Chemical Data Processing Library C++ API - Version 1.1.1
GRAILDescriptorCalculator.hpp
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1 /*
2  * GRAILDescriptorCalculator.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_GRAIL_GRAILDESCRIPTORCALCULATOR_HPP
30 #define CDPL_GRAIL_GRAILDESCRIPTORCALCULATOR_HPP
31 
32 #include <cstddef>
33 #include <memory>
34 
35 #include "CDPL/GRAIL/APIPrefix.hpp"
38 #include "CDPL/Math/Vector.hpp"
39 
40 
41 namespace CDPL
42 {
43 
44  namespace Chem
45  {
46 
47  class MolecularGraph;
48  }
49 
50  namespace GRAIL
51  {
52 
53  class GRAILDescriptorCalculatorImpl;
54 
60  {
61 
62  public:
63  static constexpr std::size_t TOTAL_DESCRIPTOR_SIZE = 35;
64  static constexpr std::size_t LIGAND_DESCRIPTOR_SIZE = 13;
65 
66  typedef std::shared_ptr<GRAILDescriptorCalculator> SharedPointer;
67 
69  {
70 
105  VDW_ENERGY_REP
106  };
107 
109 
111 
113 
115 
116  void initTargetData(const Chem::MolecularGraph& tgt_env, const Chem::Atom3DCoordinatesFunction& coords_func,
117  bool tgt_env_changed = true);
118 
120 
121  void calculate(const Math::Vector3DArray& atom_coords, Math::DVector& descr, bool update_lig_part = true);
122 
123  private:
124  void initCalculatorImpl();
125 
126  typedef std::unique_ptr<GRAILDescriptorCalculatorImpl> ImplementationPointer;
127 
128  ImplementationPointer impl;
129  };
130  } // namespace GRAIL
131 } // namespace CDPL
132 
133 #endif // CDPL_GRAIL_GRAILDESCRIPTORCALCULATOR_HPP
CDPL::Math::Vector< double >
CDPL::GRAIL::GRAILDescriptorCalculator::HBA_HBD_SCORE_MAX
@ HBA_HBD_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:99
CDPL::GRAIL::GRAILDescriptorCalculator::XBD_XBA_SCORE_SUM
@ XBD_XBA_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:100
VectorArray.hpp
Definition of the class CDPL::Math::VectorArray.
CDPL::GRAIL::GRAILDescriptorCalculator::H_H_SCORE_SUM
@ H_H_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:92
CDPL::GRAIL::GRAILDescriptorCalculator::GRAILDescriptorCalculator
GRAILDescriptorCalculator(const GRAILDescriptorCalculator &calc)
CDPL::GRAIL::GRAILDescriptorCalculator::HVY_ATOM_COUNT
@ HVY_ATOM_COUNT
Definition: GRAILDescriptorCalculator.hpp:79
CDPL::GRAIL::GRAILDescriptorCalculator::GRAILDescriptorCalculator
GRAILDescriptorCalculator()
CDPL::GRAIL::GRAILDescriptorCalculator::~GRAILDescriptorCalculator
~GRAILDescriptorCalculator()
CDPL::GRAIL::GRAILDescriptorCalculator::calculate
void calculate(const Math::Vector3DArray &atom_coords, Math::DVector &descr, bool update_lig_part=true)
CDPL::GRAIL::GRAILDescriptorCalculator::ENV_HBD_OCC_SUM
@ ENV_HBD_OCC_SUM
Definition: GRAILDescriptorCalculator.hpp:86
CDPL::GRAIL::GRAILDescriptorCalculator::VDW_ENERGY_ATT
@ VDW_ENERGY_ATT
Definition: GRAILDescriptorCalculator.hpp:104
CDPL::GRAIL::GRAILDescriptorCalculator::XBD_XBA_SCORE_MAX
@ XBD_XBA_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:101
CDPL::GRAIL::GRAILDescriptorCalculator::HBD_HBA_SCORE_MAX
@ HBD_HBA_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:97
CDPL::GRAIL::GRAILDescriptorCalculator::AR_PI_SCORE_MAX
@ AR_PI_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:91
VectorArray< Vector3D >
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::GRAIL::GRAILDescriptorCalculator::initLigandData
void initLigandData(const Chem::MolecularGraph &ligand)
CDPL::GRAIL::GRAILDescriptorCalculator::HBA_COUNT
@ HBA_COUNT
Definition: GRAILDescriptorCalculator.hpp:76
Atom3DCoordinatesFunction.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
CDPL::GRAIL::GRAILDescriptorCalculator::TOTAL_HYD
@ TOTAL_HYD
Definition: GRAILDescriptorCalculator.hpp:81
