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lammps/lib/voronoi/src/c_loops.hh
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// Voro++, a 3D cell-based Voronoi library
//
// Author : Chris H. Rycroft (LBL / UC Berkeley)
// Email : chr@alum.mit.edu
// Date : August 30th 2011
/** \file c_loops.hh
* \brief Header file for the loop classes. */
#ifndef VOROPP_C_LOOPS_HH
#define VOROPP_C_LOOPS_HH
#include "config.hh"
namespace voro {
/** A type associated with a c_loop_subset class, determining what type of
* geometrical region to loop over. */
enum c_loop_subset_mode {
sphere,
box,
no_check
};
/** \brief A class for storing ordering information when particles are added to
* a container.
*
* When particles are added to a container class, they are sorted into an
* internal computational grid of blocks. The particle_order class provides a
* mechanism for remembering which block particles were sorted into. The import
* and put routines in the container class have variants that also take a
* particle_order class. Each time they are called, they will store the block
* that the particle was sorted into, plus the position of the particle within
* the block. The particle_order class can used by the c_loop_order class to
* specifically loop over the particles that have their information stored
* within it. */
class particle_order {
public:
/** A pointer to the array holding the ordering. */
int *o;
/** A pointer to the next position in the ordering array in
* which to store an entry. */
int *op;
/** The current memory allocation for the class, set to the
* number of entries which can be stored. */
int size;
/** The particle_order constructor allocates memory to store the
* ordering information.
* \param[in] init_size the initial amount of memory to
* allocate. */
particle_order(int init_size=init_ordering_size)
: o(new int[init_size<<1]),op(o),size(init_size) {}
/** The particle_order destructor frees the dynamically allocated
* memory used to store the ordering information. */
~particle_order() {
delete [] o;
}
/** Adds a record to the order, corresponding to the memory
* address of where a particle was placed into the container.
* \param[in] ijk the block into which the particle was placed.
* \param[in] q the position within the block where the
* particle was placed. */
inline void add(int ijk,int q) {
if(op==o+size) add_ordering_memory();
*(op++)=ijk;*(op++)=q;
}
private:
void add_ordering_memory();
};
/** \brief Base class for looping over particles in a container.
*
* This class forms the base of all classes that can loop over a subset of
* particles in a contaner in some order. When initialized, it stores constants
* about the corresponding container geometry. It also contains a number of
* routines for interrogating which particle currently being considered by the
* loop, which are common between all of the derived classes. */
class c_loop_base {
public:
/** The number of blocks in the x direction. */
const int nx;
/** The number of blocks in the y direction. */
const int ny;
/** The number of blocks in the z direction. */
const int nz;
/** A constant, set to the value of nx multiplied by ny, which
* is used in the routines that step through blocks in
* sequence. */
const int nxy;
/** A constant, set to the value of nx*ny*nz, which is used in
* the routines that step through blocks in sequence. */
const int nxyz;
/** The number of floating point numbers per particle in the
* associated container data structure. */
const int ps;
/** A pointer to the particle position information in the
* associated container data structure. */
double **p;
/** A pointer to the particle ID information in the associated
* container data structure. */
int **id;
/** A pointer to the particle counts in the associated
* container data structure. */
int *co;
/** The current x-index of the block under consideration by the
* loop. */
int i;
/** The current y-index of the block under consideration by the
* loop. */
int j;
/** The current z-index of the block under consideration by the
* loop. */
int k;
/** The current index of the block under consideration by the
* loop. */
int ijk;
/** The index of the particle under consideration within the current
* block. */
int q;
/** The constructor copies several necessary constants from the
* base container class.
* \param[in] con the container class to use. */
template<class c_class>
c_loop_base(c_class &con) : nx(con.nx), ny(con.ny), nz(con.nz),
nxy(con.nxy), nxyz(con.nxyz), ps(con.ps),
p(con.p), id(con.id), co(con.co) {}
/** Returns the position vector of the particle currently being
* considered by the loop.
* \param[out] (x,y,z) the position vector of the particle. */
inline void pos(double &x,double &y,double &z) {
double *pp=p[ijk]+ps*q;
x=*(pp++);y=*(pp++);z=*pp;
}
/** Returns the ID, position vector, and radius of the particle
* currently being considered by the loop.
* \param[out] pid the particle ID.
* \param[out] (x,y,z) the position vector of the particle.
