统一外部数据的读取

include/ufo/fold.hpp

@@ -11,7 +11,7 @@ namespace ufo
         Eigen::Vector<unsigned, 3> SuperCellMultiplier;
         std::optional<Eigen::Matrix<double, 3, 3>> SuperCellDeformation;
         std::vector<Eigen::Vector3d> Qpoints;
-        std::string OutputFilename;
+        DataFile OutputFile;
 
         InputType(std::string config_file);
       };

include/ufo/plot.hpp

@@ -16,10 +16,8 @@ namespace ufo
           std::pair<unsigned, unsigned> Resolution;
           std::pair<double, double> Range;
           std::optional<std::vector<double>> YTicks;
-          std::string PictureFilename;
+          DataFile PictureFile;
-          
+          std::optional<std::vector<DataFile>> DataFiles;
-          struct DataFileType { std::string Filename, Format; };
-          std::optional<std::vector<DataFileType>> DataFiles;
         };
         std::vector<FigureConfigType> Figures;
 
@@ -28,7 +26,7 @@ namespace ufo
           UnfoldedDataType(std::string filename);
           UnfoldedDataType() = default;
         };
-        std::string UnfoldedDataFilename;
+        DataFile UnfoldedDataFile;
         UnfoldedDataType UnfoldedData;
 
         InputType(std::string config_file);

include/ufo/solver.hpp

@@ -121,6 +121,20 @@ namespace ufo
         protected:
           std::optional<HighFive::File> File_;
       };
+
+      struct DataFile
+      {
+        std::string Filename;
+        std::string Format;
+        std::map<std::string, std::any> ExtraParameters;
+        inline DataFile() = default;
+        DataFile
+        (
+          YAML::Node node, std::set<std::string> supported_format,
+          std::string config_file, bool allow_same_as_config_file = false
+        );
+      };
+
   };
 }
 

include/ufo/unfold.hpp

@@ -32,17 +32,10 @@ namespace ufo
         // 在单胞内取几个平面波的基矢
         Eigen::Vector<unsigned, 3> PrimativeCellBasisNumber;
 
-        struct InputOutputFile
-        {
-          std::string FileName;
-          std::string Format;
-          std::map<std::string, std::any> ExtraParameters;
-        };
-
         // 从哪个文件读入 AtomPosition, 以及这个文件的格式, 格式可选值包括 "yaml"
-        InputOutputFile AtomPositionInputFile;
+        DataFile AtomPositionInputFile;
         // 从哪个文件读入 QpointData, 以及这个文件的格式, 格式可选值包括 "yaml" 和 "hdf5"
-        InputOutputFile QpointDataInputFile;
+        DataFile QpointDataInputFile;
 
         // 超胞中原子的坐标，每行表示一个原子的坐标，单位为埃
         Eigen::MatrixX3d AtomPosition;
@@ -72,7 +65,7 @@ namespace ufo
         // yaml-human-readable: 使用 yaml 格式输出, 但是输出的结果更适合人类阅读,
         //  包括合并相近的模式, 去除权重过小的模式, 限制输出的小数位数.
         // zpp: 使用 zpp-bits 序列化, 可以直接被 plot.cpp 读取
-        std::vector<InputOutputFile> QpointDataOutputFile;
+        std::vector<DataFile> QpointDataOutputFile;
 
         // 从文件中读取输入 (包括一个较小的配置文件, 和一个 hdf5 或者一个 yaml 文件), 文件中应当包含:
         // 单胞的格矢: PrimativeCell 单位为埃 直接从 phonopy 的输出中复制

src/fold.cpp

@@ -17,7 +17,7 @@ namespace ufo
     for (auto& qpoint : input["Qpoints"].as<std::vector<std::vector<double>>>())
       Qpoints.push_back(Eigen::Vector3d
         {{qpoint.at(0)}, {qpoint.at(1)}, {qpoint.at(2)}});
-    OutputFilename = input["OutputFilename"].as<std::string>();
+    OutputFile = DataFile(input["OutputFile"], {"yaml"}, config_file);
   }
   void FoldSolver::OutputType::write(std::string filename) const
   {
@@ -44,7 +44,7 @@ namespace ufo
           Input_.SuperCellDeformation
         ));
     }
-    Output_->write(Input_.OutputFilename);
+    Output_->write(Input_.OutputFile.Filename);
     return *this;
   }
 

