CalculationHandler.h

Go to the documentation of this file.

#ifndef SPARROW_CALCULATIONHANDLER_H
#define SPARROW_CALCULATIONHANDLER_H

#include <Core/Interfaces/CalculatorWithReference.h>
#include <Utils/CalculatorBasics/Results.h>
#include <exception>
#include <memory>
#include <ostream>

namespace Scine {
namespace Utils {
class Settings;
} // namespace Utils

namespace Core {
class Calculator;
} // namespace Core
namespace Sparrow {

class CommandLineOptions;

class MethodNotAvailableException : public std::exception {
 public:
  explicit MethodNotAvailableException(std::string methodName)
    : methodName_("Method " + std::move(methodName) + " is not available.\n" + "\nSparrow flies away...") {
  }

  const char* what() const noexcept final {
    return methodName_.c_str();
  }

 private:
  std::string methodName_;
};

struct FileInaccessibleException final : public std::exception {
 public:
  explicit FileInaccessibleException(std::string fileName)
    : description_("File " + std::move(fileName) + " non accessible.") {
  }
  const char* what() const noexcept final {
    return description_.c_str();
  }

 private:
  std::string description_;
};
class CalculationHandler {
 public:
  CalculationHandler() = delete;
  CalculationHandler(CommandLineOptions& options);
  void calculate(std::ostream& out);

 private:
  bool isNDDO() const;
  bool isDFTB() const;
  void assignPropertiesToCalculate();
  void assignSettings();
  void printCalculationConverged(std::ostream& out);
  void printSettings(std::ostream& out, const Utils::Settings& settings, const std::string& commentChar = "") const;
  void printHeader(std::ostream& out, const std::string& commenChar = "") const;
  void printFooter(std::ostream& out) const;
  void printTime(std::ostream& out) const;
  void printResultsToFile() const;
  void printPrettyResults(std::ostream& out) const;
  void printFrequencyAnalysis(std::ostream& out, const Utils::HessianMatrix& matrix) const;
  void printExcitedStates(std::ostream& out, const Utils::SpinAdaptedElectronicTransitionResult& matrix) const;
  void printWavefunction() const;
  CommandLineOptions& commandLineOptions_;
  std::shared_ptr<Core::Calculator> methodWrapper_;
  std::shared_ptr<Core::CalculatorWithReference> excitedStatesCalculator_;
  std::shared_ptr<Core::CalculatorWithReference> orbitalSteerer_;
  Utils::Results results_, excitedStatesResults_;
  mutable double groundStateTime_{0.}, hessianDiagTime_{0.}, excitedStateTime_{0.};
};

} // namespace Sparrow
} // namespace Scine

#endif // SPARROW_CALCULATIONHANDLER_H