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avoid superfluous calls to utils::strdup and improve error messages

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This commit is contained in:
Axel Kohlmeyer
2022-10-22 08:09:23 -04:00
parent a921a6bdc1
commit b37cd14dd1
1 changed files with 14 additions and 23 deletions
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37
src/REACTION/fix_bond_react.cpp
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@ -286,14 +286,13 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
groupbits[rxn] = group->bitmask[groupid];
if (strncmp(arg[iarg],"v_",2) == 0) {
char *str = utils::strdup(&arg[iarg][2]);
const char *str = &arg[iarg][2];
var_id[NEVERY][rxn] = input->variable->find(str);
if (var_id[NEVERY][rxn] < 0)
error->all(FLERR,"Fix bond/react: Variable name does not exist");
error->all(FLERR,"Fix bond/react: Variable name {} does not exist", str);
if (!input->variable->equalstyle(var_id[NEVERY][rxn]))
error->all(FLERR,"Fix bond/react: Variable is not equal-style");
error->all(FLERR,"Fix bond/react: Variable {} is not equal-style", str);
var_flag[NEVERY][rxn] = 1;
delete [] str;
} else {
nevery[rxn] = utils::inumeric(FLERR,arg[iarg],false,lmp);
if (nevery[rxn] <= 0) error->all(FLERR,"Illegal fix bond/react command: "
@ -302,16 +301,15 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
iarg++;
if (strncmp(arg[iarg],"v_",2) == 0) {
char *str = utils::strdup(&arg[iarg][2]);
const char *str = &arg[iarg][2];
var_id[RMIN][rxn] = input->variable->find(str);
if (var_id[RMIN][rxn] < 0)
error->all(FLERR,"Fix bond/react: Variable name does not exist");
error->all(FLERR,"Fix bond/react: Variable name {} does not exist", str);
if (!input->variable->equalstyle(var_id[RMIN][rxn]))
error->all(FLERR,"Fix bond/react: Variable is not equal-style");
error->all(FLERR,"Fix bond/react: Variable {} is not equal-style", str);
double cutoff = input->variable->compute_equal(var_id[RMIN][rxn]);
cutsq[rxn][0] = cutoff*cutoff;
var_flag[RMIN][rxn] = 1;
delete [] str;
} else {
double cutoff = utils::numeric(FLERR,arg[iarg],false,lmp);
if (cutoff < 0.0) error->all(FLERR,"Illegal fix bond/react command: "
@ -321,16 +319,15 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
iarg++;
if (strncmp(arg[iarg],"v_",2) == 0) {
char *str = utils::strdup(&arg[iarg][2]);
const char *str = &arg[iarg][2];
var_id[RMAX][rxn] = input->variable->find(str);
if (var_id[RMAX][rxn] < 0)
error->all(FLERR,"Fix bond/react: Variable name does not exist");
error->all(FLERR,"Fix bond/react: Variable name {} does not exist", str);
if (!input->variable->equalstyle(var_id[RMAX][rxn]))
error->all(FLERR,"Fix bond/react: Variable is not equal-style");
error->all(FLERR,"Fix bond/react: Variable is {} not equal-style", str);
double cutoff = input->variable->compute_equal(var_id[RMAX][rxn]);
cutsq[rxn][1] = cutoff*cutoff;
var_flag[RMAX][rxn] = 1;
delete [] str;
} else {
double cutoff = utils::numeric(FLERR,arg[iarg],false,lmp);
if (cutoff < 0.0) error->all(FLERR,"Illegal fix bond/react command:"
@ -346,7 +343,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
if (reacted_mol[rxn] == -1) error->all(FLERR,"Reacted molecule template ID for "
"fix bond/react does not exist");
//read superimpose file
// read superimpose file
files[rxn] = utils::strdup(arg[iarg]);
iarg++;
@ -356,15 +353,14 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
"'prob' keyword has too few arguments");
// check if probability is a variable
if (strncmp(arg[iarg+1],"v_",2) == 0) {
char *str = utils::strdup(&arg[iarg+1][2]);
const char *str = &arg[iarg+1][2];
var_id[PROB][rxn] = input->variable->find(str);
if (var_id[PROB][rxn] < 0)
error->all(FLERR,"Fix bond/react: Variable name does not exist");
error->all(FLERR,"Fix bond/react: Variable name {} does not exist", str);
if (!input->variable->equalstyle(var_id[PROB][rxn]))
error->all(FLERR,"Fix bond/react: Variable is not equal-style");
error->all(FLERR,"Fix bond/react: Variable {} is not equal-style", str);
fraction[rxn] = input->variable->compute_equal(var_id[PROB][rxn]);
var_flag[PROB][rxn] = 1;
delete [] str;
} else {
// otherwise probability should be a number
fraction[rxn] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
@ -2215,7 +2211,6 @@ double FixBondReact::custom_constraint(const std::string& varstr)
std::size_t pos,pos1,pos2,pos3;
int irxnfunc;
int prev3 = -1;
double val;
std::string argstr,varid,fragid,evlcat;
std::vector<std::string> evlstr;
@ -2252,11 +2247,7 @@ double FixBondReact::custom_constraint(const std::string& varstr)
evlstr.push_back(varstr.substr(prev3+1));
for (auto & evl : evlstr) evlcat += evl;
char *cstr = utils::strdup(evlcat);
val = input->variable->compute_equal(cstr);
delete [] cstr;
return val;
return input->variable->compute_equal(evlcat.c_str());
}
/* ----------------------------------------------------------------------