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simplify with STL classes

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This commit is contained in:
Axel Kohlmeyer
2024-05-22 23:46:13 -04:00
parent c1538c2f78
commit 5ffff255ea
2 changed files with 29 additions and 30 deletions
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57
src/variable.cpp
View File

@ -44,6 +44,7 @@
#include <cmath> #include <cmath>
#include <cstring> #include <cstring>
#include <unordered_map> #include <unordered_map>
#include <unordered_set>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using namespace MathConst;
@ -2285,7 +2286,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (math_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,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 (group_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar));
else if (special_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar)); else if (special_function(std::string(word),contents,tree,treestack,ntreestack,argstack,nargstack,ivar));
else if (feature_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar)); 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 '{}()' " else print_var_error(FLERR,fmt::format("Invalid math/group/special/feature function '{}()' "
"in variable formula", word),ivar); "in variable formula", word),ivar);
@ -4267,32 +4268,29 @@ Region *Variable::region_function(char *id, int ivar)
extract_setting(x),label2type(x,y),is_typelabel(x,y) extract_setting(x),label2type(x,y),is_typelabel(x,y)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
int Variable::special_function(char *word, char *contents, Tree **tree, Tree **treestack, int Variable::special_function(const std::string &word, char *contents, Tree **tree, Tree **treestack,
int &ntreestack, double *argstack, int &nargstack, int ivar) int &ntreestack, double *argstack, int &nargstack, int ivar)
{ {
double sx,sxx; double sx,sxx;
double value,sy,sxy; double value,sy,sxy;
// word is not a match to any special function // word is not a match to any special function
std::unordered_set<std::string> functions = {
"sum", "min", "max", "ave", "trap", "slope", "sort", "rsort", "gmask", "rmask", "grmask",
"next", "is_file", "is_os", "extract_setting", "label2type", "is_typelabel" };
if (strcmp(word,"sum") != 0 && strcmp(word,"min") && strcmp(word,"max") != 0 && if (functions.find(word) == functions.end()) return 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_file") != 0 && strcmp(word,"is_os") != 0 &&
strcmp(word,"extract_setting") != 0 && strcmp(word,"label2type") != 0 &&
strcmp(word,"is_typelabel") != 0)
return 0;
// process label2type() separately b/c its label arg can have commas in it // process label2type() separately b/c its label arg can have commas in it
if (strcmp(word,"label2type") == 0 || strcmp(word,"is_typelabel") == 0) { if ((word == "label2type") || (word == "is_typelabel")) {
if (!atom->labelmapflag) if (!atom->labelmapflag)
print_var_error(FLERR,fmt::format("Cannot use {}() function without a labelmap",word),ivar); print_var_error(FLERR,fmt::format("Cannot use {}() function without a labelmap",word),ivar);
std::string contents_copy(contents); std::string contents_copy(contents);
auto pos = contents_copy.find_first_of(','); auto pos = contents_copy.find_first_of(',');
if (pos == std::string::npos) { if (pos == std::string::npos) {
if (strcmp(word,"label2type") == 0) { if (word == "label2type") {
print_var_error(FLERR, fmt::format("Invalid label2type({}) function in variable formula", print_var_error(FLERR, fmt::format("Invalid label2type({}) function in variable formula",
contents_copy), ivar); contents_copy), ivar);
} else { } else {
@ -4319,7 +4317,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
print_var_error(FLERR, fmt::format("Invalid kind {} in {}() in variable", kind, word),ivar); print_var_error(FLERR, fmt::format("Invalid kind {} in {}() in variable", kind, word),ivar);
} }
if (strcmp(word,"label2type") == 0) { if (word == "label2type") {
if (value == -1) if (value == -1)
print_var_error(FLERR, fmt::format("Invalid {} type label {} in label2type() in variable", print_var_error(FLERR, fmt::format("Invalid {} type label {} in label2type() in variable",
kind, typestr), ivar); kind, typestr), ivar);
@ -4348,20 +4346,21 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
// special functions that operate on global vectors // special functions that operate on global vectors
if (strcmp(word,"sum") == 0 || strcmp(word,"min") == 0 || if ((word == "sum") || (word == "min") || (word == "max") || (word == "ave") ||
strcmp(word,"max") == 0 || strcmp(word,"ave") == 0 || (word == "trap") || (word == "slope") || (word == "sort") || (word == "rsort")) {
strcmp(word,"trap") == 0 || strcmp(word,"slope") == 0) {
int method = 0; int method = 0;
if (strcmp(word,"sum") == 0) method = SUM; if (word == "sum") method = SUM;
else if (strcmp(word,"min") == 0) method = XMIN; else if (word == "min") method = XMIN;
else if (strcmp(word,"max") == 0) method = XMAX; else if (word == "max") method = XMAX;
else if (strcmp(word,"ave") == 0) method = AVE; else if (word == "ave") method = AVE;
