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

support trailing brackets for sort() and rsort()

Browse Source
This commit is contained in:
Axel Kohlmeyer
2024-05-23 01:24:41 -04:00
parent e18395cf6e
commit 371ec2036f
3 changed files with 31 additions and 9 deletions
Download Patch File Download Diff File Expand all files Collapse all files

30
src/variable.cpp
View File

@ -2288,7 +2288,7 @@ 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(std::string(word),contents,tree,treestack,ntreestack,argstack,nargstack,ivar));
else if (special_function(std::string(word),contents,tree,treestack,ntreestack,argstack,nargstack,ivar,str,i,ptr));
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);
@ -4271,7 +4271,7 @@ Region *Variable::region_function(char *id, int ivar)
------------------------------------------------------------------------- */
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, char *str, int &istr, char *&ptr)
{
double sx,sxx;
double value,sy,sxy;
@ -4569,12 +4569,12 @@ int Variable::special_function(const std::string &word, char *contents, Tree **t
if (method == SORT) std::sort(unsorted.begin(), unsorted.end(), std::less<double>());
if (method == RSORT) std::sort(unsorted.begin(), unsorted.end(), std::greater<double>());
double *newvec;
memory->create(newvec,nvec,"variable:values");
for (int m = 0; m < nvec; m++)
newvec[m] = unsorted[m];
if (tree) {
double *newvec;
memory->create(newvec,nvec,"variable:values");
for (int m = 0; m < nvec; m++)
newvec[m] = unsorted[m];
auto newtree = new Tree();
newtree->type = VECTORARRAY;
newtree->array = newvec;
@ -4582,8 +4582,22 @@ int Variable::special_function(const std::string &word, char *contents, Tree **t
newtree->nstride = 1;
newtree->selfalloc = 1;
treestack[ntreestack++] = newtree;
} else {
error->all(FLERR, "Cannot use argstack for sorted vector");
// process one pair of trailing brackets
// point istr beyond last bracket
// nbracket = # of bracket pairs
// index = int inside each bracket pair, vector index
if (str[istr] == '[') {
ptr = &str[istr];
int index = int_between_brackets(ptr,1);
if (index > nvec)
print_var_error(FLERR, fmt::format("index {} exceeds vector size of {}\n", index, nvec),ivar);
istr = ptr-str+1;
argstack[nargstack++] = unsorted[index-1];
}
}
} else {

3
src/variable.h
View File

@ -143,7 +143,8 @@ class Variable : protected Pointers {
int math_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);
int special_function(const std::string &, char *, Tree **, Tree **, int &, double *, int &, int);
int special_function(const std::string &, char *, Tree **, Tree **, int &, double *, int &,
int, char *, int &, char *&);
int feature_function(char *, char *, Tree **, Tree **, int &, double *, int &, int);
void peratom2global(int, char *, double *, int, tagint, Tree **, Tree **, int &, double *, int &);
void custom2global(int *, double *, int, tagint, Tree **, Tree **, int &, double *, int &);

7
unittest/commands/test_variables.cpp
View File

@ -340,6 +340,9 @@ TEST_F(VariableTest, Expressions)
command("variable vec4 vector '[1, 5, 2.5, -10, -5, 20, 120, 4, 3, 3]'");
command("variable sort vector sort(v_vec4)");
command("variable rsrt vector rsort(v_vec4)");
command("variable max2 equal sort(v_vec4)[2]");
command("variable rmax equal rsort(v_vec4)[1]");
command("variable xxxl equal rsort(v_vec4)[11]");
command("variable isrt vector sort(v_one)");
variable->set("dummy index 1 2");
END_HIDE_OUTPUT();
@ -372,6 +375,8 @@ TEST_F(VariableTest, Expressions)
ASSERT_DOUBLE_EQ(variable->compute_equal("v_vec3"), 0.5);
EXPECT_THAT(variable->retrieve("sort"), StrEq("[-10,-5,1,2.5,3,3,4,5,20,120]"));
EXPECT_THAT(variable->retrieve("rsrt"), StrEq("[120,20,5,4,3,3,2.5,1,-5,-10]"));
ASSERT_DOUBLE_EQ(variable->compute_equal("v_max2"), -5);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_rmax"), 120);
TEST_FAILURE(".*ERROR: Variable six: Invalid thermo keyword 'XXX' in variable formula.*",
command("print \"${six}\""););
@ -385,6 +390,8 @@ TEST_F(VariableTest, Expressions)
command("print \"${err3}\""););
TEST_FAILURE(".*ERROR: Variable one: Mis-matched special function variable in variable formula.*",
command("print \"${isrt}\""););
TEST_FAILURE(".*ERROR: Variable vec4: index 11 exceeds vector size of 10.*",
command("print \"${xxxl}\""););
}
TEST_F(VariableTest, Functions)