BALL
1.5.0
include
BALL
SOLVATION
claverieParameter.h
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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:24
BALL::ClaverieParameter::indices_
HashMap< Atom::Type, Index > indices_
Definition:
claverieParameter.h:125
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions)
Definition:
hashMap.h:73
parameterSection.h
BALL::ClaverieParameter::parameters_
std::vector< std::pair< float, float > > parameters_
Definition:
claverieParameter.h:121
BALL::String
Definition:
string.h:56
BALL
Definition:
constants.h:12
BALL::ClaverieParameter
Definition:
claverieParameter.h:31
BALL::operator==
BALL_EXPORT bool operator==(const String &s1, const String &s2)
BALL::ParameterSection
Definition:
parameterSection.h:39
BALL::ForceFieldParameters
Definition:
forceFieldParameters.h:29
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::Atom::Type
short Type
Definition:
atom.h:103
parameters.h
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