atominfo.h
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 <util/class/class.h>
00032 #include <util/keyval/keyval.h>
00033
00034 namespace sc {
00035
00036 class Units;
00037
00041 class AtomInfo: public SavableState {
00042 private:
00043 enum { MaxZ = 107+1 };
00044
00045 struct atomname
00046 {
00047 char *name;
00048 char *symbol;
00049 };
00050
00051 static struct atomname names_[MaxZ];
00052 double mass_[MaxZ];
00053 double atomic_radius_[MaxZ];
00054 double vdw_radius_[MaxZ];
00055 double bragg_radius_[MaxZ];
00056 double maxprob_radius_[MaxZ];
00057 double rgb_[MaxZ][3];
00058 double ip_[MaxZ];
00059 double atomic_radius_scale_;
00060 double vdw_radius_scale_;
00061 double bragg_radius_scale_;
00062 double maxprob_radius_scale_;
00063
00064 char *overridden_values_;
00065
00066 void load_library_values();
00067 void override_library_values(const Ref<KeyVal> &keyval);
00068 void load_values(const Ref<KeyVal>& keyval, int override);
00069 void load_values(double *array, double *scale, const char *keyword,
00070 const Ref<KeyVal> &keyval, int override,
00071 const Ref<Units> &);
00072 void load_values(double array[][3], const char *keyword,
00073 const Ref<KeyVal> &keyval, int override);
00074 void add_overridden_value(const char *assignment);
00075 public:
00076 AtomInfo();
00077 AtomInfo(const Ref<KeyVal>&);
00078 AtomInfo(StateIn&);
00079 ~AtomInfo();
00080 void save_data_state(StateOut& s);
00081
00083 double vdw_radius(int Z) const { return vdw_radius_[Z]*vdw_radius_scale_; }
00084 double bragg_radius(int Z) const { return bragg_radius_[Z]*bragg_radius_scale_; }
00085 double atomic_radius(int Z) const { return atomic_radius_[Z]*atomic_radius_scale_; }
00086 double maxprob_radius(int Z) const { return maxprob_radius_[Z]*maxprob_radius_scale_; }
00087
00089 double ip(int Z) const { return ip_[Z]; }
00090
00092 double vdw_radius_scale() const { return vdw_radius_scale_; }
00094 double bragg_radius_scale() const { return bragg_radius_scale_; }
00096 double atomic_radius_scale() const { return atomic_radius_scale_; }
00098 double maxprob_radius_scale() const { return maxprob_radius_scale_; }
00099
00102 double rgb(int Z, int color) const { return rgb_[Z][color]; }
00103 double red(int Z) const { return rgb_[Z][0]; }
00104 double green(int Z) const { return rgb_[Z][1]; }
00105 double blue(int Z) const { return rgb_[Z][2]; }
00106
00108 double mass(int Z) const { return mass_[Z]; }
00109
00111 static const char *name(int Z) { return names_[Z].name; }
00113 static const char *symbol(int Z) { return names_[Z].symbol; }
00114
00116 static int string_to_Z(const char *, int allow_exceptions = 1);
00117 };
00118
00119 }
00120
00121 #endif
00122
00123 // Local Variables:
00124 // mode: c++
00125 // c-file-style: "CLJ"
00126 // End:
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