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v_compute.hh
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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 v_compute.hh
8 * \brief Header file for the voro_compute template and related classes. */
9
10 #ifndef VOROPP_V_COMPUTE_HH
11 #define VOROPP_V_COMPUTE_HH
12
13 #include "config.hh"
14 #include "worklist.hh"
15 #include "cell.hh"
16
17 namespace voro {
18
19 /** \brief Structure for holding information about a particle.
20 *
21 * This small structure holds information about a single particle, and is used
22 * by several of the routines in the voro_compute template for passing
23 * information by reference between functions. */
24 struct particle_record {
25 /** The index of the block that the particle is within. */
26 int ijk;
27 /** The number of particle within its block. */
28 int l;
29 /** The x-index of the block. */
30 int di;
31 /** The y-index of the block. */
32 int dj;
33 /** The z-index of the block. */
34 int dk;
35 };
36
37 /** \brief Template for carrying out Voronoi cell computations. */
38 template <class c_class>
39 class voro_compute {
40 public:
41 /** A reference to the container class on which to carry out*/
42 c_class &con;
43 /** The size of an internal computational block in the x
44 * direction. */
45 const double boxx;
46 /** The size of an internal computational block in the y
47 * direction. */
48 const double boxy;
49 /** The size of an internal computational block in the z
50 * direction. */
51 const double boxz;
52 /** The inverse box length in the x direction, set to
53 * nx/(bx-ax). */
54 const double xsp;
55 /** The inverse box length in the y direction, set to
56 * ny/(by-ay). */
57 const double ysp;
58 /** The inverse box length in the z direction, set to
59 * nz/(bz-az). */
60 const double zsp;
61 /** The number of boxes in the x direction for the searching mask. */
62 const int hx;
63 /** The number of boxes in the y direction for the searching mask. */
64 const int hy;
65 /** The number of boxes in the z direction for the searching mask. */
66 const int hz;
67 /** A constant, set to the value of hx multiplied by hy, which
68 * is used in the routines which step through mask boxes in
69 * sequence. */
70 const int hxy;
71 /** A constant, set to the value of hx*hy*hz, which is used in
72 * the routines which step through mask boxes in sequence. */
73 const int hxyz;
74 /** The number of floating point entries to store for each
75 * particle. */
76 const int ps;
77 /** This array holds the numerical IDs of each particle in each
78 * computational box. */
79 int **id;
80 /** A two dimensional array holding particle positions. For the
81 * derived container_poly class, this also holds particle
82 * radii. */
83 double **p;
84 /** An array holding the number of particles within each
85 * computational box of the container. */
86 int *co;
87 voro_compute(c_class &con_,int hx_,int hy_,int hz_);
88 /** The class destructor frees the dynamically allocated memory
89 * for the mask and queue. */
90 ~voro_compute() {
91 delete [] qu;
92 delete [] mask;
93 }
94 template<class v_cell>
95 bool compute_cell(v_cell &c,int ijk,int s,int ci,int cj,int ck);
96 void find_voronoi_cell(double x,double y,double z,int ci,int cj,int ck,int ijk,particle_record &w,double &mrs);
97 private:
98 /** A constant set to boxx*boxx+boxy*boxy+boxz*boxz, which is
99 * frequently used in the computation. */
100 const double bxsq;
101 /** This sets the current value being used to mark tested blocks
102 * in the mask. */
103 unsigned int mv;
104 /** The current size of the search list. */
105 int qu_size;
106 /** A pointer to the array of worklists. */
107 const unsigned int *wl;
108 /** An pointer to the array holding the minimum distances
109 * associated with the worklists. */
110 double *mrad;
111 /** This array is used during the cell computation to determine
112 * which blocks have been considered. */
113 unsigned int *mask;
114 /** An array is used to store the queue of blocks to test
115 * during the Voronoi cell computation. */