CDPL::GRAIL::GRAILDescriptorCalculator::NI_COUNT
@ NI_COUNT
Definition: GRAILDescriptorCalculator.hpp:72
CDPL::GRAIL::GRAILDescriptorCalculator::SharedPointer
std::shared_ptr< GRAILDescriptorCalculator > SharedPointer
Definition: GRAILDescriptorCalculator.hpp:66
CDPL::GRAIL::GRAILDescriptorCalculator::LOGP
@ LOGP
Definition: GRAILDescriptorCalculator.hpp:82
CDPL::GRAIL::GRAILDescriptorCalculator::H_COUNT
@ H_COUNT
Definition: GRAILDescriptorCalculator.hpp:74
CDPL::GRAIL::GRAILDescriptorCalculator::initTargetData
void initTargetData(const Chem::MolecularGraph &tgt_env, const Chem::Atom3DCoordinatesFunction &coords_func, bool tgt_env_changed=true)
CDPL::GRAIL::GRAILDescriptorCalculator::HBA_HBD_SCORE_SUM
@ HBA_HBD_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:98
CDPL::GRAIL::GRAILDescriptorCalculator::ENV_HBD_OCC_MAX
@ ENV_HBD_OCC_MAX
Definition: GRAILDescriptorCalculator.hpp:87
CDPL::GRAIL::GRAILDescriptorCalculator::AR_PI_SCORE_SUM
@ AR_PI_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:90
CDPL::GRAIL::GRAILDescriptorCalculator::ENV_HBA_OCC_SUM
@ ENV_HBA_OCC_SUM
Definition: GRAILDescriptorCalculator.hpp:84
CDPL::GRAIL::GRAILDescriptorCalculator::XBA_COUNT
@ XBA_COUNT
Definition: GRAILDescriptorCalculator.hpp:78
CDPL::GRAIL::GRAILDescriptorCalculator::AR_AR_SCORE_MAX
@ AR_AR_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:95
APIPrefix.hpp
Definition of the preprocessor macro CDPL_GRAIL_API.
CDPL::GRAIL::GRAILDescriptorCalculator::ElementIndex
ElementIndex
Definition: GRAILDescriptorCalculator.hpp:69
CDPL::GRAIL::GRAILDescriptorCalculator::ENV_HBA_OCC_MAX
@ ENV_HBA_OCC_MAX
Definition: GRAILDescriptorCalculator.hpp:85
CDPL::GRAIL::GRAILDescriptorCalculator::PI_AR_SCORE_MAX
@ PI_AR_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:89
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::GRAIL::GRAILDescriptorCalculator
GRAILDescriptorCalculator.
Definition: GRAILDescriptorCalculator.hpp:60
CDPL::GRAIL::GRAILDescriptorCalculator::PI_AR_SCORE_SUM
@ PI_AR_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:88
CDPL::GRAIL::GRAILDescriptorCalculator::TPSA
@ TPSA
Definition: GRAILDescriptorCalculator.hpp:83
CDPL::GRAIL::GRAILDescriptorCalculator::operator=
GRAILDescriptorCalculator & operator=(const GRAILDescriptorCalculator &calc)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::GRAIL::GRAILDescriptorCalculator::ES_ENERGY_SQRD_DIST
@ ES_ENERGY_SQRD_DIST
Definition: GRAILDescriptorCalculator.hpp:103
CDPL::GRAIL::GRAILDescriptorCalculator::HBD_HBA_SCORE_SUM
@ HBD_HBA_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:96
CDPL::GRAIL::GRAILDescriptorCalculator::PI_COUNT
@ PI_COUNT
Definition: GRAILDescriptorCalculator.hpp:71
CDPL::GRAIL::GRAILDescriptorCalculator::XBD_COUNT
@ XBD_COUNT
Definition: GRAILDescriptorCalculator.hpp:77
CDPL::GRAIL::GRAILDescriptorCalculator::H_H_SCORE_MAX
@ H_H_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:93
CDPL::GRAIL::GRAILDescriptorCalculator::HBD_COUNT
@ HBD_COUNT
Definition: GRAILDescriptorCalculator.hpp:75
CDPL::GRAIL::GRAILDescriptorCalculator::AR_COUNT
@ AR_COUNT
Definition: GRAILDescriptorCalculator.hpp:73
CDPL_GRAIL_API
#define CDPL_GRAIL_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::GRAIL::GRAILDescriptorCalculator::ES_ENERGY
@ ES_ENERGY
Definition: GRAILDescriptorCalculator.hpp:102
CDPL::GRAIL::GRAILDescriptorCalculator::ROT_BOND_COUNT
@ ROT_BOND_COUNT
Definition: GRAILDescriptorCalculator.hpp:80
Vector.hpp
Definition of vector data types.
CDPL::GRAIL::GRAILDescriptorCalculator::AR_AR_SCORE_SUM
@ AR_AR_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:94