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2026PKUCourseHW5:replace atoi/atof with safe parsing helper #7142

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2026PKUCourseHW5:replace atoi/atof with safe parsing helper #7142

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e539a53
No.2:replace atoi/atof with safe parsing helper
Mar 26, 2026
0ede783
Update source/source_cell/read_pp_upf201.cpp
xiaoxuPekingUniversity Mar 27, 2026
39c4f54
Update source/source_cell/read_pp_upf201.cpp
xiaoxuPekingUniversity Mar 27, 2026
75ee501
Refine parse error handling in read_pp_upf201
xiaoxuPekingUniversity Mar 27, 2026
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Binary file added source/source_cell/.read_pp_upf201.cpp.swp
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59 changes: 49 additions & 10 deletions source/source_cell/read_pp_upf201.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -195,6 +195,45 @@ void Pseudopot_upf::getnameval(std::ifstream& ifs, int& n, std::string* name, st
return;
}

namespace//辅助函数用于后续类型替换
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{
int parse_int(const std::string& s)
{
try
{
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Copilot AI Mar 26, 2026

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PR description says atoi/atof are replaced in read_pp_upf201.cpp, but this file still contains multiple remaining atoi/atof uses (e.g., in read_pseudo_upf201_mesh, PP_NONLOCAL, PP_PSWFC, and SO parsing). Either update the description to reflect the narrower scope (header-only), or complete the replacement consistently across the file.

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size_t pos = 0;
int value = std::stoi(s, &pos);
if (pos != s.size())
{
throw std::runtime_error("extra characters");
}
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Copilot AI Mar 26, 2026

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These helpers use std::runtime_error, but this translation unit only includes read_pp.h and does not explicitly include <stdexcept>. Please add the proper standard header in this .cpp to avoid relying on transitive includes.

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return value;
}
catch (...)
{
throw std::runtime_error("Invalid integer value: " + s);
}
}

double parse_double(const std::string& s)
{
try
{
size_t pos = 0;
double value = std::stod(s, &pos);
if (pos != s.size())
{
throw std::runtime_error("extra characters");
}
return value;
}
catch (...)
{
throw std::runtime_error("Invalid floating-point value: " + s);
}
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Copilot AI Mar 26, 2026

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Catching ... here will also intercept unrelated exceptions (e.g., std::bad_alloc) and lose the original diagnostic. Prefer catching std::invalid_argument and std::out_of_range from std::stoi/std::stod and report those via the project’s error mechanism so the failure reason is preserved.

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}
}

void Pseudopot_upf::read_pseudo_upf201_header(std::ifstream& ifs, Atom_pseudo& pp)
{
if (!ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_HEADER"))
Expand Down Expand Up @@ -303,35 +342,35 @@ void Pseudopot_upf::read_pseudo_upf201_header(std::ifstream& ifs, Atom_pseudo& p
}
else if (name[ip] == "z_valence")
{
pp.zv = std::stod(val[ip]);
pp.zv = parse_double(val[ip]);
}
else if (name[ip] == "total_psenergy")
{
pp.etotps = atof(val[ip].c_str());
pp.etotps = parse_double(val[ip]);
}
else if (name[ip] == "wfc_cutoff")
{
pp.ecutwfc = atof(val[ip].c_str());
pp.ecutwfc = parse_double(val[ip]);
}
else if (name[ip] == "rho_cutoff")
{
pp.ecutrho = atof(val[ip].c_str());
pp.ecutrho = parse_double(val[ip]);
}
else if (name[ip] == "l_max")
{
pp.lmax = atoi(val[ip].c_str());
pp.lmax = parse_int(val[ip]);
}
else if (name[ip] == "l_max_rho")
{
this->lmax_rho = atoi(val[ip].c_str());
this->lmax_rho = parse_int(val[ip]);
}
else if (name[ip] == "l_local")
{
this->lloc = atoi(val[ip].c_str());
this->lloc = parse_int(val[ip]);
}
else if (name[ip] == "mesh_size")
{
pp.mesh = atoi(val[ip].c_str());
pp.mesh = parse_int(val[ip]);
this->mesh_changed = false;
if (pp.mesh % 2 == 0)
{
Expand All @@ -341,11 +380,11 @@ void Pseudopot_upf::read_pseudo_upf201_header(std::ifstream& ifs, Atom_pseudo& p
}
else if (name[ip] == "number_of_wfc")
{
pp.nchi = atoi(val[ip].c_str());
pp.nchi = parse_int(val[ip]);
}
else if (name[ip] == "number_of_proj")
{
pp.nbeta = atoi(val[ip].c_str());
pp.nbeta = parse_int(val[ip]);
}
else
{
Expand Down
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