BondStamp.hpp

/*
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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
#ifndef TYPES_BONDSTAMP_HPP
#define TYPES_BONDSTAMP_HPP
 
#include "types/DataHolder.hpp"
 
namespace OpenMD {
  class BondStamp : public DataHolder {
    DeclareParameter(BondOrder, RealType);
 
  public:
    BondStamp();
    virtual ~BondStamp();
 
    void setMembers(std::vector<int> members) {
      if (members.size() == 2) {
        a = members[0];
        b = members[1];
        if (a < 0 || b < 0) {
          std::ostringstream oss;
          oss << "BondStamp Error: members" << containerToString(members)
              << " is invalid" << std::endl;
          throw OpenMDException(oss.str());
        }
      } else {
        std::ostringstream oss;
        oss << "BondStamp Error: members" << containerToString(members)
            << " is invalid" << std::endl;
        throw OpenMDException(oss.str());
      }
    }
 
    void overrideType(std::string type, RealType pars) {
      orType_ = type;
      orPars_.push_back(pars);
      hasOverride_ = true;
    }
 
    void overrideType(std::string type, std::vector<RealType> pars) {
      orType_      = type;
      orPars_      = pars;
      hasOverride_ = true;
    }
 
    int getA() { return a; }
    int getB() { return b; }
    virtual void validate();
 
    bool hasOverride() { return hasOverride_; }
    std::string getOverrideType() { return orType_; }
 
    std::vector<RealType> getOverridePars() { return orPars_; }
 
  private:
    int a;
    int b;
    bool hasOverride_;
    std::string orType_;
    std::vector<RealType> orPars_;
  };
}  // namespace OpenMD
 
#endif