Chemical Data Processing Library C++ API - Version 1.1.1
GaussianShapeFunctions.hpp
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1 /*
2  * GaussianShapeFunctions.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_GAUSSIANSHAPEFUNCTIONS_HPP
30 #define CDPL_SHAPE_GAUSSIANSHAPEFUNCTIONS_HPP
31 
32 #include "CDPL/Shape/APIPrefix.hpp"
34 #include "CDPL/Math/Matrix.hpp"
35 
36 
37 namespace CDPL
38 {
39 
40  namespace Chem
41  {
42 
43  class AtomContainer;
44  }
45 
46  namespace Pharm
47  {
48 
49  class FeatureContainer;
50  }
51 
52  namespace Shape
53  {
54 
55  class GaussianShape;
56  class GaussianShapeFunction;
57 
59  bool append = false, double radius = -1.0, bool inc_h = false, double p = 2.7);
60 
62  bool append = false, double radius = -1.0, bool inc_h = false, double p = 2.7);
63 
65  bool append = false, double radius = -1.0, bool inc_xv = false, double p = 5.0);
66 
68 
70  double mom_eq_thresh = 0.15);
71  } // namespace Shape
72 } // namespace CDPL
73 
74 #endif // CDPL_SHAPE_GAUSSIANSHAPEFUNCTIONS_HPP
CDPL::Chem::CIPDescriptor::p
const unsigned int p
Specifies that the stereocenter has p configuration.
Definition: CIPDescriptor.hpp:121
CMatrix< double, 4, 4 >
CDPL::Shape::transform
CDPL_SHAPE_API void transform(GaussianShape &shape, const Math::Matrix4D &xform)
CDPL::Pharm::FeatureContainer
FeatureContainer.
Definition: FeatureContainer.hpp:53
Atom3DCoordinatesFunction.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
CDPL::Chem::AtomContainer
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
CDPL::Shape::GaussianShape
A data type for the descripton of arbitrary shapes composed of spheres approximated by gaussian funct...
Definition: GaussianShape.hpp:51
CDPL::Shape::generateGaussianShape
CDPL_SHAPE_API void generateGaussianShape(const Chem::AtomContainer &atoms, GaussianShape &shape, bool append=false, double radius=-1.0, bool inc_h=false, double p=2.7)
CDPL::Chem::Atom3DCoordinatesFunction
std::function< const Math::Vector3D &(const Chem::Atom &)> Atom3DCoordinatesFunction
A generic wrapper class used to store a user-defined Chem::Atom 3D-coordinates function.
Definition: Atom3DCoordinatesFunction.hpp:43
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::Shape::centerAndAlignPrincipalAxes
CDPL_SHAPE_API unsigned int centerAndAlignPrincipalAxes(GaussianShape &shape, const GaussianShapeFunction &func, Math::Matrix4D &back_xform, double mom_eq_thresh=0.15)
CDPL
The namespace of the Chemical Data Processing Library.
APIPrefix.hpp
Definition of the preprocessor macro CDPL_SHAPE_API.
Matrix.hpp
Definition of matrix data types.