dercent.h

00001 //
00002 // dercent.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 #ifdef __GNUC__
00029 #pragma interface
00030 #endif
00031 
00032 #ifndef _chemistry_qc_basis_dercent_h
00033 #define _chemistry_qc_basis_dercent_h
00034 
00035 #include <chemistry/qc/basis/basis.h>
00036 
00037 namespace sc {
00038 
00041 class DerivCenters {
00042   private:
00043     int center_[4];
00044     int atom_[4];
00045     int ncenter_;
00046     int omitted_center_;
00047     int omitted_atom_;
00048   public:
00050     DerivCenters();
00051 
00053 
00054 
00055     void clear();
00061     void add_center(int center, const Ref<GaussianBasisSet> &bs, int shell);
00066     void add_center(int center, int atom);
00072     void add_omitted(int center, const Ref<GaussianBasisSet> &bs, int shell);
00077     void add_omitted(int center, int atom);
00079 
00081 
00082 
00083     int n() const { return ncenter_; }
00087     int center(int i) const { return center_[i]; }
00091     int atom(int i) const { return atom_[i]; }
00094     int has_omitted_center() const { return omitted_center_ >= 0; }
00097     int omitted_center() const { return omitted_center_; }
00100     int omitted_atom() const { return omitted_atom_; }
00101     //}@
00102 };
00103 
00104 }
00105 
00106 #endif
00107 
00108 // Local Variables:
00109 // mode: c++
00110 // c-file-style: "CLJ"
00111 // End:

Generated at Mon Dec 3 23:23:35 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.