BALL
1.5.0
include
BALL
SOLVATION
claverieParameter.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: claverieParameter.h,v 1.15 2005/12/23 17:01:59 amoll Exp $
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//
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#ifndef BALL_SOLVATION_CLAVERIEPARAMETER_H
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#define BALL_SOLVATION_CLAVERIEPARAMETER_H
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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
ClaverieParameter
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:
public
ParameterSection
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{
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public
:
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BALL_CREATE
(
ClaverieParameter
)
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ClaverieParameter
();
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ClaverieParameter
(const
Parameters
& parameters)
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;
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ClaverieParameter
(const
ClaverieParameter
& param);
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virtual ~
ClaverieParameter
();
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const
ClaverieParameter
& operator = (const
ClaverieParameter
& param);
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virtual
void
clear();
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bool
hasParameters(
Atom
::Type solvent_type,
Atom
::Type solute_type) const;
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std::pair<
float
,
float
> getParameters(
Atom
::Type solvent_type,
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Atom
::Type solute_type) const;
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std::pair<
float
,
float
> getParameters(
Atom
::Type type) const;
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const ::std::vector< ::std::pair<
float
,
float
> >& getParameters() const;
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const
HashMap
<
Atom
::Type,
Index
>& getIndices() const;
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bool
operator == (const
ClaverieParameter
& param) const;
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virtual
bool
extractSection(
ForceFieldParameters
& parameters,
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const
String
& section_name);
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protected:
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/*_ This vector contains the paramaters that were read from the
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parameter file
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*/
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std::vector< std::pair<
float
,
float
> > parameters_;
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/*_ Here the atom types are mapped to the indices of the vector
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*/
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HashMap
<
Atom
::Type,
Index
> indices_;
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};
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}
// namespace BALL
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#endif // BALL_SOLVATION_CLAVERIEPARAMETER_H
forceFieldParameters.h
BALL::Parameters
Definition:
parameters.h:25
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions)
Definition:
hashMap.h:74
parameterSection.h
BALL::Atom
Definition:
atom.h:90
BALL::String
Definition:
string.h:57
BALL
Definition:
constants.h:13
BALL_INDEX_TYPE
BALL::ClaverieParameter
Definition:
claverieParameter.h:33
BALL::ParameterSection
Definition:
parameterSection.h:40
BALL::ForceFieldParameters
Definition:
forceFieldParameters.h:31
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
parameters.h
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