NonBondedInteractionType.hpp

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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).
 */
 
/**
 * @file NonBondedInteractionType.hpp
 * @author    gezelter
 * @date  07/04/2007
 * @version 1.0
 */
 
#ifndef TYPES_NONBONDEDINTERACTIONTYPE_HPP
#define TYPES_NONBONDEDINTERACTIONTYPE_HPP
 
#include <memory>
 
#include "types/AtomType.hpp"
 
namespace OpenMD {
 
  typedef struct {
    bool is_LennardJones;
    bool is_Morse;
    bool is_MAW;
    bool is_EAMTable;
    bool is_EAMZhou;
    bool is_EAMOxides;
    bool is_SC;
    bool is_RepulsivePower;
    bool is_Mie;
    bool is_Buckingham;
    bool is_InversePowerSeries;
  } NonBondedInteractionTypeProperties;
 
  /**
   * @class NonBondedInteractionType
   *
   * NonBondedInteractionType class is responsible for keeping track
   * of static (unchanging) parameters for explicit non-bonded
   * interactions.
   */
  class NonBondedInteractionType {
  public:
    NonBondedInteractionType();
    virtual ~NonBondedInteractionType() {};
 
    void setLennardJones();
    bool isLennardJones();
    void setMorse();
    bool isMorse();
    void setMAW();
    bool isMAW();
    void setEAMTable();
    bool isEAMTable();
    void setEAMZhou();
    bool isEAMZhou();
    void setEAMOxides();
    bool isEAMOxides();
    bool isSC();
    void setSC();
    bool isMetal();
    void setRepulsivePower();
    bool isRepulsivePower();
    void setMie();
    bool isMie();
    void setBuckingham();
    bool isBuckingham();
    void setInversePowerSeries();
    bool isInversePowerSeries();
 
    void setAtomTypes(std::pair<AtomType*, AtomType*> ats);
    std::pair<AtomType*, AtomType*> getAtomTypes();
 
    // below functions are just forward functions
    /**
     * Adds property into property map
     * @param genData GenericData to be added into PropertyMap
     */
    void addProperty(std::shared_ptr<GenericData> genData);
 
    /**
     * Removes property from PropertyMap by name
     * @param propName the name of property to be removed
     */
    void removeProperty(const std::string& propName);
 
    /**
     * Returns all names of properties
     * @return all names of properties
     */
    std::vector<std::string> getPropertyNames();
 
    /**
     * Returns all of the properties in PropertyMap
     * @return all of the properties in PropertyMap
     */
    std::vector<std::shared_ptr<GenericData>> getProperties();
 
    /**
     * Returns property
     * @param propName name of property
     * @return a pointer point to property with propName. If no
     * property named propName exists, return NULL
     */
    std::shared_ptr<GenericData> getPropertyByName(const std::string& propName);
 
  protected:
    NonBondedInteractionTypeProperties nbitp;
    std::pair<AtomType*, AtomType*> atomTypes_;
 
  private:
    // prevent copy construction and copy assignment, since property
    // map contains pointers which can not be copied and managed
    // safely, except make the generic data at PropertyMap as copy on
    // write shared pointer
    NonBondedInteractionType(const NonBondedInteractionType&);
    NonBondedInteractionType& operator=(const NonBondedInteractionType& nbit);
    PropertyMap properties_;
  };
}  // namespace OpenMD
 
#endif  // TYPES_NONBONDEDINTERACTIONTYPE_HPP