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

polishing variable doc page and code

Browse Source
This commit is contained in:
Steve Plimpton
2023-05-03 14:06:21 -06:00
parent 8054923941
commit c9cfc952aa
3 changed files with 238 additions and 180 deletions
Download Patch File Download Diff File Expand all files Collapse all files

208
src/variable.cpp
View File

@ -2031,7 +2031,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (math_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar));
else if (group_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar));
else if (special_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar));
else print_var_error(FLERR,fmt::format("Invalid math/group/special function '{}()' "
else if (feature_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar));
else print_var_error(FLERR,fmt::format("Invalid math/group/special/feature function '{}()' "
"in variable formula", word),ivar);
delete[] contents;
@ -3979,11 +3980,12 @@ Region *Variable::region_function(char *id, int ivar)
process a special function in formula
push result onto tree or arg stack
word = special function
contents = str between parentheses with one,two,three args
contents = str between parentheses with one or more 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),slope(x),
gmask(x),rmask(x),grmask(x,y),next(x)
gmask(x),rmask(x),grmask(x,y),next(x),
is_file(x),is_ox(x),extract_setting(x),label2type(x,y)
------------------------------------------------------------------------- */
int Variable::special_function(char *word, char *contents, Tree **tree, Tree **treestack,
@ -3992,20 +3994,60 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
double sx,sxx;
double value,sy,sxy;
// word not a match to any special function
// word is not a match to any special function
if (strcmp(word,"sum") != 0 && strcmp(word,"min") && strcmp(word,"max") != 0 && strcmp(word,"ave") != 0 &&
strcmp(word,"trap") != 0 && strcmp(word,"slope") != 0 && strcmp(word,"gmask") != 0 && strcmp(word,"rmask") != 0 &&
strcmp(word,"grmask") != 0 && strcmp(word,"next") != 0 && strcmp(word,"is_active") != 0 &&
strcmp(word,"is_defined") != 0 && strcmp(word,"is_available") != 0 && strcmp(word,"is_file") != 0 &&
strcmp(word,"grmask") != 0 && strcmp(word,"next") != 0 && strcmp(word,"is_file") != 0 &&
strcmp(word,"is_os") != 0 && strcmp(word,"extract_setting") != 0 && strcmp(word,"label2type") != 0)
return 0;
// process label2type() separately b/c its label arg can have commas in it
if (strcmp(word,"label2type") == 0) {
if (!atom->labelmapflag)
print_var_error(FLERR,"Cannot use label2type() function without a labelmap",ivar);
std::string typestr(args[0]);
std::string kind(args[1]);
int value = -1;
if (kind == "atom") {
value = atom->lmap->find(typestr,Atom::ATOM);
} else if (kind == "bond") {
value = atom->lmap->find(typestr,Atom::BOND);
} else if (kind == "angle") {
value = atom->lmap->find(typestr,Atom::ANGLE);
} else if (kind == "dihedral") {
value = atom->lmap->find(typestr,Atom::DIHEDRAL);
} else if (kind == "improper") {
value = atom->lmap->find(typestr,Atom::IMPROPER);
} else {
print_var_error(FLERR, fmt::format("Invalid kind {} in label2type in variable",kind), ivar);
}
if (value == -1)
print_var_error(FLERR, fmt::format("Invalid {} type label {} in label2type in variable",
kind, typestr), ivar);
// save value in tree or on argstack
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
newtree->first = newtree->second = nullptr;
newtree->nextra = 0;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
return 1;
}
// process other special functions
// parse contents for comma-separated args
// narg = number of args, args = strings between commas
std::string contents_copy(contents); // for label2type
char *args[MAXFUNCARG];
int narg = parse_args(contents,args);
@ -4333,54 +4375,6 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
} else print_var_error(FLERR,"Invalid variable style in special function next",ivar);
} else if (strcmp(word,"is_active") == 0) {
if (narg != 2)
print_var_error(FLERR,"Invalid is_active() function in variable formula",ivar);
Info info(lmp);
value = (info.is_active(args[0],args[1])) ? 1.0 : 0.0;
// save value in tree or on argstack
if (tree) {
auto newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
} else if (strcmp(word,"is_available") == 0) {
if (narg != 2)
print_var_error(FLERR,"Invalid is_available() function in variable formula",ivar);
