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修复bug, 增加功能

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This commit is contained in:
陈浩南
2023-09-27 19:24:41 +08:00
parent e042ae4c15
commit d157a45201
6 changed files with 121 additions and 72 deletions
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67
include/ufo/ufo.impl.hpp
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@@ -7,10 +7,10 @@ inline Input::Input(std::string filename)
{
// read main input file
{
auto node = YAML::LoadFile(filename);
for (unsigned i = 0; i < 3; i++)
for (unsigned j = 0; j < 3; j++)
PrimativeCell(i, j) = node["PrimativeCell"][i][j].as<double>();
auto node = YAML::LoadFile(filename);
for (unsigned i = 0; i < 3; i++)
for (unsigned j = 0; j < 3; j++)
PrimativeCell(i, j) = node["PrimativeCell"][i][j].as<double>();
for (unsigned i = 0; i < 3; i++)
SuperCellMultiplier(i) = node["SuperCellMultiplier"][i].as<int>();
@@ -26,28 +26,61 @@ inline Input::Input(std::string filename)
for (unsigned i = 0; i < 3; i++)
PrimativeCellBasisNumber(i) = node["PrimativeCellBasisNumber"][i].as<int>();
AtomPositionInputFile.FileName = node["AtomPositionInputFile"]["FileName"].as<std::string>();
AtomPositionInputFile.Format = node["AtomPositionInputFile"]["Format"].as<std::string>();
auto read_file_config = [filename](YAML::Node source, InputOutputFile_& config)
{
if (auto _ = source["SameAsConfigFile"])
{
auto __ = _.as<bool>();
config.ExtraParameters["SameAsConfigFile"] = __;
if (__)
{
config.FileName = filename;
config.Format = "yaml";
return;
}
}
config.FileName = source["FileName"].as<std::string>();
config.Format = source["Format"].as<std::string>();
if (auto _ = source["RelativeToConfigFile"])
{
auto __ = _.as<bool>();
config.ExtraParameters["RelativeToConfigFile"] = __;
if (__)
config.FileName = std::filesystem::path(filename).parent_path() / config.FileName;
}
};
read_file_config(node["AtomPositionInputFile"], AtomPositionInputFile);
if (!std::set<std::string>{"yaml"}.contains(AtomPositionInputFile.Format))
throw std::runtime_error(fmt::format
("Unknown format: {}, should be \"yaml\".", AtomPositionInputFile.Format));
QPointDataInputFile.FileName = node["QPointDataInputFile"]["FileName"].as<std::string>();
QPointDataInputFile.Format = node["QPointDataInputFile"]["Format"].as<std::string>();
("Unknown AtomPositionInputFile.Format: {}, should be \"yaml\".", AtomPositionInputFile.Format));
read_file_config(node["QPointDataInputFile"], QPointDataInputFile);
if (!std::set<std::string>{"yaml", "hdf5"}.contains(QPointDataInputFile.Format))
throw std::runtime_error(fmt::format
("Unknown format: {}, should be \"yaml\" or \"hdf5\".", QPointDataInputFile.Format));
("Unknown QPointDataInputFile.Format: {}, should be \"yaml\" or \"hdf5\".", QPointDataInputFile.Format));
if (auto value = node["QPointDataOutputFile"])
{
QPointDataOutputFile.resize(value.size());
for (unsigned i = 0; i < value.size(); i++)
{
auto& _ = QPointDataOutputFile.emplace_back();
_.FileName = value[i]["FileName"].as<std::string>();
_.Format = value[i]["Format"].as<std::string>();
if (!std::set<std::string>{"yaml", "yaml-human-readable", "zpp"}.contains(_.Format))
read_file_config(value[i], QPointDataOutputFile[i]);
if
(
QPointDataOutputFile[i].ExtraParameters.contains("SameAsConfigFile")
&& std::any_cast<bool>(QPointDataOutputFile[i].ExtraParameters["SameAsConfigFile"])
)
throw std::runtime_error("QPointDataOutputFile.SameAsConfigFile should not be set.");
if
(
!std::set<std::string>{"yaml", "yaml-human-readable", "zpp"}
.contains(QPointDataOutputFile[i].Format)
)
throw std::runtime_error(fmt::format
("Unknown format: {}, should be \"yaml\", \"yaml-human-readable\" or \"zpp\".", _.Format));
(
"Unknown QPointDataOutputFile[{}].Format: {}, should be \"yaml\", \"yaml-human-readable\" or \"zpp\".",
i, QPointDataOutputFile[i].Format
));
}
}
}
if (AtomPositionInputFile.Format == "yaml")