src/plot.cpp

@@ -30,27 +30,20 @@ namespace ufo
         throw std::runtime_error("Not enough lines in a figure");
       Figures.back().Resolution = figure["Resolution"].as<std::pair<unsigned, unsigned>>();
       Figures.back().Range = figure["Range"].as<std::pair<double, double>>();
-      Figures.back().PictureFilename = figure["PictureFilename"].as<std::string>();
+      Figures.back().PictureFile
+        = DataFile(figure["PictureFile"], {"png"}, config_file);
       if (figure["YTicks"])
         Figures.back().YTicks = figure["YTicks"].as<std::vector<double>>();
       if (figure["DataFiles"])
       {
         Figures.back().DataFiles.emplace();
         for (auto& data_file : figure["DataFiles"].as<std::vector<YAML::Node>>())
-        {
+          Figures.back().DataFiles->emplace_back()
-          Figures.back().DataFiles->emplace_back
+            = DataFile(data_file, {"hdf5", "zpp"}, config_file);
-          (
-            data_file["Filename"].as<std::string>(),
-            data_file["Format"].as<std::string>()
-          );
-          if (!std::set{ "hdf5"s, "zpp"s }.contains(Figures.back().DataFiles->back().Format))
-            throw std::runtime_error(fmt::format("Unknown data file format: {}",
-              Figures.back().DataFiles->back().Format));
-        }
       }
     }
-    UnfoldedDataFilename = input["UnfoldedDataFilename"].as<std::string>();
+    UnfoldedDataFile = DataFile(input["UnfoldedDataFile"], {"zpp"}, config_file);
-    UnfoldedData = UnfoldedDataType(UnfoldedDataFilename);
+    UnfoldedData = UnfoldedDataType(UnfoldedDataFile.Filename);
   }
   const PlotSolver::OutputType& PlotSolver::OutputType::write(std::string filename, std::string format) const
   {
@@ -96,7 +89,7 @@ namespace ufo
       auto y_ticks = figure.YTicks.value_or(std::vector<double>{});
       for (auto& _ : y_ticks)
         _ = (_ - figure.Range.first) / (figure.Range.second - figure.Range.first) * figure.Resolution.second;
-      plot(values, figure.PictureFilename, x_ticks, y_ticks);
+      plot(values, figure.PictureFile.Filename, x_ticks, y_ticks);
       Output_->emplace_back();
       Output_->back().Values = std::move(values);
       Output_->back().XTicks = std::move(x_ticks);

src/solver.cpp

@@ -14,4 +14,34 @@ namespace ufo
             x * range[1] * range[2] + y * range[2] + z
           };
   }
+
+  Solver::DataFile::DataFile
+    (YAML::Node node, std::set<std::string> supported_format, std::string config_file, bool allow_same_as_config_file)
+  {
+    if (auto _ = node["SameAsConfigFile"])
+    {
+      auto __ = _.as<bool>();
+      if (__ && !allow_same_as_config_file)
+        throw std::runtime_error("\"SameAsConfigFile: true\" is not allowed here.");
+      ExtraParameters["SameAsConfigFile"] = __;
+      if (__)
+      {
+        Filename = config_file;
+        Format = "yaml";
+        return;
+      }
+    }
+    Filename = node["Filename"].as<std::string>();
+    Format = node["Format"].as<std::string>();
+    if (!supported_format.contains(Format))
+      throw std::runtime_error(fmt::format("Unsupported format: \"{}\"", Format));
+    if (auto _ = node["RelativeToConfigFile"])
+    {
+      auto __ = _.as<bool>();
+      ExtraParameters["RelativeToConfigFile"] = __;
+      if (__)
+        Filename = std::filesystem::path(config_file).parent_path() / Filename;
+    }
+  };
+
 }

src/unfold.cpp

@@ -25,67 +25,31 @@ namespace ufo
       for (unsigned i = 0; i < 3; i++)
         PrimativeCellBasisNumber(i) = node["PrimativeCellBasisNumber"][i].as<int>();
 
