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This commit is contained in:
Axel Kohlmeyer
2023-11-23 16:19:43 -05:00
parent 961cbfbe10
commit dc32efe9be
2 changed files with 9 additions and 9 deletions
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2
src/atom.cpp
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@ -2694,7 +2694,7 @@ int Atom::add_custom(const char *name, int flag, int cols)
dcols = (int *) memory->srealloc(dcols,ndarray*sizeof(int),"atom:dcols"); dcols = (int *) memory->srealloc(dcols,ndarray*sizeof(int),"atom:dcols");
dcols[index] = cols; dcols[index] = cols;
} }
if (index < 0) if (index < 0)
error->all(FLERR,"Invalid call to Atom::add_custom()"); error->all(FLERR,"Invalid call to Atom::add_custom()");
return index; return index;

16
src/variable.cpp
View File

@ -1443,7 +1443,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
// ---------------- // ----------------
// letter: c_ID, c_ID[], c_ID[][], f_ID, f_ID[], f_ID[][], // letter: c_ID, c_ID[], c_ID[][], f_ID, f_ID[], f_ID[][],
// v_name, v_name[], exp(), xcm(,), x, x[], PI, vol, // v_name, v_name[], exp(), xcm(,), x, x[], PI, vol,
// i/d_name, i/d_name[], i/d_name[][], // i/d_name, i/d_name[], i/d_name[][],
// i/d2_name, i/d2_name[], i/d2_name[][] // i/d2_name, i/d2_name[], i/d2_name[][]
// ---------------- // ----------------
@ -2167,7 +2167,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
// custom atom property with no bracket // custom atom property with no bracket
// can only mean use a per-atom vector // can only mean use a per-atom vector
if (nbracket == 0) { if (nbracket == 0) {
if (cols_custom == 0) { if (cols_custom == 0) {
auto newtree = new Tree(); auto newtree = new Tree();
@ -2180,7 +2180,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
newtree->array = atom->dvector[index_custom]; newtree->array = atom->dvector[index_custom];
} }
newtree->nstride = 1; newtree->nstride = 1;
} else if (cols_custom) { } else if (cols_custom) {
print_var_error(FLERR,fmt::format("Invalid custom atom property reference {} in variable formula",word), print_var_error(FLERR,fmt::format("Invalid custom atom property reference {} in variable formula",word),
ivar); ivar);
@ -2189,7 +2189,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
// custom atom property with one bracket // custom atom property with one bracket
// can mean either extract a single value from a per-atom vector // can mean either extract a single value from a per-atom vector
// or use a column from a per-atom array // or use a column from a per-atom array
} else if (nbracket == 1) { } else if (nbracket == 1) {
if (cols_custom == 0) { if (cols_custom == 0) {
@ -2200,7 +2200,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
custom2global(nullptr,atom->dvector[index_custom],1,index1, custom2global(nullptr,atom->dvector[index_custom],1,index1,
tree,treestack,ntreestack,argstack,nargstack); tree,treestack,ntreestack,argstack,nargstack);
} }
} else if (cols_custom) { } else if (cols_custom) {
if (index1 <= 0 || index1 > cols_custom) if (index1 <= 0 || index1 > cols_custom)
print_var_error(FLERR,fmt::format("Invalid custom atom property reference {} in variable formula",word), print_var_error(FLERR,fmt::format("Invalid custom atom property reference {} in variable formula",word),
@ -2224,7 +2224,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (cols_custom == 0) { if (cols_custom == 0) {
print_var_error(FLERR,fmt::format("Invalid custom atom property reference {} in variable formula",word), print_var_error(FLERR,fmt::format("Invalid custom atom property reference {} in variable formula",word),
ivar); ivar);
} else if (cols_custom) { } else if (cols_custom) {
if (index2 <= 0 || index2 > cols_custom) if (index2 <= 0 || index2 > cols_custom)
print_var_error(FLERR,fmt::format("Invalid custom atom property reference {} in variable formula",word), print_var_error(FLERR,fmt::format("Invalid custom atom property reference {} in variable formula",word),
@ -2238,7 +2238,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
} }
} }
} }
// ---------------- // ----------------
// math/group/special/labelmap function or atom value/vector or constant or thermo keyword // math/group/special/labelmap function or atom value/vector or constant or thermo keyword
// ---------------- // ----------------
@ -4837,7 +4837,7 @@ void Variable::peratom2global(int flag, char *word, double *vector, int nstride,
extract a global value from a custom atom property in a formula extract a global value from a custom atom property in a formula
ivector = ptr to integer per-atom property with nstride ivector = ptr to integer per-atom property with nstride
dvector = ptr to floating-point per-atom property with nstride dvector = ptr to floating-point per-atom property with nstride
exactly one if ivector/dvector is non-NULL exactly one if ivector/dvector is non-NULL
id = global ID of atom, converted here to local index via atom map id = global ID of atom, converted here to local index via atom map
push result onto tree or arg stack push result onto tree or arg stack
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */