MPQC 2.3.1
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00001 // 00002 // atominfo.h 00003 // 00004 // Copyright (C) 1996 Limit Point Systems, Inc. 00005 // 00006 // Author: Curtis Janssen <cljanss@limitpt.com> 00007 // Maintainer: LPS 00008 // 00009 // This file is part of the SC Toolkit. 00010 // 00011 // The SC Toolkit is free software; you can redistribute it and/or modify 00012 // it under the terms of the GNU Library General Public License as published by 00013 // the Free Software Foundation; either version 2, or (at your option) 00014 // any later version. 00015 // 00016 // The SC Toolkit is distributed in the hope that it will be useful, 00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of 00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00019 // GNU Library General Public License for more details. 00020 // 00021 // You should have received a copy of the GNU Library General Public License 00022 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to 00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. 00024 // 00025 // The U.S. Government is granted a limited license as per AL 91-7. 00026 // 00027 00028 #ifndef _chemistry_molecule_atominfo_h 00029 #define _chemistry_molecule_atominfo_h 00030 00031 #include <string> 00032 #include <map> 00033 #include <vector> 00034 00035 #include <util/class/class.h> 00036 #include <util/keyval/keyval.h> 00037 00038 namespace sc { 00039 00040 class Units; 00041 00045 class AtomInfo: public SavableState { 00046 private: 00047 enum { Nelement = 118, DefaultZ = 0 }; 00048 00049 struct atom 00050 { 00051 int Z; 00052 char *name; 00053 char *symbol; 00054 }; 00055 00056 static struct atom elements_[Nelement]; 00057 00058 std::map<std::string,int> name_to_Z_; 00059 std::map<std::string,int> symbol_to_Z_; 00060 std::map<int,std::string> Z_to_names_; 00061 std::map<int,std::string> Z_to_symbols_; 00062 std::map<int,double> Z_to_mass_; 00063 std::map<int,double> Z_to_atomic_radius_; 00064 std::map<int,double> Z_to_vdw_radius_; 00065 std::map<int,double> Z_to_bragg_radius_; 00066 std::map<int,double> Z_to_maxprob_radius_; 00067 std::map<int,std::vector<double> > Z_to_rgb_; 00068 std::map<int,double> Z_to_ip_; 00069 double atomic_radius_scale_; 00070 double vdw_radius_scale_; 00071 double bragg_radius_scale_; 00072 double maxprob_radius_scale_; 00073 00074 char *overridden_values_; 00075 00076 void load_library_values(); 00077 void override_library_values(const Ref<KeyVal> &keyval); 00078 void load_values(const Ref<KeyVal>& keyval, int override); 00079 void load_values(std::map<int,double>&, 00080 double *scale, const char *keyword, 00081 const Ref<KeyVal> &keyval, int override, 00082 const Ref<Units> &); 00083 void load_values(std::map<int,std::vector<double> >&, 00084 const char *keyword, 00085 const Ref<KeyVal> &keyval, int override); 00086 void add_overridden_value(const char *assignment); 00087 void initialize_names(); 00088 double lookup_value(const std::map<int,double>& values, int Z) const; 00089 double lookup_array_value(const std::map<int,std::vector<double> >& values, 00090 int Z, int i) const; 00091 public: 00092 AtomInfo(); 00093 00173 AtomInfo(const Ref<KeyVal>&); 00174 AtomInfo(StateIn&); 00175 ~AtomInfo(); 00176 void save_data_state(StateOut& s); 00177 00179 double vdw_radius(int Z) const; 00180 double bragg_radius(int Z) const; 00181 double atomic_radius(int Z) const; 00182 double maxprob_radius(int Z) const; 00183 00185 double ip(int Z) const; 00186 00188 double vdw_radius_scale() const { return vdw_radius_scale_; } 00190 double bragg_radius_scale() const { return bragg_radius_scale_; } 00192 double atomic_radius_scale() const { return atomic_radius_scale_; } 00194 double maxprob_radius_scale() const { return maxprob_radius_scale_; } 00195 00198 double rgb(int Z, int color) const; 00199 double red(int Z) const; 00200 double green(int Z) const; 00201 double blue(int Z) const; 00202 00204 double mass(int Z) const; 00205 00207 std::string name(int Z); 00209 std::string symbol(int Z); 00210 00212 int string_to_Z(const std::string &, int allow_exceptions = 1); 00213 }; 00214 00215 } 00216 00217 #endif 00218 00219 // Local Variables: 00220 // mode: c++ 00221 // c-file-style: "CLJ" 00222 // End: