dercent.h Source File

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:
00051     DerivCenters();
00053     void clear();
00055     void add_center(int center, const Ref<GaussianBasisSet> &, int shell);
00057     void add_omitted(int center, const Ref<GaussianBasisSet> &, int shell);
00059     void add_center(int center, int atom);
00061     void add_omitted(int center, int atom);
00062 
00064     int n() const { return ncenter_; }
00066     int center(int i) const { return center_[i]; }
00068     int atom(int i) const { return atom_[i]; }
00070     int omitted_center() const { return omitted_center_; }
00072     int has_omitted_center() const { return omitted_center_ >= 0; }
00074     int omitted_atom() const { return omitted_atom_; }
00075 };
00076 
00077 }
00078 
00079 #endif
00080 
00081 // Local Variables:
00082 // mode: c++
00083 // c-file-style: "CLJ"
00084 // End: