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pointer and style issues

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This commit is contained in:
jrgissing
2021-01-31 14:59:10 -05:00
parent 2ee6e8f582
commit b92adfaf6f
6 changed files with 58 additions and 44 deletions
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40
src/input.cpp
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@ -662,16 +662,17 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
/* ----------------------------------------------------------------------
substitute type labels with numeric value
reallocate str to hold expanded version if necessary
if type is a valid numerical string (can include *), do not modify
return flag if new pointer, caller will need to delete []
if type is a valid numerical string (can include '*'), do not modify
------------------------------------------------------------------------- */
void Input::readtype(char *&str, int mode)
int Input::readtype(char *&str, int mode)
{
int numflag = 1;
int n = strlen(str);
for (int i = 0; i < n; i++)
if (!isdigit(str[i]) && str[i] != '*') numflag = 0;
if (numflag) return;
if (numflag) return 0;
if (!atom->labelmapflag) error->all(FLERR,fmt::format("Invalid type {}",str));
int type,max,max2;
@ -685,8 +686,13 @@ void Input::readtype(char *&str, int mode)
max = strlen(str) + 1;
max2 = strlen(typechar) + 1;
if (max2 > max) reallocate(str,max,max2);
strcpy(str,typechar);
if (max2 > max) {
str = new char[max2];
strcpy(str,typechar);
return 1;
} else strcpy(str,typechar);
return 0;
}
/* ----------------------------------------------------------------------
@ -1333,8 +1339,9 @@ void Input::angle_coeff()
error->all(FLERR,"Angle_coeff command before angle_style is defined");
if (atom->avec->angles_allow == 0)
error->all(FLERR,"Angle_coeff command when no angles allowed");
readtype(arg[0],atom->ANGLE);
int newflag = readtype(arg[0],Atom::ANGLE);
force->angle->coeff(narg,arg);
if (newflag) delete [] arg[0];
}
/* ---------------------------------------------------------------------- */
@ -1375,8 +1382,9 @@ void Input::bond_coeff()
error->all(FLERR,"Bond_coeff command before bond_style is defined");
if (atom->avec->bonds_allow == 0)
error->all(FLERR,"Bond_coeff command when no bonds allowed");
readtype(arg[0],atom->BOND);
int newflag = readtype(arg[0],Atom::BOND);
force->bond->coeff(narg,arg);
if (newflag) delete [] arg[0];
}
/* ---------------------------------------------------------------------- */
@ -1479,8 +1487,9 @@ void Input::dihedral_coeff()
error->all(FLERR,"Dihedral_coeff command before dihedral_style is defined");
if (atom->avec->dihedrals_allow == 0)
error->all(FLERR,"Dihedral_coeff command when no dihedrals allowed");
readtype(arg[0],atom->DIHEDRAL);
int newflag = readtype(arg[0],Atom::DIHEDRAL);
force->dihedral->coeff(narg,arg);
if (newflag) delete [] arg[0];
}
/* ---------------------------------------------------------------------- */
@ -1557,8 +1566,9 @@ void Input::improper_coeff()
error->all(FLERR,"Improper_coeff command before improper_style is defined");
if (atom->avec->impropers_allow == 0)
error->all(FLERR,"Improper_coeff command when no impropers allowed");
readtype(arg[0],atom->IMPROPER);
int newflag = readtype(arg[0],Atom::IMPROPER);
force->improper->coeff(narg,arg);
if (newflag) delete [] arg[0];
}
/* ---------------------------------------------------------------------- */
@ -1751,13 +1761,12 @@ void Input::pair_coeff()
error->all(FLERR,"Pair_coeff command before simulation box is defined");
if (force->pair == nullptr)
error->all(FLERR,"Pair_coeff command before pair_style is defined");
readtype(arg[0],atom->ATOM);
readtype(arg[1],atom->ATOM);
int newflag0 = readtype(arg[0],Atom::ATOM);
int newflag1 = readtype(arg[1],Atom::ATOM);
// if arg[1] < arg[0], and neither contain a wildcard, reorder
int itype,jtype;
int *ptr;
int tmpflag,itype,jtype;
char *str;
if (strchr(arg[0],'*') == nullptr && strchr(arg[1],'*') == nullptr) {
itype = utils::numeric(FLERR,arg[0],false,lmp);
@ -1766,10 +1775,15 @@ void Input::pair_coeff()
str = arg[0];
arg[0] = arg[1];
arg[1] = str;
tmpflag = newflag0;
newflag0 = newflag1;
newflag1 = tmpflag;
}
}
force->pair->coeff(narg,arg);
if (newflag0) delete [] arg[0];
if (newflag1) delete [] arg[1];
}
/* ---------------------------------------------------------------------- */