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orbital.h
1 //
2 // orbital.h
3 //
4 // Copyright (C) 1997 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.com>
7 // Maintainer: LPS
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27
28 #ifndef _chemistry_qc_wfn_orbital_h
29 #define _chemistry_qc_wfn_orbital_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <math/isosurf/volume.h>
36 #include <chemistry/qc/wfn/obwfn.h>
37
38 namespace sc {
39
40 class Orbital: public Volume {
41 protected:
42 Ref<OneBodyWavefunction> wfn_;
43 int orbital_;
44
45 virtual void compute();
46 public:
47 Orbital(const Ref<KeyVal>&);
48 Orbital(const Ref<OneBodyWavefunction>&, int orbital);
49 ~Orbital();
50 virtual void boundingbox(double valuemin,
51 double valuemax,
52 SCVector3& p1, SCVector3& p2);
53 };
54
55 }
56
57 #endif
58
59 // Local Variables:
60 // mode: c++
61 // c-file-style: "CLJ"
62 // End: