trunk/src/c_loops.hh

   1 // Voro++, a 3D cell-based Voronoi library
   2 //
   3 // Author   : Chris H. Rycroft (LBL / UC Berkeley)
   4 // Email    : chr@alum.mit.edu
   5 // Date     : August 30th 2011
   6
   7 /** \file c_loops.hh
   8  * \brief Header file for the loop classes. */
   9
  10 #ifndef VOROPP_C_LOOPS_HH
  11 #define VOROPP_C_LOOPS_HH
  12
  13 #include "config.hh"
  14
  15 namespace voro {
  16
  17 /** A type associated with a c_loop_subset class, determining what type of
  18  * geometrical region to loop over. */
  19 enum c_loop_subset_mode {
  20         sphere,
  21         box,
  22         no_check
  23 };
  24
  25 /** \brief A class for storing ordering information when particles are added to
  26  * a container.
  27  *
  28  * When particles are added to a container class, they are sorted into an
  29  * internal computational grid of blocks. The particle_order class provides a
  30  * mechanism for remembering which block particles were sorted into. The import
  31  * and put routines in the container class have variants that also take a
  32  * particle_order class. Each time they are called, they will store the block
  33  * that the particle was sorted into, plus the position of the particle within
  34  * the block. The particle_order class can used by the c_loop_order class to
  35  * specifically loop over the particles that have their information stored
  36  * within it. */
  37 class particle_order {
  38         public:
  39                 /** A pointer to the array holding the ordering. */
  40                 int *o;
  41                 /** A pointer to the next position in the ordering array in
  42                  * which to store an entry. */
  43                 int *op;
  44                 /** The current memory allocation for the class, set to the
  45                  * number of entries which can be stored. */
  46                 int size;
  47                 /** The particle_order constructor allocates memory to store the
  48                  * ordering information.
  49                  * \param[in] init_size the initial amount of memory to
  50                  *                      allocate. */
  51                 particle_order(int init_size=init_ordering_size)
  52                         : o(new int[init_size<<1]),op(o),size(init_size) {}
  53                 /** The particle_order destructor frees the dynamically allocated
  54                  * memory used to store the ordering information. */
  55                 ~particle_order() {
  56                         delete [] o;
  57                 }
  58                 /** Adds a record to the order, corresponding to the memory
  59                  * address of where a particle was placed into the container.
  60                  * \param[in] ijk the block into which the particle was placed.
  61                  * \param[in] q the position within the block where the
  62                  *              particle was placed. */
  63                 inline void add(int ijk,int q) {
  64                         if(op==o+size) add_ordering_memory();
  65                         *(op++)=ijk;*(op++)=q;
  66                 }
  67         private:
  68                 void add_ordering_memory();
  69 };
  70
  71 /** \brief Base class for looping over particles in a container.
  72  *
  73  * This class forms the base of all classes that can loop over a subset of
  74  * particles in a contaner in some order. When initialized, it stores constants
  75  * about the corresponding container geometry. It also contains a number of
  76  * routines for interrogating which particle currently being considered by the
  77  * loop, which are common between all of the derived classes. */
  78 class c_loop_base {
  79         public:
  80                 /** The number of blocks in the x direction. */
  81                 const int nx;
  82                 /** The number of blocks in the y direction. */
  83                 const int ny;
  84                 /** The number of blocks in the z direction. */
  85                 const int nz;
  86                 /** A constant, set to the value of nx multiplied by ny, which
  87                  * is used in the routines that step through blocks in
  88                  * sequence. */
  89                 const int nxy;
  90                 /** A constant, set to the value of nx*ny*nz, which is used in
  91                  * the routines that step through blocks in sequence. */
  92                 const int nxyz;
  93                 /** The number of floating point numbers per particle in the
  94                  * associated container data structure. */
  95                 const int ps;
  96                 /** A pointer to the particle position information in the
  97                  * associated container data structure. */
  98                 double **p;
  99                 /** A pointer to the particle ID information in the associated
 100                  * container data structure. */
 101                 int **id;
 102                 /** A pointer to the particle counts in the associated
 103                  * container data structure. */
 104                 int *co;
 105                 /** The current x-index of the block under consideration by the
 106                  * loop. */
 107                 int i;
 108                 /** The current y-index of the block under consideration by the
 109                  * loop. */
 110                 int j;
 111                 /** The current z-index of the block under consideration by the
 112                  * loop. */
 113                 int k;
 114                 /** The current index of the block under consideration by the
 115                  * loop. */
 116                 int ijk;
 117                 /** The index of the particle under consideration within the current
 118                  * block. */
 119                 int q;
 120                 /** The constructor copies several necessary constants from the
 121                  * base container class.
 122                  * \param[in] con the container class to use. */
 123                 template<class c_class>
 124                 c_loop_base(c_class &con) : nx(con.nx), ny(con.ny), nz(con.nz),
 125                                             nxy(con.nxy), nxyz(con.nxyz), ps(con.ps),
 126                                             p(con.p), id(con.id), co(con.co) {}
 127                 /** Returns the position vector of the particle currently being
 128                  * considered by the loop.
 129                  * \param[out] (x,y,z) the position vector of the particle. */
 130                 inline void pos(double &x,double &y,double &z) {
 131                         double *pp=p[ijk]+ps*q;
 132                         x=*(pp++);y=*(pp++);z=*pp;
 133                 }
 134                 /** Returns the ID, position vector, and radius of the particle
 135                  * currently being considered by the loop.
 136                  * \param[out] pid the particle ID.
 137                  * \param[out] (x,y,z) the position vector of the particle.
 138                  * \param[out] r the radius of the particle. If no radius
 139                  *               information is available the default radius
 140                  *               value is returned. */
 141                 inline void pos(int &pid,double &x,double &y,double &z,double &r) {
 142                         pid=id[ijk][q];
 143                         double *pp=p[ijk]+ps*q;
 144                         x=*(pp++);y=*(pp++);z=*pp;
 145                         r=ps==3?default_radius:*(++pp);
 146                 }
 147                 /** Returns the x position of the particle currently being
 148                  * considered by the loop. */
 149                 inline double x() {return p[ijk][ps*q];}
 150                 /** Returns the y position of the particle currently being
 151                  * considered by the loop. */
 152                 inline double y() {return p[ijk][ps*q+1];}
 153                 /** Returns the z position of the particle currently being
 154                  * considered by the loop. */
 155                 inline double z() {return p[ijk][ps*q+2];}
 156                 /** Returns the ID of the particle currently being considered
 157                  * by the loop. */
 158                 inline int pid() {return id[ijk][q];}
 159 };
 160
 161 /** \brief Class for looping over all of the particles in a container.
 162  *
 163  * This is one of the simplest loop classes, that scans the computational
 164  * blocks in order, and scans all the particles within each block in order. */
 165 class c_loop_all : public c_loop_base {
 166         public:
 167                 /** The constructor copies several necessary constants from the
 168                  * base container class.
 169                  * \param[in] con the container class to use. */
 170                 template<class c_class>
 171                 c_loop_all(c_class &con) : c_loop_base(con) {}
 172                 /** Sets the class to consider the first particle.
 173                  * \return True if there is any particle to consider, false
 174                  * otherwise. */
 175                 inline bool start() {
 176                         i=j=k=ijk=q=0;
 177                         while(co[ijk]==0) if(!next_block()) return false;
 178                         return true;
 179                 }
 180                 /** Finds the next particle to test.
 181                  * \return True if there is another particle, false if no more
 182                  * particles are available. */
 183                 inline bool inc() {
 184                         q++;
 185                         if(q>=co[ijk]) {
 186                                 q=0;
 187                                 do {
 188                                         if(!next_block()) return false;
 189                                 } while(co[ijk]==0);
 190                         }
 191                         return true;
 192                 }
 193         private:
 194                 /** Updates the internal variables to find the next
 195                  * computational block with any particles.
 196                  * \return True if another block is found, false if there are
 197                  * no more blocks. */
 198                 inline bool next_block() {
 199                         ijk++;
 200                         i++;
 201                         if(i==nx) {
 202                                 i=0;j++;
 203                                 if(j==ny) {
 204                                         j=0;k++;
 205                                         if(ijk==nxyz) return false;
 206                                 }
 207                         }
 208                         return true;
 209                 }
 210 };
 211
 212 /** \brief Class for looping over a subset of particles in a container.
 213  *
 214  * This class can loop over a subset of particles in a certain geometrical
 215  * region within the container. The class can be set up to loop over a
 216  * rectangular box or sphere. It can also rectangular group of internal
 217  * computational blocks. */
 218 class c_loop_subset : public c_loop_base {
 219         public:
 220                 /** The current mode of operation, determining whether tests
 221                  * should be applied to particles to ensure they are within a
 222                  * certain geometrical object. */
 223                 c_loop_subset_mode mode;
 224                 /** The constructor copies several necessary constants from the
 225                  * base container class.
 226                  * \param[in] con the container class to use. */
 227                 template<class c_class>
 228                 c_loop_subset(c_class &con) : c_loop_base(con), ax(con.ax), ay(con.ay), az(con.az),
 229                         sx(con.bx-ax), sy(con.by-ay), sz(con.bz-az), xsp(con.xsp), ysp(con.ysp), zsp(con.zsp),
 230                         xperiodic(con.xperiodic), yperiodic(con.yperiodic), zperiodic(con.zperiodic) {}
 231                 void setup_sphere(double vx,double vy,double vz,double r,bool bounds_test=true);
 232                 void setup_box(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax,bool bounds_test=true);
 233                 void setup_intbox(int ai_,int bi_,int aj_,int bj_,int ak_,int bk_);
 234                 bool start();
 235                 /** Finds the next particle to test.
 236                  * \return True if there is another particle, false if no more
 237                  * particles are available. */
 238                 inline bool inc() {
 239                         do {
 240                                 q++;
 241                                 while(q>=co[ijk]) {q=0;if(!next_block()) return false;}
 242                         } while(mode!=no_check&&out_of_bounds());
 243                         return true;
 244                 }
 245         private:
 246                 const double ax,ay,az,sx,sy,sz,xsp,ysp,zsp;
 247                 const bool xperiodic,yperiodic,zperiodic;
 248                 double px,py,pz,apx,apy,apz;
 249                 double v0,v1,v2,v3,v4,v5;
 250                 int ai,bi,aj,bj,ak,bk;
 251                 int ci,cj,ck,di,dj,dk,inc1,inc2;
 252                 inline int step_mod(int a,int b) {return a>=0?a%b:b-1-(b-1-a)%b;}
 253                 inline int step_div(int a,int b) {return a>=0?a/b:-1+(a+1)/b;}
 254                 inline int step_int(double a) {return a<0?int(a)-1:int(a);}
 255                 void setup_common();
 256                 bool next_block();
 257                 bool out_of_bounds();
 258 };
 259
 260 /** \brief Class for looping over all of the particles specified in a
 261  * pre-assembled particle_order class.
 262  *
 263  * The particle_order class can be used to create a specific order of particles
 264  * within the container. This class can then loop over these particles in this
 265  * order. The class is particularly useful in cases where the ordering of the
 266  * output must match the ordering of particles as they were inserted into the
 267  * container. */
 268 class c_loop_order : public c_loop_base {
 269         public:
 270                 /** A reference to the ordering class to use. */
 271                 particle_order &vo;
 272                 /** A pointer to the current position in the ordering class. */
 273                 int *cp;
 274                 /** A pointer to the end position in the ordering class. */
 275                 int *op;
 276                 /** The constructor copies several necessary constants from the
 277                  * base class, and sets up a reference to the ordering class to
 278                  * use.
 279                  * \param[in] con the container class to use.
 280                  * \param[in] vo_ the ordering class to use. */
 281                 template<class c_class>
 282                 c_loop_order(c_class &con,particle_order &vo_)
 283                 : c_loop_base(con), vo(vo_), nx(con.nx), nxy(con.nxy) {}
 284                 /** Sets the class to consider the first particle.
 285                  * \return True if there is any particle to consider, false
 286                  * otherwise. */
 287                 inline bool start() {
 288                         cp=vo.o;op=vo.op;
 289                         if(cp!=op) {
 290                                 ijk=*(cp++);decode();
 291                                 q=*(cp++);
 292                                 return true;
 293                         } else return false;
 294                 }
 295                 /** Finds the next particle to test.
 296                  * \return True if there is another particle, false if no more
 297                  * particles are available. */
 298                 inline bool inc() {
 299                         if(cp==op) return false;
 300                         ijk=*(cp++);decode();
 301                         q=*(cp++);
 302                         return true;
 303                 }
 304         private:
 305                 /** The number of computational blocks in the x direction. */
 306                 const int nx;
 307                 /** The number of computational blocks in a z-slice. */
 308                 const int nxy;
 309                 /** Takes the current block index and computes indices in the
 310                  * x, y, and z directions. */
 311                 inline void decode() {
 312                         k=ijk/nxy;
 313                         int ijkt=ijk-nxy*k;
 314                         j=ijkt/nx;
 315                         i=ijkt-j*nx;
 316                 }
 317 };
 318
 319 /** \brief A class for looping over all particles in a container_periodic or
 320  * container_periodic_poly class.
 321  *
 322  * Since the container_periodic and container_periodic_poly classes have a
 323  * fundamentally different memory organization, the regular loop classes cannot
 324  * be used with them. */
 325 class c_loop_all_periodic : public c_loop_base {
 326         public:
 327                 /** The constructor copies several necessary constants from the
 328                  * base periodic container class.
