Chemical Data Processing Library C++ API - Version 1.1.1
MatrixAssignment.hpp
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1 /*
2  * MatrixAssignment.hpp
3  *
4  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
5  *
6  * This library is free software; you can redistribute it and/or
7  * modify it under the terms of the GNU Lesser General Public
8  * License as published by the Free Software Foundation; either
9  * version 2 of the License, or (at your option) any later version.
10  *
11  * This library is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
14  * Lesser General Public License for more details.
15  *
16  * You should have received a copy of the GNU Lesser General Public License
17  * along with this library; see the file COPYING. If not, write to
18  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
19  * Boston, MA 02111-1307, USA.
20  */
21 
27 #ifndef CDPL_MATH_MATRIXASSIGNMENT_HPP
28 #define CDPL_MATH_MATRIXASSIGNMENT_HPP
29 
30 #include <utility>
31 
32 #include "CDPL/Math/Check.hpp"
33 #include "CDPL/Math/CommonType.hpp"
34 #include "CDPL/Base/Exceptions.hpp"
35 
36 
37 namespace CDPL
38 {
39 
40  namespace Math
41  {
42 
43  template <typename E>
44  class MatrixExpression;
45 
46  template <template <typename T1, typename T2> class F, typename M, typename E>
48  {
50 
51  SizeType size1 = CDPL_MATH_CHECK_SIZE_EQUALITY(SizeType(m.getSize1()), SizeType(e().getSize1()), Base::SizeError);
52  SizeType size2 = CDPL_MATH_CHECK_SIZE_EQUALITY(SizeType(m.getSize2()), SizeType(e().getSize2()), Base::SizeError);
53 
54  typedef F<typename M::Reference, typename E::ValueType> FunctorType;
55 
56  for (SizeType i = 0; i < size1; i++)
57  for (SizeType j = 0; j < size2; j++)
58  FunctorType::apply(m(i, j), e()(i, j));
59  }
60 
61  template <template <typename T1, typename T2> class F, typename M, typename T>
62  void matrixAssignScalar(M& m, const T& t)
63  {
64  typedef F<typename M::Reference, T> FunctorType;
65  typedef typename M::SizeType SizeType;
66 
67  SizeType size1 = m.getSize1();
68  SizeType size2 = m.getSize2();
69 
70  for (SizeType i = 0; i < size1; i++)
71  for (SizeType j = 0; j < size2; j++)
72  FunctorType::apply(m(i, j), t);
73  }
74 
75  template <typename M, typename E>
77  {
79 
80  SizeType size1 = CDPL_MATH_CHECK_SIZE_EQUALITY(SizeType(m.getSize1()), SizeType(e().getSize1()), Base::SizeError);
81  SizeType size2 = CDPL_MATH_CHECK_SIZE_EQUALITY(SizeType(m.getSize2()), SizeType(e().getSize2()), Base::SizeError);
82 
83  for (SizeType i = 0; i < size1; i++)
84  for (SizeType j = 0; j < size2; j++)
85  std::swap(m(i, j), e()(i, j));
86  }
87  } // namespace Math
88 } // namespace CDPL
89 
90 #endif // CDPL_MATH_MATRIXASSIGNMENT_HPP
CDPL_MATH_CHECK_SIZE_EQUALITY
#define CDPL_MATH_CHECK_SIZE_EQUALITY(size1, size2, e)
Definition: Check.hpp:62
CDPL::Chem::CIPDescriptor::E
const unsigned int E
Specifies that the stereocenter has E configuration.
Definition: CIPDescriptor.hpp:96
CDPL::Math::CommonType::Type
std::common_type< T1, T2 >::type Type
Definition: CommonType.hpp:43
CommonType.hpp
Common type deduction.
CDPL::Math::matrixAssignScalar
void matrixAssignScalar(M &m, const T &t)
Definition: MatrixAssignment.hpp:62
CDPL::Math::MatrixExpression
Definition: Expression.hpp:76
CDPL::Base::SizeError
Thrown to indicate that the size of a (multidimensional) array is not correct.
Definition: Base/Exceptions.hpp:133
CDPL::Chem::AtomType::M
const unsigned int M
A generic type that covers any element that is a metal.
Definition: AtomType.hpp:637
CDPL::Chem::CIPDescriptor::m
const unsigned int m
Specifies that the stereocenter has m configuration.
Definition: CIPDescriptor.hpp:116
CDPL::Math::matrixAssignMatrix
void matrixAssignMatrix(M &m, const MatrixExpression< E > &e)
Definition: MatrixAssignment.hpp:47
CDPL::Chem::AtomType::T
const unsigned int T
Specifies Hydrogen (Tritium).
Definition: AtomType.hpp:67
Exceptions.hpp
Definition of exception classes.
CDPL
The namespace of the Chemical Data Processing Library.
Check.hpp
Definition of various preprocessor macros for error checking.
CDPL::Math::matrixSwap
void matrixSwap(M &m, MatrixExpression< E > &e)
Definition: MatrixAssignment.hpp:76
CDPL::Chem::AtomType::F
const unsigned int F
Specifies Fluorine.
Definition: AtomType.hpp:107