* \param[out] r the radius of the particle. If no radius
* information is available the default radius
* value is returned. */
inline void pos(int &pid,double &x,double &y,double &z,double &r) {
pid=id[ijk][q];
double *pp=p[ijk]+ps*q;
x=*(pp++);y=*(pp++);z=*pp;
r=ps==3?default_radius:*(++pp);
}
/** Returns the x position of the particle currently being
* considered by the loop. */
inline double x() {return p[ijk][ps*q];}
/** Returns the y position of the particle currently being
* considered by the loop. */
inline double y() {return p[ijk][ps*q+1];}
/** Returns the z position of the particle currently being
* considered by the loop. */
inline double z() {return p[ijk][ps*q+2];}
/** Returns the ID of the particle currently being considered
* by the loop. */
inline int pid() {return id[ijk][q];}
};
/** \brief Class for looping over all of the particles in a container.
*
* This is one of the simplest loop classes, that scans the computational
* blocks in order, and scans all the particles within each block in order. */
class c_loop_all : public c_loop_base {
public:
/** The constructor copies several necessary constants from the
* base container class.
* \param[in] con the container class to use. */
template<class c_class>
c_loop_all(c_class &con) : c_loop_base(con) {}
/** Sets the class to consider the first particle.
* \return True if there is any particle to consider, false
* otherwise. */
inline bool start() {
i=j=k=ijk=q=0;
while(co[ijk]==0) if(!next_block()) return false;
return true;
}
/** Finds the next particle to test.
* \return True if there is another particle, false if no more
* particles are available. */
inline bool inc() {
q++;
if(q>=co[ijk]) {
q=0;
do {
if(!next_block()) return false;
} while(co[ijk]==0);
}
return true;
}
private:
/** Updates the internal variables to find the next
* computational block with any particles.
* \return True if another block is found, false if there are
* no more blocks. */
inline bool next_block() {
ijk++;
i++;
if(i==nx) {
i=0;j++;
if(j==ny) {
j=0;k++;
if(ijk==nxyz) return false;
}
}
return true;
}
};
/** \brief Class for looping over a subset of particles in a container.
*
* This class can loop over a subset of particles in a certain geometrical
* region within the container. The class can be set up to loop over a
* rectangular box or sphere. It can also rectangular group of internal
* computational blocks. */
class c_loop_subset : public c_loop_base {
public:
/** The current mode of operation, determining whether tests
* should be applied to particles to ensure they are within a
* certain geometrical object. */
c_loop_subset_mode mode;
/** The constructor copies several necessary constants from the
* base container class.
* \param[in] con the container class to use. */
template<class c_class>
c_loop_subset(c_class &con) : c_loop_base(con), ax(con.ax), ay(con.ay), az(con.az),
sx(con.bx-ax), sy(con.by-ay), sz(con.bz-az), xsp(con.xsp), ysp(con.ysp), zsp(con.zsp),
xperiodic(con.xperiodic), yperiodic(con.yperiodic), zperiodic(con.zperiodic) {}
void setup_sphere(double vx,double vy,double vz,double r,bool bounds_test=true);
void setup_box(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax,bool bounds_test=true);
void setup_intbox(int ai_,int bi_,int aj_,int bj_,int ak_,int bk_);
bool start();
/** Finds the next particle to test.
* \return True if there is another particle, false if no more
* particles are available. */
inline bool inc() {
do {
q++;
while(q>=co[ijk]) {q=0;if(!next_block()) return false;}
} while(mode!=no_check&&out_of_bounds());
return true;
}
private:
const double ax,ay,az,sx,sy,sz,xsp,ysp,zsp;
const bool xperiodic,yperiodic,zperiodic;
double px,py,pz,apx,apy,apz;
double v0,v1,v2,v3,v4,v5;
int ai,bi,aj,bj,ak,bk,s;
int ci,cj,ck,di,dj,dk,inc1,inc2;
inline int step_mod(int a,int b) {return a>=0?a%b:b-1-(b-1-a)%b;}
inline int step_div(int a,int b) {return a>=0?a/b:-1+(a+1)/b;}
inline int step_int(double a) {return a<0?int(a)-1:int(a);}
void setup_common();
bool next_block();
bool out_of_bounds();
};
/** \brief Class for looping over all of the particles specified in a
* pre-assembled particle_order class.
*
* The particle_order class can be used to create a specific order of particles
* within the container. This class can then loop over these particles in this
* order. The class is particularly useful in cases where the ordering of the
* output must match the ordering of particles as they were inserted into the
* container. */
class c_loop_order : public c_loop_base {
public:
/** A reference to the ordering class to use. */
particle_order &vo;
/** A pointer to the current position in the ordering class. */
int *cp;
/** A pointer to the end position in the ordering class. */
int *op;
/** The constructor copies several necessary constants from the
* base class, and sets up a reference to the ordering class to
* use.
* \param[in] con the container class to use.
* \param[in] vo_ the ordering class to use. */
template<class c_class>
c_loop_order(c_class &con,particle_order &vo_)
: c_loop_base(con), vo(vo_), nx(con.nx), nxy(con.nxy) {}
/** Sets the class to consider the first particle.
* \return True if there is any particle to consider, false
* otherwise. */
inline bool start() {
cp=vo.o;op=vo.op;
if(cp!=op) {
ijk=*(cp++);decode();
q=*(cp++);
return true;
} else return false;
}
/** Finds the next particle to test.
* \return True if there is another particle, false if no more
* particles are available. */
inline bool inc() {
if(cp==op) return false;
ijk=*(cp++);decode();
q=*(cp++);
return true;
}
private:
/** The number of computational blocks in the x direction. */
const int nx;
/** The number of computational blocks in a z-slice. */
const int nxy;
/** Takes the current block index and computes indices in the
* x, y, and z directions. */
inline void decode() {
k=ijk/nxy;
int ijkt=ijk-nxy*k;
j=ijkt/nx;
i=ijkt-j*nx;
}
};
/** \brief A class for looping over all particles in a container_periodic or
* container_periodic_poly class.
*
* Since the container_periodic and container_periodic_poly classes have a
* fundamentally different memory organization, the regular loop classes cannot
* be used with them. */
class c_loop_all_periodic : public c_loop_base {
public:
/** The constructor copies several necessary constants from the
* base periodic container class.
* \param[in] con the periodic container class to use. */
template<class c_class>
c_loop_all_periodic(c_class &con) : c_loop_base(con), ey(con.ey), ez(con.ez), wy(con.wy), wz(con.wz),
ijk0(nx*(ey+con.oy*ez)), inc2(2*nx*con.ey+1) {}
/** Sets the class to consider the first particle.
* \return True if there is any particle to consider, false
* otherwise. */
inline bool start() {
i=0;
j=ey;
k=ez;
ijk=ijk0;
q=0;
while(co[ijk]==0) if(!next_block()) return false;
return true;
}
/** Finds the next particle to test.
* \return True if there is another particle, false if no more
* particles are available. */
inline bool inc() {
q++;
if(q>=co[ijk]) {
q=0;
do {
if(!next_block()) return false;
} while(co[ijk]==0);
}
return true;
}
private:
/** The lower y index (inclusive) of the primary domain within
* the block structure. */
int ey;
/** The lower y index (inclusive) of the primary domain within
* the block structure. */
int ez;
/** The upper y index (exclusive) of the primary domain within
* the block structure. */
int wy;
/** The upper z index (exclusive) of the primary domain within
* the block structure. */
int wz;
/** The index of the (0,0,0) block within the block structure.
*/
int ijk0;
/** A value to increase ijk by when the z index is increased.
*/
int inc2;
/** Updates the internal variables to find the next
* computational block with any particles.
* \return True if another block is found, false if there are
* no more blocks. */
inline bool next_block() {
i++;
if(i==nx) {
i=0;j++;
if(j==wy) {
j=ey;k++;
if(k==wz) return false;
ijk+=inc2;
} else ijk++;
} else ijk++;
return true;
}
};
/** \brief Class for looping over all of the particles specified in a
* pre-assembled particle_order class, for use with container_periodic classes.
*
* The particle_order class can be used to create a specific order of particles
* within the container. This class can then loop over these particles in this
* order. The class is particularly useful in cases where the ordering of the
* output must match the ordering of particles as they were inserted into the
* container. */
class c_loop_order_periodic : public c_loop_base {
public:
/** A reference to the ordering class to use. */
particle_order &vo;
/** A pointer to the current position in the ordering class. */
int *cp;
/** A pointer to the end position in the ordering class. */
int *op;
/** The constructor copies several necessary constants from the
* base class, and sets up a reference to the ordering class to
* use.
* \param[in] con the container class to use.
* \param[in] vo_ the ordering class to use. */
template<class c_class>
c_loop_order_periodic(c_class &con,particle_order &vo_)
: c_loop_base(con), vo(vo_), nx(con.nx), oxy(con.nx*con.oy) {}
/** Sets the class to consider the first particle.
* \return True if there is any particle to consider, false
* otherwise. */
inline bool start() {
cp=vo.o;op=vo.op;
if(cp!=op) {
ijk=*(cp++);decode();
q=*(cp++);
return true;
} else return false;
}
/** Finds the next particle to test.
* \return True if there is another particle, false if no more
* particles are available. */
inline bool inc() {
if(cp==op) return false;
ijk=*(cp++);decode();
q=*(cp++);
return true;
}
private:
/** The number of computational blocks in the x direction. */
const int nx;
/** The number of computational blocks in a z-slice. */
const int oxy;
/** Takes the current block index and computes indices in the
* x, y, and z directions. */
inline void decode() {
k=ijk/oxy;
int ijkt=ijk-oxy*k;
j=ijkt/nx;
i=ijkt-j*nx;
}
};
}
#endif
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