else if (strcmp(word,"trap") == 0) method = TRAP; else if (word == "trap") method = TRAP;
else if (strcmp(word,"slope") == 0) method = SLOPE; else if (word == "slope") method = SLOPE;
else if (word == "sort") method = SORT;
else if (word == "rsort") method = RSORT;
if (narg != 1) if (narg != 1)
print_var_error(FLERR,"Invalid special function in variable formula",ivar); print_var_error(FLERR,fmt::format("Invalid special function {}() in variable formula", word),ivar);
Compute *compute = nullptr; Compute *compute = nullptr;
Fix *fix = nullptr; Fix *fix = nullptr;
@ -4570,7 +4569,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
// mask special functions // mask special functions
} else if (strcmp(word,"gmask") == 0) { } else if (word == "gmask") {
if (tree == nullptr) if (tree == nullptr)
print_var_error(FLERR,"Gmask function in equal-style variable formula",ivar); print_var_error(FLERR,"Gmask function in equal-style variable formula",ivar);
if (narg != 1) if (narg != 1)
@ -4585,7 +4584,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
newtree->ivalue = group->bitmask[igroup]; newtree->ivalue = group->bitmask[igroup];
treestack[ntreestack++] = newtree; treestack[ntreestack++] = newtree;
} else if (strcmp(word,"rmask") == 0) { } else if (word == "rmask") {
if (tree == nullptr) if (tree == nullptr)
print_var_error(FLERR,"Rmask function in equal-style variable formula",ivar); print_var_error(FLERR,"Rmask function in equal-style variable formula",ivar);
if (narg != 1) if (narg != 1)
@ -4599,7 +4598,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
newtree->region = region; newtree->region = region;
treestack[ntreestack++] = newtree; treestack[ntreestack++] = newtree;
} else if (strcmp(word,"grmask") == 0) { } else if (word == "grmask") {
if (tree == nullptr) if (tree == nullptr)
print_var_error(FLERR,"Grmask function in equal-style variable formula",ivar); print_var_error(FLERR,"Grmask function in equal-style variable formula",ivar);
if (narg != 2) if (narg != 2)
@ -4619,7 +4618,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
// special function for file-style or atomfile-style variables // special function for file-style or atomfile-style variables
} else if (strcmp(word,"next") == 0) { } else if (word == "next") {
if (narg != 1) if (narg != 1)
print_var_error(FLERR,"Invalid special function in variable formula",ivar); print_var_error(FLERR,"Invalid special function in variable formula",ivar);
@ -4670,7 +4669,7 @@ 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 print_var_error(FLERR,"Invalid variable style in special function next",ivar);
} else if (strcmp(word,"is_file") == 0) { } else if (word == "is_file") {
if (narg != 1) if (narg != 1)
print_var_error(FLERR,"Invalid is_file() function in variable formula",ivar); print_var_error(FLERR,"Invalid is_file() function in variable formula",ivar);
@ -4687,7 +4686,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
treestack[ntreestack++] = newtree; treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value; } else argstack[nargstack++] = value;
} else if (strcmp(word,"is_os") == 0) { } else if (word == "is_os") {
if (narg != 1) print_var_error(FLERR,"Invalid is_os() function in variable formula",ivar); if (narg != 1) print_var_error(FLERR,"Invalid is_os() function in variable formula",ivar);
value = utils::strmatch(platform::os_info(), args[0]) ? 1.0 : 0.0; value = utils::strmatch(platform::os_info(), args[0]) ? 1.0 : 0.0;
@ -4700,7 +4699,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
treestack[ntreestack++] = newtree; treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value; } else argstack[nargstack++] = value;
} else if (strcmp(word,"extract_setting") == 0) { } else if (word == "extract_setting") {
if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function 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]); value = lammps_extract_setting(lmp, args[0]);

2
src/variable.h
View File

@ -143,7 +143,7 @@ class Variable : protected Pointers {
int math_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); int math_function(char *, char *, Tree **, Tree **, int &, double *, int &, int);
int group_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); int group_function(char *, char *, Tree **, Tree **, int &, double *, int &, int);
Region *region_function(char *, int); Region *region_function(char *, int);
int special_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); int special_function(const std::string &, char *, Tree **, Tree **, int &, double *, int &, int);
int feature_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); int feature_function(char *, char *, Tree **, Tree **, int &, double *, int &, int);
void peratom2global(int, char *, double *, int, tagint, Tree **, Tree **, int &, double *, int &); void peratom2global(int, char *, double *, int, tagint, Tree **, Tree **, int &, double *, int &);
void custom2global(int *, double *, int, tagint, Tree **, Tree **, int &, double *, int &); void custom2global(int *, double *, int, tagint, Tree **, Tree **, int &, double *, int &);