Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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ParameterFileWriter.h
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1 
8 #ifndef MMPARAMETRIZATION_PARAMETERFILEWRITER_H
9 #define MMPARAMETRIZATION_PARAMETERFILEWRITER_H
10 
11 #include <list>
12 #include <string>
13 #include <vector>
14 
15 namespace Scine {
16 namespace Utils {
17 class Settings;
18 }
19 
20 namespace MolecularMechanics {
21 class SfamParameters;
22 } // namespace MolecularMechanics
23 
24 namespace MMParametrization {
25 
30 class ParameterFileWriter {
31  public:
32  ParameterFileWriter() = delete;
39  static void writeSfamParametersToFile(const std::string& filename, const MolecularMechanics::SfamParameters& parameters,
40  const Utils::Settings& settings);
46  static void writeSfamParametersToFile(const std::string& filename, const MolecularMechanics::SfamParameters& parameters);
47  // Implementation of the actual writer.
48  static void writeSfamParametersToFileImpl(std::ofstream& parFile, const MolecularMechanics::SfamParameters& parameters);
49  // Translates the parametrization settings to a joint string that is written to the header.
50  static std::string generateAdditionalInformation(const Utils::Settings& settings);
51 };
52 
53 } // namespace MMParametrization
54 } // namespace Scine
55 
56 #endif // MMPARAMETRIZATION_PARAMETERFILEWRITER_H
Scine::MMParametrization::ParameterFileWriter
This class writes the results of a SFAM parametrization (parameters) to file.
Definition: ParameterFileWriter.h:30
Scine::MMParametrization::ParameterFileWriter::writeSfamParametersToFile
static void writeSfamParametersToFile(const std::string &filename, const MolecularMechanics::SfamParameters &parameters, const Utils::Settings &settings)
Writes MM parameters to a file and adds the parametrization settings to the header.
Definition: ParameterFileWriter.cpp:17
Scine::MolecularMechanics::SfamParameters
Class containing the parameters for SFAM&#39;s MM model obtained after parsing a SFAM parameter file...
Definition: SfamParameters.h:37