Info info(lmp);
value = (info.is_available(args[0],args[1])) ? 1.0 : 0.0;
// save value in tree or on argstack
if (tree) {
auto newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
} else if (strcmp(word,"is_defined") == 0) {
if (narg != 2)
print_var_error(FLERR,"Invalid is_defined() function in variable formula",ivar);
Info info(lmp);
value = (info.is_defined(args[0],args[1])) ? 1.0 : 0.0;
// save value in tree or on argstack
if (tree) {
auto newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
} else if (strcmp(word,"is_file") == 0) {
if (narg != 1)
print_var_error(FLERR,"Invalid is_file() function in variable formula",ivar);
@ -4412,7 +4406,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
} else argstack[nargstack++] = value;
} else if (strcmp(word,"extract_setting") == 0) {
if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function syntax in variable formula",ivar);
if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function in variable formula",ivar);
value = lammps_extract_setting(lmp, args[0]);
if (value < 0) {
@ -4428,45 +4422,87 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
newtree->value = value;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
}
} else if (strcmp(word,"label2type") == 0) {
if (!atom->labelmapflag)
print_var_error(FLERR,"Cannot use label2type() function without a labelmap",ivar);
// delete stored args
auto pos = contents_copy.find_first_of(',');
if (pos == std::string::npos)
print_var_error(FLERR, fmt::format("Invalid label2type({}) function in variable formula",
contents_copy), ivar);
std::string typestr = contents_copy.substr(pos+1);
std::string kind = contents_copy.substr(0, pos);
for (int i = 0; i < narg; i++) delete[] args[i];
int value = -1;
if (kind == "atom") {
value = atom->lmap->find(typestr,Atom::ATOM);
} else if (kind == "bond") {
value = atom->lmap->find(typestr,Atom::BOND);
} else if (kind == "angle") {
value = atom->lmap->find(typestr,Atom::ANGLE);
} else if (kind == "dihedral") {
value = atom->lmap->find(typestr,Atom::DIHEDRAL);
} else if (kind == "improper") {
value = atom->lmap->find(typestr,Atom::IMPROPER);
} else {
print_var_error(FLERR, fmt::format("Invalid type kind {} in variable formula",kind), ivar);
}
return 1;
}
if (value == -1)
print_var_error(FLERR, fmt::format("Invalid {} type label {} in variable formula",
kind, typestr), ivar);
/* ----------------------------------------------------------------------
process a feature function in formula
push result onto tree or arg stack
word = special function
contents = str between parentheses with one or more args
return 0 if not a match, 1 if successfully processed
customize by adding a feature function:
is_available(x,y),is_active(x,y),is_defined(x,y),
------------------------------------------------------------------------- */
int Variable::feature_function(char *word, char *contents, Tree **tree, Tree **treestack,
int &ntreestack, double *argstack, int &nargstack, int ivar)
{
double value;
// word is not a match to any feature function
if (strcmp(word,"is_available") && strcmp(word,"is_active") && strcmp(word,"is_defined") != 0)
return 0;
// process feature functions
// parse contents for comma-separated args
// narg = number of args, args = strings between commas
char *args[MAXFUNCARG];
int narg = parse_args(contents,args);
if (strcmp(word,"is_available") == 0) {
if (narg != 2)
print_var_error(FLERR,"Invalid is_available() function in variable formula",ivar);
Info info(lmp);
value = (info.is_available(args[0],args[1])) ? 1.0 : 0.0;
// save value in tree or on argstack
if (tree) {
Tree *newtree = new Tree();
auto newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
} else if (strcmp(word,"is_active") == 0) {
if (narg != 2)
print_var_error(FLERR,"Invalid is_active() function in variable formula",ivar);
Info info(lmp);
value = (info.is_active(args[0],args[1])) ? 1.0 : 0.0;
// save value in tree or on argstack
if (tree) {
auto newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
} else if (strcmp(word,"is_defined") == 0) {
if (narg != 2)
print_var_error(FLERR,"Invalid is_defined() function in variable formula",ivar);
Info info(lmp);
value = (info.is_defined(args[0],args[1])) ? 1.0 : 0.0;
// save value in tree or on argstack
if (tree) {
auto newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
newtree->first = newtree->second = nullptr;
newtree->nextra = 0;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
}