orbital.h Source File

00001 //
00002 // orbital.h
00003 //
00004 // Copyright (C) 1997 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_orbital_h
00029 #define _chemistry_qc_wfn_orbital_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <math/isosurf/volume.h>
00036 #include <chemistry/qc/wfn/obwfn.h>
00037 
00038 namespace sc {
00039 
00040 class Orbital: public Volume {
00041   protected:
00042     Ref<OneBodyWavefunction> wfn_;
00043     int orbital_;
00044 
00045     virtual void compute();
00046   public:
00047     Orbital(const Ref<KeyVal>&);
00048     Orbital(const Ref<OneBodyWavefunction>&, int orbital);
00049     ~Orbital();
00050     virtual void boundingbox(double valuemin,
00051                              double valuemax,
00052                              SCVector3& p1, SCVector3& p2);
00053 };
00054 
00055 }
00056 
00057 #endif
00058 
00059 // Local Variables:
00060 // mode: c++
00061 // c-file-style: "CLJ"
00062 // End: