BendStamp.hpp

/*
 * Copyright (c) 2004-present, The University of Notre Dame. All rights
 * reserved.
 *
 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright notice,
 *    this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright notice,
 *    this list of conditions and the following disclaimer in the documentation
 *    and/or other materials provided with the distribution.
 *
 * 3. Neither the name of the copyright holder nor the names of its
 *    contributors may be used to endorse or promote products derived from
 *    this software without specific prior written permission.
 *
 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
 * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
 * CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
 * SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
 * INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
 * CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 * POSSIBILITY OF SUCH DAMAGE.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * 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_BENDSTAMP_HPP
#define TYPES_BENDSTAMP_HPP
 
#include <string>
#include <tuple>
#include <vector>
 
#include "types/DataHolder.hpp"
 
namespace OpenMD {
 
  class BendStamp : public DataHolder {
    DeclareParameter(GhostVectorSource, int);
 
  public:
    BendStamp();
    virtual ~BendStamp();
 
    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() < 2 || members_.size() > 3) {
        std::ostringstream oss;
        oss << "members" << containerToString(members) << " is invalid"
            << std::endl;
        throw OpenMDException(oss.str());
      }
    }
 
    void setMembers(const std::tuple<int, int, int>& tuple) {
      auto [first, second, third] = tuple;
 
      members_.push_back(first);
      members_.push_back(second);
      members_.push_back(third);
    }
 
    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