density.h
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00028 #ifndef _chemistry_qc_wfn_density_h
00029 #define _chemistry_qc_wfn_density_h
00030
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034
00035 #include <math/isosurf/volume.h>
00036 #include <chemistry/qc/wfn/wfn.h>
00037 #include <chemistry/molecule/molrender.h>
00038
00039 namespace sc {
00040
00041 class ElectronDensity: public Volume {
00042 protected:
00043 Ref<Wavefunction> wfn_;
00044 virtual void compute();
00045 public:
00046 ElectronDensity(const Ref<KeyVal>&);
00047 ElectronDensity(const Ref<Wavefunction>&);
00048 ~ElectronDensity();
00049 virtual void boundingbox(double valuemin,
00050 double valuemax,
00051 SCVector3& p1, SCVector3& p2);
00052 };
00053
00054 class DensityColorizer: public MoleculeColorizer {
00055 protected:
00056 Ref<Wavefunction> wfn_;
00057 double scale_;
00058 double reference_;
00059 int have_scale_;
00060 int have_reference_;
00061 public:
00062 DensityColorizer(const Ref<KeyVal>&);
00063 ~DensityColorizer();
00064
00065 void colorize(const Ref<RenderedPolygons> &);
00066 };
00067
00068 class GradDensityColorizer: public MoleculeColorizer {
00069 protected:
00070 Ref<Wavefunction> wfn_;
00071 double scale_;
00072 double reference_;
00073 int have_scale_;
00074 int have_reference_;
00075 public:
00076 GradDensityColorizer(const Ref<KeyVal>&);
00077 ~GradDensityColorizer();
00078
00079 void colorize(const Ref<RenderedPolygons> &);
00080 };
00081
00082 }
00083
00084 #endif
00085
00086
00087
00088
00089
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