TorsionTypeParser.hpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
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 * work.  Good starting points are:
 *
 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 */
 
#ifndef TYPES_TORSIONTYPEPARSER_HPP
#define TYPES_TORSIONTYPEPARSER_HPP
 
#include <map>
#include <string>
#include <vector>
 
#include "types/TorsionType.hpp"
 
namespace OpenMD {
 
  /**
   * @class TorsionTypeParser TorsionTypeParser.hpp
   * "types/TorsionTypeParser.hpp"
   */
  class TorsionTypeParser {
  public:
    TorsionTypeParser();
    void Trans180() { trans180_ = true; }
    void Cis180() { trans180_ = false; }
    TorsionType* parseLine(const std::string& line);
    TorsionType* parseTypeAndPars(const std::string& type,
                                  std::vector<RealType> pars);
 
  private:
    enum TorsionTypeEnum {
      ttGhostTorsion,
      ttCubic,
      ttQuartic,
      ttPolynomial,
      ttCharmm,
      ttOpls,
      ttTrappe,
      ttHarmonic,
      ttUnknown
    };
 
    TorsionTypeEnum getTorsionTypeEnum(const std::string& str);
 
    std::map<std::string, TorsionTypeEnum> stringToEnumMap_;
    bool trans180_;
  };
}  // namespace OpenMD
 
#endif