Chemical Data Processing Library C++ API - Version 1.1.1
GaussianShapeAlignmentStartGenerator.hpp
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1 /*
2  * GaussianShapeAlignmentStartGenerator.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_SHAPE_GAUSSIANSHAPEALIGNMENTSTARTGENERATOR_HPP
30 #define CDPL_SHAPE_GAUSSIANSHAPEALIGNMENTSTARTGENERATOR_HPP
31 
32 #include <cstddef>
33 
34 #include "CDPL/Shape/APIPrefix.hpp"
36 #include "CDPL/Math/Matrix.hpp"
37 
38 
39 namespace CDPL
40 {
41 
42  namespace Shape
43  {
44 
45  class GaussianShape;
46  class GaussianShapeFunction;
47 
49  {
50 
51  public:
53 
54  virtual unsigned int setupReference(GaussianShapeFunction& func, Math::Matrix4D& xform) const;
55 
56  virtual unsigned int setupAligned(GaussianShapeFunction& func, Math::Matrix4D& xform) const;
57 
58  virtual void setReference(const GaussianShapeFunction& ref_shape_func, unsigned int sym_class) = 0;
59 
60  virtual bool generate(const GaussianShapeFunction& func, unsigned int sym_class) = 0;
61 
62  virtual std::size_t getNumStartTransforms() const = 0;
63 
64  virtual std::size_t getNumStartSubTransforms() const = 0;
65 
66  virtual const QuaternionTransformation& getStartTransform(std::size_t idx) const = 0;
67  };
68  } // namespace Shape
69 } // namespace CDPL
70 
71 #endif // CDPL_SHAPE_GAUSSIANSHAPEALIGNMENTSTARTGENERATOR_HPP
CDPL::Shape::GaussianShapeAlignmentStartGenerator
Definition: GaussianShapeAlignmentStartGenerator.hpp:49
CMatrix< double, 4, 4 >
CDPL::Shape::GaussianShapeAlignmentStartGenerator::~GaussianShapeAlignmentStartGenerator
virtual ~GaussianShapeAlignmentStartGenerator()
Definition: GaussianShapeAlignmentStartGenerator.hpp:52
CDPL::Shape::GaussianShapeAlignmentStartGenerator::generate
virtual bool generate(const GaussianShapeFunction &func, unsigned int sym_class)=0
QuaternionTransformation.hpp
Definition of the type CDPL::Shape::QuaternionTransformation.
CDPL::Shape::GaussianShapeAlignmentStartGenerator::getNumStartSubTransforms
virtual std::size_t getNumStartSubTransforms() const =0
CDPL::Shape::GaussianShapeAlignmentStartGenerator::getStartTransform
virtual const QuaternionTransformation & getStartTransform(std::size_t idx) const =0
CDPL::Math::CVector
Definition: Vector.hpp:1053
CDPL::Shape::GaussianShapeAlignmentStartGenerator::getNumStartTransforms
virtual std::size_t getNumStartTransforms() const =0
CDPL::Shape::GaussianShapeFunction
Definition: GaussianShapeFunction.hpp:53
CDPL_SHAPE_API
#define CDPL_SHAPE_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL
The namespace of the Chemical Data Processing Library.
APIPrefix.hpp
Definition of the preprocessor macro CDPL_SHAPE_API.
CDPL::Shape::GaussianShapeAlignmentStartGenerator::setReference
virtual void setReference(const GaussianShapeFunction &ref_shape_func, unsigned int sym_class)=0
CDPL::Shape::GaussianShapeAlignmentStartGenerator::setupAligned
virtual unsigned int setupAligned(GaussianShapeFunction &func, Math::Matrix4D &xform) const
Matrix.hpp
Definition of matrix data types.
CDPL::Shape::GaussianShapeAlignmentStartGenerator::setupReference
virtual unsigned int setupReference(GaussianShapeFunction &func, Math::Matrix4D &xform) const