00001
00002
00003
00004
00005
00006
00007
00008
00009
00010
00011
00012
00013
00014
00015
00016
00017
00018
00019
00020
00021
00022
00023
00024
00025
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
00124
00125
00126