BALL
1.4.79
include
BALL
MOLMEC
PARAMETER
atomTypes.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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#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
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#define BALL_MOLMEC_PARAMETER_ATOMTYPES_H
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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_KERNEL_ATOM_H
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# include <
BALL/KERNEL/atom.h
>
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#endif
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#define BALL_ATOM_WILDCARD_NAME "*"
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#define BALL_ATOM_UNKNOWN_NAME "?"
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namespace
BALL
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{
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class
ForceFieldParameters;
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class
BALL_EXPORT
AtomTypes
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:
public
ParameterSection
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{
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public
:
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AtomTypes
() ;
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AtomTypes
(
const
AtomTypes
& atom_types) ;
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virtual
~
AtomTypes
() ;
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virtual
bool
extractSection(
Parameters
& parameters,
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const
String
& section_name =
"AtomTypes"
) ;
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Atom::Type
getType(
const
String
& name)
const
;
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bool
hasType(
const
String
& name)
const
;
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String
getTypeName(
Atom::Type
type)
const
;
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Size
getNumberOfTypes()
const
;
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virtual
void
clear() ;
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AtomTypes
& operator = (
const
AtomTypes
& atom_types) ;
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bool
operator ==
(
const
AtomTypes
& atom_types)
const
;
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protected
:
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/*_ Contains the numeric types for each atom type string.
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*/
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StringHashMap<Atom::Type>
type_map_
;
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/*_ Contains the symbolic names of the atom types.
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*/
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vector<String>
names_
;
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};
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}
// namespace BALL
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#endif // BALL_MOLMEC_PARAMETER_ATOMTYPES_H
BALL::ParameterSection
Definition:
parameterSection.h:39
BALL::String
Definition:
string.h:61
BALL::Atom::Type
short Type
Definition:
atom.h:103
BALL::AtomTypes::type_map_
StringHashMap< Atom::Type > type_map_
Definition:
atomTypes.h:107
BALL::AtomTypes
Definition:
atomTypes.h:28
BALL::StringHashMap< Atom::Type >
parameterSection.h
BALL::operator==
BALL_EXPORT bool operator==(const String &s1, const String &s2)
BALL::Parameters
Definition:
parameters.h:24
BALL::AtomTypes::names_
vector< String > names_
Definition:
atomTypes.h:111
BALL_SIZE_TYPE
atom.h
BALL
-*- Mode: C++; tab-width: 2; -*-
Definition:
constants.h:12
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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