-      auto read_file_config = [filename](YAML::Node source, InputOutputFile& config)
+      AtomPositionInputFile = DataFile
-      {
+      (
-        if (auto _ = source["SameAsConfigFile"])
+        node["AtomPositionInputFile"], {"yaml"},
-        {
+        filename, true
-          auto __ = _.as<bool>();
+      );
-          config.ExtraParameters["SameAsConfigFile"] = __;
+      QpointDataInputFile = DataFile
-          if (__)
+      (
-          {
+        node["QpointDataInputFile"], {"yaml", "hdf5"},
-            config.FileName = filename;
+        filename, true
-            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 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 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++)
-        {
+          QpointDataOutputFile[i] = DataFile
-          read_file_config(value[i], QpointDataOutputFile[i]);
-          if
           (
-            QpointDataOutputFile[i].ExtraParameters.contains("SameAsConfigFile")
+            value[i], {"yaml", "yaml-human-readable", "zpp", "hdf5"},
-            && std::any_cast<bool>(QpointDataOutputFile[i].ExtraParameters["SameAsConfigFile"])
+            filename, false
-          )
+          );
-            throw std::runtime_error("QpointDataOutputFile.SameAsConfigFile should not be set.");
-          if
-          (
-            !std::set<std::string>{"yaml", "yaml-human-readable", "zpp", "hdf5"}
-              .contains(QpointDataOutputFile[i].Format)
-          )
-            throw std::runtime_error(fmt::format
-            (
-              "Unknown QpointDataOutputFile[{}].Format: {}, should be "
-                "\"yaml\", \"yaml-human-readable\", \"zpp\" or \"hdf5\".",
-              i, QpointDataOutputFile[i].Format
-            ));
-        }
       }
     }
 
     if (AtomPositionInputFile.Format == "yaml")
     {
-      auto node = YAML::LoadFile(AtomPositionInputFile.FileName);
+      auto node = YAML::LoadFile(AtomPositionInputFile.Filename);
       std::vector<YAML::Node> points;
       if (auto _ = node["points"])
         points = _.as<std::vector<YAML::Node>>();
@@ -101,7 +65,7 @@ namespace ufo
     }
     if (QpointDataInputFile.Format == "yaml")
     {
-      auto node = YAML::LoadFile(QpointDataInputFile.FileName);
+      auto node = YAML::LoadFile(QpointDataInputFile.Filename);
       auto phonon = node["phonon"].as<std::vector<YAML::Node>>();
       QpointData.resize(phonon.size());
       for (unsigned i = 0; i < phonon.size(); i++)
@@ -135,7 +99,7 @@ namespace ufo
     {
       std::vector<std::vector<std::vector<double>>> frequency, path;
       std::vector<std::vector<std::vector<std::vector<PhonopyComplex>>>> eigenvector_vector;
-      Hdf5file{}.open_for_read(QpointDataInputFile.FileName).read(frequency, "/frequency")
+      Hdf5file{}.open_for_read(QpointDataInputFile.Filename).read(frequency, "/frequency")
         .read(eigenvector_vector, "/eigenvector")
         .read(path, "/path");
       std::vector size = { frequency.size(), frequency[0].size(), frequency[0][0].size() };
@@ -163,7 +127,7 @@ namespace ufo
     (decltype(InputType::QpointDataOutputFile) output_files) const
   {
     for (auto& output_file : output_files)
-      write(output_file.FileName, output_file.Format);
+      write(output_file.Filename, output_file.Format);
   }
   void UnfoldSolver::OutputType::write(std::string filename, std::string format, unsigned percision) const
   {