BALL
1.5.0
include
BALL
MOLMEC
PARAMETER
forceFieldParameters.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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// Molecular Mechanics: general force field parameter class
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#ifndef BALL_MOLMEC_FORCEFIELDPARAMETERS_H
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#define BALL_MOLMEC_FORCEFIELDPARAMETERS_H
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#ifndef BALL_COMMON_H
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# include <
BALL/common.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_MOLMEC_PARAMETER_ATOMTYPES_H
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# include <
BALL/MOLMEC/PARAMETER/atomTypes.h
>
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#endif
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namespace
BALL
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{
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class
AtomTypes;
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class
BALL_EXPORT
ForceFieldParameters
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:
public
Parameters
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{
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public
:
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BALL_CREATE
(
ForceFieldParameters
)
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friend class
ForceField
;
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ForceFieldParameters
();
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ForceFieldParameters
(const
String
& filename);
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ForceFieldParameters
(const
ForceFieldParameters
& force_field_parameter);
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virtual ~
ForceFieldParameters
()
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;
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virtual
void
clear()
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;
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const
ForceFieldParameters
& operator = (const
ForceFieldParameters
& param);
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AtomTypes
& getAtomTypes();
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virtual
bool
init();
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virtual
bool
isValid() const;
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bool
operator == (const
ForceFieldParameters
& param) const;
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protected:
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/*_@name Protected Members
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*/
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//_@{
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/*_ the atom types section
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*/
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AtomTypes
atom_types_;
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//_@}
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};
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}
// namespace BALL
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#endif
// BALL_MOLMEC_FORCEFIELDPARAMETERS_H
common.h
parameters.h
atomTypes.h
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
BALL
Definition:
constants.h:13
BALL::String
Definition:
string.h:57
BALL::Parameters
Definition:
parameters.h:25
BALL::ForceField
Definition:
forceField.h:86
BALL::AtomTypes
Definition:
atomTypes.h:30
BALL::ForceFieldParameters
Definition:
forceFieldParameters.h:31
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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