Program Listing for File pbc.hpp

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/************************************************************************************
* MIT License                                                                       *
*                                                                                   *
* Copyright (c) 2023 Dr. Daniel Alejandro Matoz Fernandez                           *
*               fdamatoz@gmail.com                                                  *
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#ifndef __pbc_hpp__
#define __pbc_hpp__

#include "../types/globaltypes.hpp"
#include "box.hpp"

namespace pymemb
{
    /*
        @brief minimum image convention
        @details This function calculates the minimum image convention
        @param ri position of the particle i
        @param rj position of the particle j
        @param box box information
        @return rij minimum image convention
    */
    inline real3 minimum_image(const real3 &ri,
                               const real3 &rj,
                               const BoxType &box)
    {
        real3 rij;
        vsub(rij, rj, ri);
        if (box.periodic.x)
        {
            if (rij.x > box.Lhi.x)
                rij.x -= box.L.x;
            else if (rij.x < box.Llo.x)
                rij.x += box.L.x;
        }
        if (box.periodic.y)
        {
            if (rij.y > box.Lhi.y)
                rij.y -= box.L.y;
            else if (rij.y < box.Llo.y)
                rij.y += box.L.y;
        }
        if (box.periodic.z)
        {
            if (rij.z > box.Lhi.z)
                rij.z -= box.L.z;
            else if (rij.z < box.Llo.z)
                rij.z += box.L.z;
        }
        return rij;
    }

    inline real3 enforce_periodic(const real3 &r,
                                  const BoxType &box)
    {
        real3 _r = r;
        if (box.periodic.x)
        {
            if (_r.x > box.Lhi.x)
                _r.x -= box.L.x;
            else if (_r.x < box.Llo.x)
                _r.x += box.L.x;
        }
        if (box.periodic.y)
        {
            if (_r.y > box.Lhi.y)
                _r.y -= box.L.y;
            else if (_r.y < box.Llo.y)
                _r.y += box.L.y;
        }
        if (box.periodic.z)
        {
            if (_r.z > box.Lhi.z)
                _r.z -= box.L.z;
            else if (_r.z < box.Llo.z)
                _r.z += box.L.z;
        }
        return _r;
    }


    /*
        @brief periodic boundary conditions
        @details This function enforces periodic boundary conditions
        @param r position of the particle
        @param ip image of the particle
        @param box box information
    */
    inline void enforce_periodic(real3 &r,
                                 inth3 &ip,
                                 const BoxType &box)
    {
        if (box.periodic.x)
        {
            if (r.x <= box.Llo.x)
            {
                r.x += box.L.x;
                ip.x--;
            }
            else if (r.x > box.Lhi.x)
            {
                r.x -= box.L.x;
                ip.x++;
            }
        }
        if (box.periodic.y)
        {
            if (r.y <= box.Llo.y)
            {
                r.y += box.L.y;
                ip.y--;
            }
            else if (r.y > box.Lhi.y)
            {
                r.y -= box.L.y;
                ip.y++;
            }
        }
        if (box.periodic.z)
        {
            if (r.z <= box.Llo.z)
            {
                r.z += box.L.z;
                ip.z--;
            }
            else if (r.z > box.Lhi.z)
            {
                r.z -= box.L.z;
                ip.z++;
            }
        }
    }

} // namespace host
#endif