dercent.h

//
// dercent.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <cljanss@limitpt.com>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
 
#ifndef _chemistry_qc_basis_dercent_h
#define _chemistry_qc_basis_dercent_h
 
#include <chemistry/qc/basis/basis.h>
#include <vector>
 
namespace sc {
 
class DerivCenters {
  private:
    std::vector< std::pair<int, int> > centers_;   // sequence of {center,atom index} pairs (center = 0 .. 3)
    std::pair<int, int> omitted_center_;           // points out which center is skipped
  public:
    DerivCenters();
 
 
    void clear();
    void add_center(int center, int atom);
    void add_omitted(int center, int atom);
 
 
    int n() const { return centers_.size(); }
    int center(int i) const { return centers_.at(i).first; }
    int atom(int i) const { return centers_.at(i).second; }
    bool has_omitted_center() const { return omitted_center_.first >= 0; }
    int omitted_center() const { return omitted_center_.first; }
    int omitted_atom() const { return omitted_center_.second; }
    //}@
};
 
}
 
#endif
 
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