116 int *qu;
117 /** A pointer to the end of the queue array, used to determine
118 * when the queue is full. */
119 int *qu_l;
120 template<class v_cell>
121 bool corner_test(v_cell &c,double xl,double yl,double zl,double xh,double yh,double zh);
122 template<class v_cell>
123 inline bool edge_x_test(v_cell &c,double x0,double yl,double zl,double x1,double yh,double zh);
124 template<class v_cell>
125 inline bool edge_y_test(v_cell &c,double xl,double y0,double zl,double xh,double y1,double zh);
126 template<class v_cell>
127 inline bool edge_z_test(v_cell &c,double xl,double yl,double z0,double xh,double yh,double z1);
128 template<class v_cell>
129 inline bool face_x_test(v_cell &c,double xl,double y0,double z0,double y1,double z1);
130 template<class v_cell>
131 inline bool face_y_test(v_cell &c,double x0,double yl,double z0,double x1,double z1);
132 template<class v_cell>
133 inline bool face_z_test(v_cell &c,double x0,double y0,double zl,double x1,double y1);
134 bool compute_min_max_radius(int di,int dj,int dk,double fx,double fy,double fz,double gx,double gy,double gz,double& crs,double mrs);
135 bool compute_min_radius(int di,int dj,int dk,double fx,double fy,double fz,double mrs);
136 inline void add_to_mask(int ei,int ej,int ek,int *&qu_e);
137 inline void scan_bits_mask_add(unsigned int q,unsigned int *mijk,int ei,int ej,int ek,int *&qu_e);
138 inline void scan_all(int ijk,double x,double y,double z,int di,int dj,int dk,particle_record &w,double &mrs);
139 void add_list_memory(int*& qu_s,int*& qu_e);
140 /** Resets the mask in cases where the mask counter wraps
141 * around. */
142 inline void reset_mask() {
143 for(unsigned int *mp(mask);mp<mask+hxyz;mp++) *mp=0;
144 }
145 };
146
147 }
148
149 #endif
voro::particle_record::dk
int dk
Definition: v_compute.hh:34
voro::voro_compute::find_voronoi_cell
void find_voronoi_cell(double x, double y, double z, int ci, int cj, int ck, int ijk, particle_record &w, double &mrs)
Definition: v_compute.cc:71
voro::voro_compute::compute_cell
bool compute_cell(v_cell &c, int ijk, int s, int ci, int cj, int ck)
Definition: v_compute.cc:291
voro::voro_compute::hxy
const int hxy
Definition: v_compute.hh:70
voro::particle_record
Structure for holding information about a particle.
Definition: v_compute.hh:24
voro::voro_compute::xsp
const double xsp
Definition: v_compute.hh:54
voro::voro_compute::boxz
const double boxz
Definition: v_compute.hh:51
voro::voro_compute::co
int * co
Definition: v_compute.hh:86
cell.hh
Header file for the voronoicell and related classes.
config.hh
Master configuration file for setting various compile-time options.
voro::voro_compute::ysp
const double ysp
Definition: v_compute.hh:57
voro::voro_compute::hxyz
const int hxyz
Definition: v_compute.hh:73
voro::voro_compute::~voro_compute
~voro_compute()
Definition: v_compute.hh:90
voro::voro_compute::voro_compute
voro_compute(c_class &con_, int hx_, int hy_, int hz_)
Definition: v_compute.cc:23
voro::voro_compute::con
c_class & con
Definition: v_compute.hh:42
voro::voro_compute::zsp
const double zsp
Definition: v_compute.hh:60
voro::particle_record::di
int di
Definition: v_compute.hh:30
voro::voro_compute::hz
const int hz
Definition: v_compute.hh:66
voro::voro_compute::p
double ** p
Definition: v_compute.hh:83
voro::particle_record::ijk
int ijk
Definition: v_compute.hh:26
voro::voro_compute::ps
const int ps
Definition: v_compute.hh:76
voro::particle_record::l
int l
Definition: v_compute.hh:28
voro::voro_compute::boxx
const double boxx
Definition: v_compute.hh:45
voro::voro_compute::hx
const int hx
Definition: v_compute.hh:62
voro::voro_compute::boxy
const double boxy
Definition: v_compute.hh:48
voro::voro_compute
Template for carrying out Voronoi cell computations.
Definition: v_compute.hh:39
voro::voro_compute::id
int ** id
Definition: v_compute.hh:79
voro::particle_record::dj
int dj
Definition: v_compute.hh:32
worklist.hh
Header file for setting constants used in the block worklists that are used during cell computation...
voro::voro_compute::hy
const int hy
Definition: v_compute.hh:64