density.h Source File

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: