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replace Input::readtype() with utils::expand_type()

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This commit is contained in:
Axel Kohlmeyer
2022-09-05 06:16:18 -04:00
parent 75e897b2fe
commit 4f3f2412fb
5 changed files with 60 additions and 105 deletions
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84
src/input.cpp
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@ -710,41 +710,6 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
strcpy(str,str2);
}
/* ----------------------------------------------------------------------
substitute type labels with numeric value
reallocate str to hold expanded version if necessary
return flag if new pointer, caller will need to delete []
if type is a valid numerical string (can include '*'), do not modify
------------------------------------------------------------------------- */
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 0;
if (!atom->labelmapflag) error->all(FLERR,fmt::format("Invalid type {}",str));
int type,max,max2;
char typechar[256];
std::string labelstr = utils::trim(str);
type = atom->lmap->find(labelstr,mode);
if (type == -1) error->all(FLERR,fmt::format("Invalid type {}",str));
sprintf(typechar,"%d",type);
max = n + 1;
max2 = strlen(typechar) + 1;
if (max2 > max) {
str = new char[max2];
strcpy(str,typechar);
return 1;
} else strcpy(str,typechar);
return 0;
}
/* ----------------------------------------------------------------------
return number of triple quotes in line
------------------------------------------------------------------------- */
@ -1363,9 +1328,10 @@ 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");
int newflag = readtype(arg[0],Atom::ANGLE);
char *newarg = utils::expand_type(FLERR, arg[0], Atom::ANGLE, lmp);
if (newarg) arg[0] = newarg;
force->angle->coeff(narg,arg);
if (newflag) delete[] arg[0];
delete[] newarg;
}
/* ---------------------------------------------------------------------- */
@ -1406,9 +1372,10 @@ 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");
int newflag = readtype(arg[0],Atom::BOND);
char *newarg = utils::expand_type(FLERR, arg[0], Atom::BOND, lmp);
if (newarg) arg[0] = newarg;
force->bond->coeff(narg,arg);
if (newflag) delete[] arg[0];
delete[] newarg;
}
/* ---------------------------------------------------------------------- */
@ -1511,9 +1478,10 @@ 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");
int newflag = readtype(arg[0],Atom::DIHEDRAL);
char *newarg = utils::expand_type(FLERR, arg[0], Atom::DIHEDRAL, lmp);
if (newarg) arg[0] = newarg;
force->dihedral->coeff(narg,arg);
if (newflag) delete[] arg[0];
delete[] newarg;
}
/* ---------------------------------------------------------------------- */
@ -1590,9 +1558,10 @@ 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");
int newflag = readtype(arg[0],Atom::IMPROPER);
char *newarg = utils::expand_type(FLERR, arg[0], Atom::IMPROPER, lmp);
if (newarg) arg[0] = newarg;
force->improper->coeff(narg,arg);
if (newflag) delete[] arg[0];
delete[] newarg;
}
/* ---------------------------------------------------------------------- */
@ -1729,14 +1698,12 @@ void Input::package()
} else if (strcmp(arg[0],"kokkos") == 0) {
if (lmp->kokkos == nullptr || lmp->kokkos->kokkos_exists == 0)
error->all(FLERR,
"Package kokkos command without KOKKOS package enabled");
error->all(FLERR, "Package kokkos command without KOKKOS package enabled");
lmp->kokkos->accelerator(narg-1,&arg[1]);
} else if (strcmp(arg[0],"omp") == 0) {
if (!modify->check_package("OMP"))
error->all(FLERR,
"Package omp command without OPENMP package installed");
error->all(FLERR, "Package omp command without OPENMP package installed");
std::string fixcmd = "package_omp all OMP";
for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i];
@ -1744,14 +1711,13 @@ void Input::package()
} else if (strcmp(arg[0],"intel") == 0) {
if (!modify->check_package("INTEL"))
error->all(FLERR,
"Package intel command without INTEL package installed");
error->all(FLERR, "Package intel command without INTEL package installed");
std::string fixcmd = "package_intel all INTEL";
for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i];
modify->add_fix(fixcmd);
} else error->all(FLERR,"Illegal package command");
} else error->all(FLERR,"Unknown package keyword: {}", arg[0]);
}
/* ---------------------------------------------------------------------- */
@ -1766,29 +1732,27 @@ void Input::pair_coeff()
|| (strcmp(arg[1],"*") != 0))))
error->all(FLERR,"Incorrect args for pair coefficients");
int newflag0 = readtype(arg[0],Atom::ATOM);
int newflag1 = readtype(arg[1],Atom::ATOM);
char *newarg0 = utils::expand_type(FLERR, arg[0], Atom::ATOM, lmp);
if (newarg0) arg[0] = newarg0;
char *newarg1 = utils::expand_type(FLERR, arg[1], Atom::ATOM, lmp);
if (newarg1) arg[1] = newarg1;
// if arg[1] < arg[0], and neither contain a wildcard, reorder
int tmpflag,itype,jtype;
char *str;
int itype,jtype;
if (strchr(arg[0],'*') == nullptr && strchr(arg[1],'*') == nullptr) {
itype = utils::numeric(FLERR,arg[0],false,lmp);
jtype = utils::numeric(FLERR,arg[1],false,lmp);
if (jtype < itype) {
str = arg[0];
char *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];
delete[] newarg0;
delete[] newarg1;
}
/* ---------------------------------------------------------------------- */