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atominfo.h
1 //
2 // atominfo.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.com>
7 // Maintainer: LPS
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27
28 #ifndef _chemistry_molecule_atominfo_h
29 #define _chemistry_molecule_atominfo_h
30
31 #include <string>
32 #include <map>
33 #include <vector>
34
35 #include <util/class/class.h>
36 #include <util/keyval/keyval.h>
37
38 namespace sc {
39
40 class Units;
41
45 class AtomInfo: public SavableState {
46 private:
47 enum { Nelement = 118, DefaultZ = 0 };
48
49 struct atom
50 {
51 int Z;
52 char *name;
53 char *symbol;
54 };
55
56 static struct atom elements_[Nelement];
57
58 std::map<std::string,int> name_to_Z_;
59 std::map<std::string,int> symbol_to_Z_;
60 std::map<int,std::string> Z_to_names_;
61 std::map<int,std::string> Z_to_symbols_;
62 std::map<int,double> Z_to_mass_;
63 std::map<int,double> Z_to_atomic_radius_;
64 std::map<int,double> Z_to_vdw_radius_;
65 std::map<int,double> Z_to_bragg_radius_;
66 std::map<int,double> Z_to_maxprob_radius_;
67 std::map<int,std::vector<double> > Z_to_rgb_;
68 std::map<int,double> Z_to_ip_;
69 double atomic_radius_scale_;
70 double vdw_radius_scale_;
71 double bragg_radius_scale_;
72 double maxprob_radius_scale_;
73
74 char *overridden_values_;
75
76 void load_library_values();
77 void override_library_values(const Ref<KeyVal> &keyval);
78 void load_values(const Ref<KeyVal>& keyval, int override);
79 void load_values(std::map<int,double>&,
80 double *scale, const char *keyword,
81 const Ref<KeyVal> &keyval, int override,
82 const Ref<Units> &);
83 void load_values(std::map<int,std::vector<double> >&,
84 const char *keyword,
85 const Ref<KeyVal> &keyval, int override);
86 void add_overridden_value(const char *assignment);
87 void initialize_names();
88 double lookup_value(const std::map<int,double>& values, int Z) const;
89 double lookup_array_value(const std::map<int,std::vector<double> >& values,
90 int Z, int i) const;
91 public:
92 AtomInfo();
93
173 AtomInfo(const Ref<KeyVal>&);
174 AtomInfo(StateIn&);
175 ~AtomInfo();
176 void save_data_state(StateOut& s);
177
179 double vdw_radius(int Z) const;
180 double bragg_radius(int Z) const;
181 double atomic_radius(int Z) const;
182 double maxprob_radius(int Z) const;
183
185 double ip(int Z) const;
186
188 double vdw_radius_scale() const { return vdw_radius_scale_; }
190 double bragg_radius_scale() const { return bragg_radius_scale_; }
192 double atomic_radius_scale() const { return atomic_radius_scale_; }
194 double maxprob_radius_scale() const { return maxprob_radius_scale_; }
195
198 double rgb(int Z, int color) const;
199 double red(int Z) const;
200 double green(int Z) const;
201 double blue(int Z) const;
202
204 double mass(int Z) const;
205
207 std::string name(int Z);
209 std::string symbol(int Z);
210
212 int string_to_Z(const std::string &, int allow_exceptions = 1);
213 };
214
215 }
216
217 #endif
218
219 // Local Variables:
220 // mode: c++
221 // c-file-style: "CLJ"
222 // End: