Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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CommandLineOptions.h
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1 
8 #ifndef SWOOSE_COMMANDLINEOPTIONS_H
9 #define SWOOSE_COMMANDLINEOPTIONS_H
10 
11 #include <memory>
12 
13 namespace Scine {
14 
15 namespace Core {
16 struct Log;
17 } // namespace Core
18 
19 namespace Swoose {
20 
29  public:
35  CommandLineOptions(int argc, char* argv[]);
37 
39  bool helpRequired() const;
41  void printHelp(Core::Log& log) const;
42 
44  std::string getStructureFile() const;
45 
47  std::string getSettingsFile() const;
48 
50  std::string getMode() const;
51 
53  bool quantumCalculationRequired() const;
54 
56  bool hessianRequired() const;
57 
59  bool debugLoggingRequired() const;
60 
61  private:
62  struct Impl;
63  std::unique_ptr<Impl> pImpl_;
64 
66  std::string generateCallStatement(int argc, char* argv[]) const;
67 
69  template<class CharPtrType, class StringType>
70  std::string combineNamesForOptions(CharPtrType nameOfOption, StringType abbreviatedOption) const;
71 };
72 
73 } // namespace Swoose
74 } // namespace Scine
75 
76 #endif // SWOOSE_COMMANDLINEOPTIONS_H
std::string getStructureFile() const
Returns the path to the molecular structure&#39;s XYZ file.
Definition: CommandLineOptions.cpp:87
Definition: CommandLineOptions.cpp:28
bool helpRequired() const
Returns whether the help flag option has been set.
Definition: CommandLineOptions.cpp:78
bool quantumCalculationRequired() const
Returns whether a QM/MM hybrid model is turned on.
Definition: CommandLineOptions.cpp:112
void printHelp(Core::Log &log) const
Prints the help message.
Definition: CommandLineOptions.cpp:82
std::string getSettingsFile() const
Returns the path to the settings YAML file.
Definition: CommandLineOptions.cpp:94
std::string getMode() const
Returns the mode of the Swoose app.
Definition: CommandLineOptions.cpp:101
bool debugLoggingRequired() const
Returns whether debug information should be logged.
Definition: CommandLineOptions.cpp:116
CommandLineOptions(int argc, char *argv[])
Class constructor, parses the command line arguments and maps them to the according setting...
Definition: CommandLineOptions.cpp:34
bool hessianRequired() const
Returns whether a Hessian is required from an MM calculation.
Definition: CommandLineOptions.cpp:108
Class to parse the command line options for non-default options and pass them to a Utils::Settings cl...
Definition: CommandLineOptions.h:28