Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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CalculationManager.h
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1 
8 #ifndef MMPARAMETRIZATION_CALCULATIONMANAGER_H
9 #define MMPARAMETRIZATION_CALCULATIONMANAGER_H
10 
11 #include <memory>
12 #include <string>
13 #include <vector>
14 
15 namespace Scine {
16 
17 namespace Core {
18 struct Log;
19 } // namespace Core
20 
21 namespace Utils {
22 class Settings;
23 } // namespace Utils
24 
25 namespace MMParametrization {
26 struct ParametrizationData;
27 struct TitrationResults;
28 
34  public:
38  CalculationManager(ParametrizationData& data, TitrationResults& results, std::shared_ptr<Utils::Settings> settings,
39  Core::Log& log);
44 
45  private:
46  // The data used within all MM parametrization classes
47  ParametrizationData& data_;
48  TitrationResults& titrationResults_;
49  // The settings
50  std::shared_ptr<Utils::Settings> settings_;
51  // The logger.
52  Core::Log& log_;
53  // Directory in which the calculation directories are submitted to
54  std::string baseWorkingDirectory_;
55  // Mode of the reference data generation (direct, reading, writing, database), default: direct
56  std::string mode_;
57  // The name of the directory where the calculation files are stored to or loaded from if desired
58  std::string referenceDataDirectory_;
59 };
60 
61 } // namespace MMParametrization
62 } // namespace Scine
63 
64 #endif // MMPARAMETRIZATION_CALCULATIONMANAGER_H
CalculationManager(ParametrizationData &data, TitrationResults &results, std::shared_ptr< Utils::Settings > settings, Core::Log &log)
Constructor.
Definition: CalculationManager.cpp:23
Definition: ParametrizationData.h:146
void calculateReferenceData()
This function calculates the reference data (Hessians and atomic charges for subsystems).
Definition: CalculationManager.cpp:33
This struct holds all objects used inside the MM parametrization algorithm.
Definition: ParametrizationData.h:29
This class handles the reference calculations.
Definition: CalculationManager.h:33