Voro++: unitcell.hh Source File

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unitcell.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 unitcell.hh
8 * \brief Header file for the unitcell class. */
9
10 #ifndef VOROPP_UNITCELL_HH
11 #define VOROPP_UNITCELL_HH
12
13 #include <vector>
14
15 #include "config.hh"
16 #include "cell.hh"
17
18 namespace voro {
19
20 /** \brief Class for computation of the unit Voronoi cell associated with
21 * a 3D non-rectangular periodic domain. */
22 class unitcell {
23 public:
24 /** The x coordinate of the first vector defining the periodic
25 * domain. */
26 const double bx;
27 /** The x coordinate of the second vector defining the periodic
28 * domain. */
29 const double bxy;
30 /** The y coordinate of the second vector defining the periodic
31 * domain. */
32 const double by;
33 /** The x coordinate of the third vector defining the periodic
34 * domain. */
35 const double bxz;
36 /** The y coordinate of the third vector defining the periodic
37 * domain. */
38 const double byz;
39 /** The z coordinate of the third vector defining the periodic
40 * domain. */
41 const double bz;
42 /** The computed unit Voronoi cell corresponding the given
43 * 3D non-rectangular periodic domain geometry. */
44 voronoicell unit_voro;
45 unitcell(double bx_,double bxy_,double by_,double bxz_,double byz_,double bz_);
46 /** Draws an outline of the domain in Gnuplot format.
47 * \param[in] filename the filename to write to. */
48 inline void draw_domain_gnuplot(const char* filename) {
49 FILE *fp(safe_fopen(filename,"w"));
50 draw_domain_gnuplot(fp);
51 fclose(fp);
52 }
53 void draw_domain_gnuplot(FILE *fp=stdout);
54 /** Draws an outline of the domain in Gnuplot format.
55 * \param[in] filename the filename to write to. */
56 inline void draw_domain_pov(const char* filename) {
57 FILE *fp(safe_fopen(filename,"w"));
58 draw_domain_pov(fp);
59 fclose(fp);
60 }
61 void draw_domain_pov(FILE *fp=stdout);
62 bool intersects_image(double dx,double dy,double dz,double &vol);
63 void images(std::vector<int> &vi,std::vector<double> &vd);
64 protected:
65 /** The maximum y-coordinate that could possibly cut the
66 * computed unit Voronoi cell. */
67 double max_uv_y;
68 /** The maximum z-coordinate that could possibly cut the
69 * computed unit Voronoi cell. */
70 double max_uv_z;
71 private:
72 inline void unit_voro_apply(int i,int j,int k);
73 bool unit_voro_intersect(int l);
74 inline bool unit_voro_test(int i,int j,int k);
75 };
76
77 }
78
79 #endif
voro::unitcell::bz
const double bz
Definition: unitcell.hh:41
voro::unitcell::bx
const double bx
Definition: unitcell.hh:26
voro::unitcell::byz
const double byz
Definition: unitcell.hh:38
voro::unitcell::unit_voro
voronoicell unit_voro
Definition: unitcell.hh:44
cell.hh
Header file for the voronoicell and related classes.
config.hh
Master configuration file for setting various compile-time options.
voro::unitcell::images
void images(std::vector< int > &vi, std::vector< double > &vd)
Definition: unitcell.cc:122
voro::unitcell::unitcell
unitcell(double bx_, double bxy_, double by_, double bxz_, double byz_, double bz_)
Definition: unitcell.cc:26
voro::unitcell
Class for computation of the unit Voronoi cell associated with a 3D non-rectangular periodic domain...
Definition: unitcell.hh:22
voro::unitcell::draw_domain_pov
void draw_domain_pov(const char *filename)
Definition: unitcell.hh:56
voro::unitcell::max_uv_y
double max_uv_y
Definition: unitcell.hh:67
voro::unitcell::by
const double by
Definition: unitcell.hh:32
voro::unitcell::intersects_image
bool intersects_image(double dx, double dy, double dz, double &vol)
Definition: unitcell.cc:101
voro::unitcell::max_uv_z
double max_uv_z
Definition: unitcell.hh:70
voro::unitcell::bxy
const double bxy
Definition: unitcell.hh:29
voro::voronoicell
Extension of the voronoicell_base class to represent a Voronoi cell without neighbor information...
Definition: cell.hh:300
voro::unitcell::bxz
const double bxz
Definition: unitcell.hh:35
voro::unitcell::draw_domain_gnuplot
void draw_domain_gnuplot(const char *filename)
Definition: unitcell.hh:48