,z),stride2(x,y,z,a,b,c),vdisplace(x,y),
swiggle(x,y,z),cwiggle(x,y,z),sign(x),gmask(x),rmask(x),grmask(x,y)
swiggle(x,y,z),cwiggle(x,y,z),sign(x),py_varname(x,y,z,...),
gmask(x),rmask(x),grmask(x,y)
---------------------------------------------------------------------- */
double Variable::eval_tree(Tree *tree, int i)
@ -3749,7 +3762,6 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow)
/* ----------------------------------------------------------------------
process a math function in formula
includes a Python function with syntax py_varname(arg1,arg2,...)
push result onto tree or arg stack
word = math function name
contents = str between parentheses with comma-separated args
@ -3759,8 +3771,7 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow)
atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),ternary(),
ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z),
logfreq3(x,y,z),stride(x,y,z),stride2(x,y,z,a,b,c),vdisplace(x,y),
swiggle(x,y,z),cwiggle(x,y,z),sign(x),
py_varname(arg1,arg2,...) (up to MAXFUNCARG)
swiggle(x,y,z),cwiggle(x,y,z),sign(x),py_varname(x,y,z,...)
------------------------------------------------------------------------- */
int Variable::math_function(char *word, char *contents, Tree **tree, Tree **treestack,
@ -5429,7 +5440,11 @@ void Variable::print_var_error(const std::string &srcfile, const int lineno,
void Variable::print_tree(Tree *tree, int level)
{
printf("TREE %d: %d %g\n",level,tree->type,tree->value);
if (tree->type == VALUE) {
printf("TREE %d: %d %g\n",level,tree->type,tree->value);
return;
}
printf("TREE %d: %d\n",level,tree->type);
if (tree->first) print_tree(tree->first,level+1);
if (tree->second) print_tree(tree->second,level+1);
if (tree->nextra)