Main Page Class Hierarchy Compound List File List Compound Members Related Pages

# density.h

    00001 //
    00002 // density.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_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 // Local Variables:
    00087 // mode: c++
    00088 // c-file-style: "CLJ"
    00089 // End: