BALL
1.5.0
include
BALL
FORMAT
HINFile.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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#ifndef BALL_FORMAT_HINFILE_H
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#define BALL_FORMAT_HINFILE_H
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#ifndef BALL_FORMAT_GENERICMOLFILE_H
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# include <
BALL/FORMAT/genericMolFile.h
>
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#endif
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#ifndef BALL_MATHS_SIMPLEBOX3_H
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# include <
BALL/MATHS/simpleBox3.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
HINFile
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:
public
GenericMolFile
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{
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public
:
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HINFile
();
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HINFile
(
const
String
& filename,
File::OpenMode
open_mode = std::ios::in);
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virtual
~
HINFile
();
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const
HINFile
& operator = (
const
HINFile
& rhs);
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virtual
bool
write(
const
Molecule
& molecule);
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virtual
bool
write(
const
System
& system);
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virtual
Molecule
* read();
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virtual
bool
read(
System
& system);
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bool
hasPeriodicBoundary()
const
;
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SimpleBox3
getPeriodicBoundary()
const
;
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float
getTemperature()
const
;
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protected
:
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SimpleBox3
box_
;
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virtual
void
initRead_();
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float
temperature_
;
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void
writeAtom_(
const
Atom
& atom,
Size
number,
Size
atom_offset);
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};
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}
// namespace BALL
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#endif // BALL_FORMAT_HINFILE_H
BALL::GenericMolFile
Definition:
genericMolFile.h:56
BALL::TSimpleBox3< float >
BALL::HINFile::temperature_
float temperature_
Definition:
HINFile.h:119
BALL::System
Definition:
KERNEL/system.h:38
simpleBox3.h
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::HINFile
Definition:
HINFile.h:29
BALL::String
Definition:
string.h:56
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition:
file.h:165
BALL
Definition:
constants.h:12
BALL::HINFile::box_
SimpleBox3 box_
Definition:
HINFile.h:114
BALL::Atom
Definition:
atom.h:87
BALL::Molecule
Definition:
molecule.h:29
genericMolFile.h
BALL_SIZE_TYPE
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