InterfaceLammps.h

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// n2p2 - A neural network potential package
// Copyright (C) 2018 Andreas Singraber (University of Vienna)
//
// This program is free software: you can redistribute it and/or modify
// it under the terms of the GNU General Public License as published by
// the Free Software Foundation, either version 3 of the License, or
// (at your option) any later version.
//
// This program is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with this program.  If not, see <https://www.gnu.org/licenses/>.
 
#ifndef INTERFACELAMMPS_H
#define INTERFACELAMMPS_H
 
#include "Mode.h"
#include "Structure.h"
#include <map>     // std::map
#include <cstddef> // std::size_t
#include <cstdint> // int64_t
#include <string>  // std::string
#include <vector>  // std::vector
 
namespace nnp
{
 
class InterfaceLammps : public Mode
{
public:
    InterfaceLammps();

    void   initialize(char const* const& directory,
                      char const* const& emap,
                      bool               showew,
                      bool               resetew,
                      int                showewsum,
                      int                maxew,
                      double             cflength,
                      double             cfenergy,
                      double             lammpsCutoff,
                      int                lammpsNtypes,
                      int                myRank);
    void    setGlobalStructureStatus(bool const status);
    bool    getGlobalStructureStatus();
    void   setLocalAtoms(int              numAtomsLocal,
                         int const* const atomType);
    void   setLocalAtomPositions(double const* const* const atomPos);
    void   setLocalTags(int const* const atomTag);
    void   setLocalTags(int64_t const* const atomTag);
    void   setBoxVectors(double const* boxlo,
                         double const* boxhi,
                         double const  xy,
                         double const  xz,
                         double const  yz);
    void   allocateNeighborlists(int const* const numneigh);
    void   addNeighbor(int     i,
                       int     j,
                       int64_t tag,
                       int     type,
                       double  dx,
                       double  dy,
                       double  dz,
                       double  d2);
    void   finalizeNeighborList();
    void   process();
    void   processDevelop();
    double getEnergy() const;
    double getAtomicEnergy(int index) const;
    void addElectrostaticEnergy(double energy);
    void   getForces(double* const* const& atomF) const;
    void   getForcesDevelop(double* const* const& atomF) const;
    void   getForcesChi(double const* const&  lambda,
                        double* const* const& atomF) const;
    void   getCharges(double* const& atomQ) const;
    bool   isInitialized() const;
    double getMaxCutoffRadius() const;
    double getEwaldPrec() const;
    double getMaxCutoffRadiusOverall();
    long   getEWBufferSize() const;
    void   fillEWBuffer(char* const& buf, int bs) const;
    void   extractEWBuffer(char const* const& buf, int bs);
    void   writeExtrapolationWarnings();
    void   clearExtrapolationWarnings();
    void   addCharge(int index, double Q);
    void   getQEqParams(double* const&        atomChi,
                        double* const&        atomJ,
                        double* const&        sigmaSqrtPi,
                        double *const *const& gammaSqrt2,
                        double& qRef) const;
    void   getdEdQ(double* const& dEtotdQ) const;
    void   getScreeningInfo(double* const& rScreen) const;
    void   getdChidxyz(int            tag,
                       double* const& dChidx,
                       double* const& dChidy,
                       double* const& dChidz) const;
    void   setElecDone();
    void   writeToFile(std::string const fileName,
                       bool const        append);
    void   add3DVecToArray(double *const & arr, Vec3D const& v) const;
 
protected:
    int                        myRank;
    bool                       initialized;
    bool                       hasGlobalStructure;
    bool                       showew;
    bool                       resetew;
    int                        showewsum;
    int                        maxew;
    double                     cflength;
    double                     cfenergy;
    std::string                emap;
    std::vector<size_t>        indexMap;
    std::map<int, bool>        ignoreType;
    std::map<int, std::size_t> mapTypeToElement;
    std::map<std::size_t, int> mapElementToType;
    Structure                  structure;
    bool                       isElecDone;
};

// Inlined function definitions //
 
inline bool InterfaceLammps::isInitialized() const
{
    return initialized;
}
 
}
 
#endif