TorsionStamp.hpp

/*
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 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
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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_TORSIONSTAMP_HPP
#define TYPES_TORSIONSTAMP_HPP
 
#include <string>
#include <tuple>
#include <vector>
 
#include "types/DataHolder.hpp"
 
namespace OpenMD {
  class TorsionStamp : public DataHolder {
    DeclareParameter(GhostVectorSource, int);
 
  public:
    TorsionStamp();
    virtual ~TorsionStamp();
 
    int getMemberAt(int index) { return members_.at(index); }
    size_t getNMembers() { return members_.size(); }
    std::vector<int> getMembers() { return members_; }
 
    void setMembers(const std::vector<int>& members) {
      members_ = members;
      if (members_.size() < 3 || members_.size() > 4) {
        std::ostringstream oss;
        oss << "members" << containerToString(members) << " is invalid"
            << std::endl;
        throw OpenMDException(oss.str());
      }
    }
 
    void setMembers(const std::tuple<int, int, int, int>& tuple) {
      auto [first, second, third, fourth] = tuple;
 
      members_.push_back(first);
      members_.push_back(second);
      members_.push_back(third);
      members_.push_back(fourth);
    }
 
    void overrideType(std::string type, std::vector<RealType> pars) {
      orType_      = type;
      orPars_      = pars;
      hasOverride_ = true;
    }
 
    virtual void validate();
    bool hasOverride() { return hasOverride_; }
    std::string getOverrideType() { return orType_; }
    std::vector<RealType> getOverridePars() { return orPars_; }
 
  private:
    std::vector<int> members_;
    bool hasOverride_;
    std::string orType_;
    std::vector<RealType> orPars_;
  };
}  // namespace OpenMD
 
#endif