InversionTypeParser.hpp

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 * [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_INVERSIONTYPEPARSER_HPP
#define TYPES_INVERSIONTYPEPARSER_HPP
 
#include <map>
#include <string>
#include <vector>
 
#include "types/InversionType.hpp"
 
namespace OpenMD {
 
  /**
   * @class InversionTypeParser InversionTypeParser.hpp
   * "types/InversionTypeParser.hpp"
   */
  class InversionTypeParser {
  public:
    InversionTypeParser();
    InversionType* parseLine(const std::string& line);
    InversionType* parseTypeAndPars(const std::string& type,
                                    std::vector<RealType> pars);
 
  private:
    // Inversion types vary by force field:  In this description,
    // I is the central atom, while J, K, and L are atoms directly
    // bonded to I (but not to each other):
 
    // Amber uses a special bond (IL) as the hinge between the planes
    // IJL and IKL (the central atom I & peripheral atom L are common
    // in both planes).  It then applies a cosine series much like
    // other torsional forms.
 
    // Gromacs & Charmm use an improper torsion that is harmonic
    // in the angle between the IJK and JKL planes (Central atom is I, but
    // this atom appears in only one of the plane definitions.
 
    // MM2 and Tripos use a planarity definition of the central atom (I)
    // distance from the plane made by the other three atoms (JKL).
 
    // The Dreiding force field uses a complicated umbrella inversion
    // form.
 
    enum InversionTypeEnum {
      itImproperCosine,
      itHarmonic,
      itCentralAtomHeight,
      itAmberImproper,
      itDreiding,
      itUnknown
    };
 
    InversionTypeEnum getInversionTypeEnum(const std::string& str);
    std::map<std::string, InversionTypeEnum> stringToEnumMap_;
  };
}  // namespace OpenMD
 
#endif