 329                  * \param[in] con the periodic container class to use. */
 330                 template<class c_class>
 331                 c_loop_all_periodic(c_class &con) : c_loop_base(con), ey(con.ey), ez(con.ez), wy(con.wy), wz(con.wz),
 332                         ijk0(nx*(ey+con.oy*ez)), inc2(2*nx*con.ey+1) {}
 333                 /** Sets the class to consider the first particle.
 334                  * \return True if there is any particle to consider, false
 335                  * otherwise. */
 336                 inline bool start() {
 337                         i=0;
 338                         j=ey;
 339                         k=ez;
 340                         ijk=ijk0;
 341                         q=0;
 342                         while(co[ijk]==0) if(!next_block()) return false;
 343                         return true;
 344                 }
 345                 /** Finds the next particle to test.
 346                  * \return True if there is another particle, false if no more
 347                  * particles are available. */
 348                 inline bool inc() {
 349                         q++;
 350                         if(q>=co[ijk]) {
 351                                 q=0;
 352                                 do {
 353                                         if(!next_block()) return false;
 354                                 } while(co[ijk]==0);
 355                         }
 356                         return true;
 357                 }
 358         private:
 359                 /** The lower y index (inclusive) of the primary domain within
 360                  * the block structure. */
 361                 int ey;
 362                 /** The lower y index (inclusive) of the primary domain within
 363                  * the block structure. */
 364                 int ez;
 365                 /** The upper y index (exclusive) of the primary domain within
 366                  * the block structure. */
 367                 int wy;
 368                 /** The upper z index (exclusive) of the primary domain within
 369                  * the block structure. */
 370                 int wz;
 371                 /** The index of the (0,0,0) block within the block structure.
 372                  */
 373                 int ijk0;
 374                 /** A value to increase ijk by when the z index is increased.
 375                  */
 376                 int inc2;
 377                 /** Updates the internal variables to find the next
 378                  * computational block with any particles.
 379                  * \return True if another block is found, false if there are
 380                  * no more blocks. */
 381                 inline bool next_block() {
 382                         i++;
 383                         if(i==nx) {
 384                                 i=0;j++;
 385                                 if(j==wy) {
 386                                         j=ey;k++;
 387                                         if(k==wz) return false;
 388                                         ijk+=inc2;
 389                                 } else ijk++;
 390                         } else ijk++;
 391                         return true;
 392                 }
 393 };
 394
 395 /** \brief Class for looping over all of the particles specified in a
 396  * pre-assembled particle_order class, for use with container_periodic classes.
 397  *
 398  * The particle_order class can be used to create a specific order of particles
 399  * within the container. This class can then loop over these particles in this
 400  * order. The class is particularly useful in cases where the ordering of the
 401  * output must match the ordering of particles as they were inserted into the
 402  * container. */
 403 class c_loop_order_periodic : public c_loop_base {
 404         public:
 405                 /** A reference to the ordering class to use. */
 406                 particle_order &vo;
 407                 /** A pointer to the current position in the ordering class. */
 408                 int *cp;
 409                 /** A pointer to the end position in the ordering class. */
 410                 int *op;
 411                 /** The constructor copies several necessary constants from the
 412                  * base class, and sets up a reference to the ordering class to
 413                  * use.
 414                  * \param[in] con the container class to use.
 415                  * \param[in] vo_ the ordering class to use. */
 416                 template<class c_class>
 417                 c_loop_order_periodic(c_class &con,particle_order &vo_)
 418                 : c_loop_base(con), vo(vo_), nx(con.nx), oxy(con.nx*con.oy) {}
 419                 /** Sets the class to consider the first particle.
 420                  * \return True if there is any particle to consider, false
 421                  * otherwise. */
 422                 inline bool start() {
 423                         cp=vo.o;op=vo.op;
 424                         if(cp!=op) {
 425                                 ijk=*(cp++);decode();
 426                                 q=*(cp++);
 427                                 return true;
 428                         } else return false;
 429                 }
 430                 /** Finds the next particle to test.
 431                  * \return True if there is another particle, false if no more
 432                  * particles are available. */
 433                 inline bool inc() {
 434                         if(cp==op) return false;
 435                         ijk=*(cp++);decode();
 436                         q=*(cp++);
 437                         return true;
 438                 }
 439         private:
 440                 /** The number of computational blocks in the x direction. */
 441                 const int nx;
 442                 /** The number of computational blocks in a z-slice. */
 443                 const int oxy;
 444                 /** Takes the current block index and computes indices in the
 445                  * x, y, and z directions. */
 446                 inline void decode() {
 447                         k=ijk/oxy;
 448                         int ijkt=ijk-oxy*k;
 449                         j=ijkt/nx;
 450                         i=ijkt-j*nx;
 451                 }
 452 };
 453
 454 }
 455
 456 #endif