1 /* ----------------------------------------------------------------------
2     This is the
3 
4     ██╗     ██╗ ██████╗  ██████╗  ██████╗ ██╗  ██╗████████╗███████╗
5     ██║     ██║██╔════╝ ██╔════╝ ██╔════╝ ██║  ██║╚══██╔══╝██╔════╝
6     ██║     ██║██║  ███╗██║  ███╗██║  ███╗███████║   ██║   ███████╗
7     ██║     ██║██║   ██║██║   ██║██║   ██║██╔══██║   ██║   ╚════██║
8     ███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║  ██║   ██║   ███████║
9     ╚══════╝╚═╝ ╚═════╝  ╚═════╝  ╚═════╝ ╚═╝  ╚═╝   ╚═╝   ╚══════╝®
10 
11     DEM simulation engine, released by
12     DCS Computing Gmbh, Linz, Austria
13     http://www.dcs-computing.com, office@dcs-computing.com
14 
15     LIGGGHTS® is part of CFDEM®project:
16     http://www.liggghts.com | http://www.cfdem.com
17 
18     Core developer and main author:
19     Christoph Kloss, christoph.kloss@dcs-computing.com
20 
21     LIGGGHTS® is open-source, distributed under the terms of the GNU Public
22     License, version 2 or later. It is distributed in the hope that it will
23     be useful, but WITHOUT ANY WARRANTY; without even the implied warranty
24     of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have
25     received a copy of the GNU General Public License along with LIGGGHTS®.
26     If not, see http://www.gnu.org/licenses . See also top-level README
27     and LICENSE files.
28 
29     LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH,
30     the producer of the LIGGGHTS® software and the CFDEM®coupling software
31     See http://www.cfdem.com/terms-trademark-policy for details.
32 
33 -------------------------------------------------------------------------
34     Contributing author and copyright for this file:
35     (if not contributing author is listed, this file has been contributed
36     by the core developer)
37 
38     Copyright 2012-     DCS Computing GmbH, Linz
39     Copyright 2009-2012 JKU Linz
40 ------------------------------------------------------------------------- */
41 
42 #ifdef FIX_CLASS
43 
44 FixStyle(particletemplate/multiplespheres,FixTemplateMultiplespheres)
45 
46 #else
47 
48 #ifndef LMP_FIX_TEMPLATE_MULTIPLESPHERES_H
49 #define LMP_FIX_TEMPLATE_MULTIPLESPHERES_H
50 
51 #include "fix.h"
52 #include "fix_template_sphere.h"
53 #include "fix_property_atom.h"
54 
55 namespace PARTICLE_PACKING
56 {
57 
58 class MultipleSphere : public Sphere
59 {
60 public:
61     MultipleSphere() :
62         Sphere(),
63         type(0),
64         bond_random_id(0.0)
65     {}
66 
67     MultipleSphere(const double * const _x, const double _radius, const double _density, const int _id, const int _type, const double _bond_random_id) :
68         Sphere(_x, _radius, _density, _id),
69         type(_type),
70         bond_random_id(_bond_random_id)
71     {}
72 
73     int get_type() const
74     { return type; }
75 
76     double get_bond_random_id() const
77     { return bond_random_id; }
78 
79 private:
80     int type;
81     double bond_random_id;
82 };
83 
84 }
85 
86 namespace LAMMPS_NS {
87 
88 class FixTemplateMultiplespheres : public FixTemplateSphere {
89  public:
90 
91   FixTemplateMultiplespheres(class LAMMPS *, int, char **);
92   virtual ~FixTemplateMultiplespheres();
93 
94   virtual void post_create();
95   double max_r_bound();
96   double max_rad();
97   double min_rad();
98   int maxtype();
99   int mintype();
100   int number_spheres();
101   bool is_bonded()
102   { return bonded; }
103 
104   // single insertion
105   virtual void randomize_single();
106 
107   // multi insertion
108   virtual void init_ptilist(int n_random_max, const bool enforce_single = false, FixPropertyAtom * const fix_release = NULL);
109   void randomize_ptilist(int ,int ,int);
110   void direct_set_ptlist(const int i, const void * const data, const int distribution_groupbit, const int distorder);
111 
112   virtual void finalize_insertion() {}
113 
114   virtual unsigned int generate_hash();
115 
116   inline bool all_overlap_none()
117   { return no_overlap; }
118 
119   inline bool all_overlap_atleast_one_slightly()
120   { return overlap_slightly; }
121 
122   inline double get_bond_id(const int i) const
123   { return fix_bond_random_id ? fix_bond_random_id->vector_atom[i] : 0.0; }
124 
125  protected:
126 
127   // template calculations
128   virtual void calc_bounding_sphere();
129   virtual void calc_center_of_mass();
130   virtual void check_overlap();
131   virtual void print_info();
132 
133   // sqr distance from x_sphere[j] to xtest
134   double dist_sqr(int j,double *xtest);
135 
136   // generate random point in bbox
137   void generate_xtry(double *xtry);
138 
139   // number of spheres in template
140   int nspheres;
141 
142   // coords of each sphere with respect to center of mass
143   double **x_sphere;
144 
145   // radius of each sphere
146   double *r_sphere;
147 
148   // scale factor if read from a file
149   double scale_fact;
150 
151   // atom type might be variable if read from file
152   int *atom_type_sphere;
153 
154   // bounding box
155   double x_min[3], x_max[3];
156 
157   // bounding sphere - radius and coordinates with respect to com
158   double r_bound;
159   double x_bound[3];
160 
161   // radius of sphere with equal volume
162   double r_equiv;
163 
164   // number of tries for mc
165   int ntry;
166 
167   bool overlap_slightly;
168 
169   bool no_overlap;
170 
171   bool bonded;
172   class FixPropertyAtom *fix_bond_random_id;
173 };
174 
175 }
176 
177 #endif
178 #endif
179