BALL
1.5.0
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include
BALL
SOLVATION
solventParameter.h
Go to the documentation of this file.
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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// $Id: solventParameter.h,v 1.17 2005/12/23 17:02:00 amoll Exp $
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//
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#ifndef BALL_SOLVATION_SOLVENTPARAMETER_H
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#define BALL_SOLVATION_SOLVENTPARAMETER_H
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#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
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# include <
BALL/SOLVATION/solventDescriptor.h
>
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#endif
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#ifndef BALL_FORMAT_PARAMETERS_H
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# include <
BALL/FORMAT/parameters.h
>
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#endif
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#ifndef BALL_FORMAT_PARAMETERSECTION_H
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# include <
BALL/FORMAT/parameterSection.h
>
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#endif
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#ifndef BALL_MOLMEC_PARAMETER_FORCEFIELDPARAMETERS_H
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# include <
BALL/MOLMEC/PARAMETER/forceFieldParameters.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
SolventParameter
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:
public
ParameterSection
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{
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public
:
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BALL_CREATE
(
SolventParameter
)
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SolventParameter
();
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//SolventParameter(Parameters& parameters);
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SolventParameter
(const
SolventParameter
& param);
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SolventParameter
(const
AtomTypes
& atom_types);
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virtual ~
SolventParameter
();
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const
SolventParameter
& operator = (const
SolventParameter
& param);
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virtual
void
clear();
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const
SolventDescriptor
& getSolventDescriptor() const;
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SolventDescriptor
& getSolventDescriptor();
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const
String
& getSolventName() const;
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const
float
& getSolventDensity() const;
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const
std
::vector<
SolventAtomDescriptor
>& getSolventDescription() const;
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bool
operator == (const
SolventParameter
& param) const;
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virtual
bool
extractSection(
Parameters
& parameters, const
String
& section_name);
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protected:
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/*_ The name of the solvent description freom the INI file
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*/
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String
name_;
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/*_ The density of the solvent description freom the INI file
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*/
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float
number_density_;
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/*_ The atoms of the solvent description freom the INI file
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*/
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std
::vector<
SolventAtomDescriptor
> solvent_atoms_;
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/*_ The solvent descriptor to be created
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*/
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SolventDescriptor
solvent_descriptor_;
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/*_
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*/
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AtomTypes
atom_types_;
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};
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}
// namespace BALL
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#endif
// BALL_SOLVATION_SOLVENTPARAMETER_H
parameters.h
parameterSection.h
forceFieldParameters.h
solventDescriptor.h
BALL_CREATE
#define BALL_CREATE(name)
Definition
create.h:62
std
STL namespace.
BALL
Definition
constants.h:13
BALL::String
Definition
string.h:57
BALL::Parameters
Definition
parameters.h:25
BALL::ParameterSection
Definition
parameterSection.h:40
BALL::AtomTypes
Definition
atomTypes.h:30
BALL::SolventAtomDescriptor
Definition
solventDescriptor.h:29
BALL::SolventDescriptor
Definition
solventDescriptor.h:63
BALL::SolventParameter
Definition
solventParameter.h:35
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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