InversePowerSeries.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 NONBONDED_INVERSEPOWERSERIES_HPP
#define NONBONDED_INVERSEPOWERSERIES_HPP
 
#include "brains/ForceField.hpp"
#include "math/Vector3.hpp"
#include "nonbonded/NonBondedInteraction.hpp"
#include "types/AtomType.hpp"
 
using namespace std;
namespace OpenMD {
 
  struct InversePowerSeriesInteractionData {
    std::vector<int> powers;
    std::vector<RealType> coefficients;
  };
 
  class InversePowerSeries : public VanDerWaalsInteraction {
  public:
    InversePowerSeries();
    void setForceField(ForceField* ff) { forceField_ = ff; }
    void setSimulatedAtomTypes(AtomTypeSet& simtypes) {
      simTypes_ = simtypes;
      initialize();
    }
    void addExplicitInteraction(AtomType* atype1, AtomType* atype2,
                                std::vector<int> powers,
                                std::vector<RealType> coefficients);
    virtual void calcForce(InteractionData& idat);
    virtual string getName() { return name_; }
    virtual int getHash() { return INVERSEPOWERSERIES_INTERACTION; }
    virtual RealType getSuggestedCutoffRadius(
        pair<AtomType*, AtomType*> atypes);
 
  private:
    void initialize();
    void getInversePowerSeriesFunc(const RealType& r, RealType& pot,
                                   RealType& deriv);
 
    bool initialized_;
 
    set<int> InversePowerSeriesTypes;   /**< The set of AtomType idents that are
                                           InversePowerSeries types */
    vector<int> InversePowerSeriesTids; /**< The mapping from AtomType ident ->
                                           InversePowerSeries type ident */
    vector<vector<InversePowerSeriesInteractionData>>
        MixingMap; /**< The mixing
         parameters
         between two InversePowerSeries
         types */
 
    ForceField* forceField_;
    AtomTypeSet simTypes_;
    string name_;
  };
}  // namespace OpenMD
 
#endif