transform.h
00001 //
00002 // transform.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 #if defined(__GNUC__)
00029 #pragma interface
00030 #endif
00031
00032 #ifndef _chemistry_qc_basis_transform_h
00033 #define _chemistry_qc_basis_transform_h
00034
00035 namespace sc {
00036
00037 // ///////////////////////////////////////////////////////////////////////////
00038
00041 class SphericalTransformComponent {
00042 protected:
00043 double coef_;
00044 int a_, b_, c_, cartindex_, pureindex_;
00045
00046 public:
00048 int a() const { return a_; }
00050 int b() const { return b_; }
00052 int c() const { return c_; }
00054 int cartindex() const { return cartindex_; }
00056 int pureindex() const { return pureindex_; }
00058 double coef() const { return coef_; }
00059
00068 virtual void init(int a, int b, int c, double coef, int pureindex) =0;
00069 };
00070
00071 // ///////////////////////////////////////////////////////////////////////////
00072
00075 class SphericalTransform {
00076 protected:
00077 int n_;
00078 int l_;
00079 int subl_;
00080 SphericalTransformComponent *components_;
00081
00082 SphericalTransform();
00083
00091 SphericalTransform(int l, int subl = -1);
00092
00097 virtual void init();
00098
00099 public:
00100 virtual ~SphericalTransform();
00101
00103 void add(int a, int b, int c, double coef, int pureindex);
00104
00106 int cartindex(int i) const { return components_[i].cartindex(); }
00108 int pureindex(int i) const { return components_[i].pureindex(); }
00110 double coef(int i) const { return components_[i].coef(); }
00112 int a(int i) const { return components_[i].a(); }
00114 int b(int i) const { return components_[i].b(); }
00116 int c(int i) const { return components_[i].c(); }
00118 int l() const { return l_; }
00120 int n() const { return n_; }
00121
00124 virtual SphericalTransformComponent * new_components() = 0;
00125 };
00126
00128 class ISphericalTransform: public SphericalTransform {
00129 protected:
00130 ISphericalTransform();
00131 ISphericalTransform(int l,int subl=-1);
00132 void init();
00133 };
00134
00135 // ///////////////////////////////////////////////////////////////////////////
00136
00138 class SphericalTransformIter {
00139 private:
00140 int i_;
00141
00142 protected:
00143 const SphericalTransform *transform_;
00144
00145 public:
00146 SphericalTransformIter();
00147 SphericalTransformIter(const SphericalTransform*);
00148
00149 void begin() { i_ = 0; }
00150 void start() { begin(); }
00151 void next() { i_++; }
00152 int ready() { return i_ < transform_->n(); }
00153 operator int() { return ready(); }
00154 int l() { return transform_->l(); }
00155 int cartindex() { return transform_->cartindex(i_); }
00156 int pureindex() { return transform_->pureindex(i_); }
00157 int bfn() { return pureindex(); }
00158 double coef() { return transform_->coef(i_); }
00159 int a() { return transform_->a(i_); }
00160 int b() { return transform_->b(i_); }
00161 int c() { return transform_->c(i_); }
00162 int l(int i) { return i?(i==1?b():c()):a(); }
00163 int n() { return 2*l() + 1; }
00164 };
00165
00166 }
00167
00168 #endif
00169
00170 // Local Variables:
00171 // mode: c++
00172 // c-file-style: "ETS"
00173 // End:
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