pre_container.hh

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// Voro++, a 3D cell-based Voronoi library
//
// Author   : Chris H. Rycroft (LBL / UC Berkeley)
// Email    : [email protected]
// Date     : August 30th 2011

/** \file pre_container.hh
 * \brief Header file for the pre_container and related classes. */

#ifndef VOROPP_PRE_CONTAINER_HH
#define VOROPP_PRE_CONTAINER_HH

#include <cstdio>

#include "c_loops.hh"
#include "container.hh"

namespace voro {

/** \brief A class for storing an arbitrary number of particles, prior to setting
 * up a container geometry.
 *
 * The pre_container_base class can dynamically import and store an arbitrary
 * number of particles. Once the particles have been read in, an appropriate
 * container class can be set up with the optimal grid size, and the particles
 * can be transferred.
 *
 * The pre_container_base class is not intended for direct use, but forms the
 * base of the pre_container and pre_container_poly classes, that add routines
 * depending on whether particle radii need to be tracked or not. */
class pre_container_base {
        public:
                /** The minimum x coordinate of the container. */
                const double ax;
                /** The maximum x coordinate of the container. */
                const double bx;
                /** The minimum y coordinate of the container. */
                const double ay;
                /** The maximum y coordinate of the container. */
                const double by;
                /** The minimum z coordinate of the container. */
                const double az;
                /** The maximum z coordinate of the container. */
                const double bz;
                /** A boolean value that determines if the x coordinate in
                 * periodic or not. */
                const bool xperiodic;
                /** A boolean value that determines if the y coordinate in
                 * periodic or not. */
                const bool yperiodic;
                /** A boolean value that determines if the z coordinate in
                 * periodic or not. */
                const bool zperiodic;
                void guess_optimal(int &nx,int &ny,int &nz);
                pre_container_base(double ax_,double bx_,double ay_,double by_,double az_,double bz_,bool xperiodic_,bool yperiodic_,bool zperiodic_,int ps_);
                ~pre_container_base();
                /** Calculates and returns the total number of particles stored
                 * within the class.
                 * \return The number of particles. */
                inline int total_particles() {
                        return (end_id-pre_id)*pre_container_chunk_size+(ch_id-*end_id);
                }
        protected:
                /** The number of doubles associated with a single particle
                 * (three for the standard container, four when radius
                 * information is stored). */
                const int ps;
                void new_chunk();
                void extend_chunk_index();
                /** The size of the chunk index. */
                int index_sz;
                /** A pointer to the chunk index to store the integer particle
                 * IDs. */
                int **pre_id;
                /** A pointer to the last allocated integer ID chunk. */
                int **end_id;
                /** A pointer to the end of the integer ID chunk index, used to
                 * determine when the chunk index is full. */
                int **l_id;
                /** A pointer to the next available slot on the current
                 * particle ID chunk. */
                int *ch_id;
                /** A pointer to the end of the current integer chunk. */
                int *e_id;
                /** A pointer to the chunk index to store the floating point
                 * information associated with particles. */
                double **pre_p;
                /** A pointer to the last allocated chunk of floating point
                 * information. */
                double **end_p;
                /** A pointer to the next available slot on the current
                 * floating point chunk. */
                double *ch_p;
};

/** \brief A class for storing an arbitrary number of particles without radius
 * information, prior to setting up a container geometry.
 *
 * The pre_container class is an extension of the pre_container_base class for
 * cases when no particle radius information is available. */
class pre_container : public pre_container_base {
        public:
                /** The class constructor sets up the geometry of container,
                 * initializing the minimum and maximum coordinates in each
                 * direction.
                 * \param[in] (ax_,bx_) the minimum and maximum x coordinates.
                 * \param[in] (ay_,by_) the minimum and maximum y coordinates.
                 * \param[in] (az_,bz_) the minimum and maximum z coordinates.
                 * \param[in] (xperiodic_,yperiodic_,zperiodic_ ) flags setting whether the
                 *                                                container is periodic in
                 *                                                each coordinate direction. */
                pre_container(double ax_,double bx_,double ay_,double by_,double az_,double bz_,
                                bool xperiodic_,bool yperiodic_,bool zperiodic_)
                        : pre_container_base(ax_,bx_,ay_,by_,az_,bz_,xperiodic_,yperiodic_,zperiodic_,3) {};
                void put(int n,double x,double y,double z);
                void import(FILE *fp=stdin);
                /** Imports particles from a file.
                 * \param[in] filename the name of the file to read from. */
                inline void import(const char* filename) {
                        FILE *fp=safe_fopen(filename,"r");
                        import(fp);
                        fclose(fp);
                }
                void setup(container &con);
                void setup(particle_order &vo,container &con);
};

/** \brief A class for storing an arbitrary number of particles with radius
 * information, prior to setting up a container geometry.
 *
 * The pre_container_poly class is an extension of the pre_container_base class
 * for cases when particle radius information is available. */
class pre_container_poly : public pre_container_base {
        public:
                /** The class constructor sets up the geometry of container,
                 * initializing the minimum and maximum coordinates in each
                 * direction.
                 * \param[in] (ax_,bx_) the minimum and maximum x coordinates.
                 * \param[in] (ay_,by_) the minimum and maximum y coordinates.
                 * \param[in] (az_,bz_) the minimum and maximum z coordinates.
                 * \param[in] (xperiodic_,yperiodic_,zperiodic_ ) flags setting whether the
                 *                                                container is periodic in
                 *                                                each coordinate direction. */
                pre_container_poly(double ax_,double bx_,double ay_,double by_,double az_,double bz_,
                                bool xperiodic_,bool yperiodic_,bool zperiodic_)
                        : pre_container_base(ax_,bx_,ay_,by_,az_,bz_,xperiodic_,yperiodic_,zperiodic_,4) {};
                void put(int n,double x,double y,double z,double r);
                void import(FILE *fp=stdin);
                /** Imports particles from a file.
                 * \param[in] filename the name of the file to read from. */
                inline void import(const char* filename) {
                        FILE *fp=safe_fopen(filename,"r");
                        import(fp);
                        fclose(fp);
                }
                void setup(container_poly &con);
                void setup(particle_order &vo,container_poly &con);
};

}

#endif