Chemical Data Processing Library C++ API - Version 1.1.1
MolProp/AtomContainerFunctions.hpp
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1 /*
2  * AtomContainerFunctions.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_MOLPROP_ATOMCONTAINERFUNCTIONS_HPP
30 #define CDPL_MOLPROP_ATOMCONTAINERFUNCTIONS_HPP
31 
32 #include <string>
33 
38 
39 
40 namespace CDPL
41 {
42 
43  namespace Chem
44  {
45 
46  class AtomContainer;
47  }
48 
49  namespace MolProp
50  {
51 
53 
55 
57 
58  CDPL_MOLPROP_API void generateExplicitMolecularFormula(const Chem::AtomContainer& cntnr, std::string& formula);
59 
61 
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64 
65  CDPL_MOLPROP_API std::size_t getExplicitAtomCount(const Chem::AtomContainer& cntnr, unsigned int type, bool strict = true);
66 
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80 
82  } // namespace MolProp
83 } // namespace CDPL
84 
85 #endif // CDPL_MOLPROP_ATOMCONTAINERFUNCTIONS_HPP
CDPL::MolProp::getRingAtomCount
CDPL_MOLPROP_API std::size_t getRingAtomCount(const Chem::AtomContainer &cntnr)
CDPL::MolProp::generateExplicitMolecularFormula
CDPL_MOLPROP_API void generateExplicitMolecularFormula(const Chem::AtomContainer &cntnr, std::string &formula)
CDPL::MolProp::calcExplicitMassComposition
CDPL_MOLPROP_API void calcExplicitMassComposition(const Chem::AtomContainer &cntnr, MassComposition &mass_comp)
CDPL::Math::Vector3D
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
CDPL::MolProp::getExplicitAtomCount
CDPL_MOLPROP_API std::size_t getExplicitAtomCount(const Chem::AtomContainer &cntnr)
ElementHistogram.hpp
Definition of the type CDPL::MolProp::ElementHistogram.
CDPL::MolProp::generateExplicitMassCompositionString
CDPL_MOLPROP_API void generateExplicitMassCompositionString(const Chem::AtomContainer &cntnr, std::string &comp_str)
CDPL::MolProp::ElementHistogram
A data type for the storage of element histograms of chemical compounds.
Definition: ElementHistogram.hpp:50
CDPL::MolProp::calcExplicitMass
CDPL_MOLPROP_API double calcExplicitMass(const Chem::AtomContainer &cntnr)
CDPL::MolProp::MassComposition
A data type for the storage of mass percent compositions of chemical compounds.
Definition: MassComposition.hpp:51
CDPL::MolProp::calcDipoleMoment
CDPL_MOLPROP_API bool calcDipoleMoment(const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, Math::Vector3D &moment)
Atom3DCoordinatesFunction.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
CDPL::MolProp::generateExplicitElementHistogram
CDPL_MOLPROP_API void generateExplicitElementHistogram(const Chem::AtomContainer &cntnr, ElementHistogram &hist, bool append=false)
CDPL::Chem::AtomContainer
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
CDPL::MolProp::getExplicitChainAtomCount
CDPL_MOLPROP_API std::size_t getExplicitChainAtomCount(const Chem::AtomContainer &cntnr)
MassComposition.hpp
Definition of the type CDPL::MolProp::MassComposition.
CDPL::MolProp::getNetFormalCharge
CDPL_MOLPROP_API long getNetFormalCharge(const Chem::AtomContainer &cntnr)
CDPL::MolProp::getHeavyAtomCount
CDPL_MOLPROP_API std::size_t getHeavyAtomCount(const Chem::AtomContainer &cntnr)
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
The namespace of the Chemical Data Processing Library.
APIPrefix.hpp
Definition of the preprocessor macro CDPL_MOLPROP_API.
CDPL_MOLPROP_API
#define CDPL_MOLPROP_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::MolProp::getAromaticAtomCount
CDPL_MOLPROP_API std::size_t getAromaticAtomCount(const Chem::AtomContainer &cntnr)