Scine::Swoose  1.0.0
This is the SCINE module Swoose.
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AtomicInformationReader.h
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1 
8 #ifndef MMPARAMETRIZATION_ATOMICINFORMATIONREADER_H
9 #define MMPARAMETRIZATION_ATOMICINFORMATIONREADER_H
10 
11 #include <map>
12 #include <string>
13 
14 namespace Scine {
15 
16 namespace Core {
17 struct Log;
18 } // namespace Core
19 
20 namespace SwooseUtilities {
21 
22 class AtomicInformationReader {
23  public:
27  explicit AtomicInformationReader(Core::Log& log);
36  void read(const std::string& filename, std::map<int, int>& formalCharges, std::map<int, int>& unpairedElectrons,
37  int numberOfAtoms);
38 
39  private:
40  // The logger.
41  Core::Log& log_;
42 };
43 
44 } // namespace SwooseUtilities
45 } // namespace Scine
46 
47 #endif // MMPARAMETRIZATION_ATOMICINFORMATIONREADER_H
Scine::SwooseUtilities::AtomicInformationReader
Definition: AtomicInformationReader.h:22
Scine::SwooseUtilities::AtomicInformationReader::AtomicInformationReader
AtomicInformationReader(Core::Log &log)
Constructor.
Definition: AtomicInformationReader.cpp:16
Scine::SwooseUtilities::AtomicInformationReader::read
void read(const std::string &filename, std::map< int, int > &formalCharges, std::map< int, int > &unpairedElectrons, int numberOfAtoms)
Reads the formal charges and number of unpaired electrons information from file and updates the Param...
Definition: AtomicInformationReader.cpp:19