BALL
1.5.0
include
BALL
FORMAT
SDFile.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_SDFILE_H
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#define BALL_FORMAT_SDFILE_H
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#ifndef BALL_FORMAT_MOLFILE_H
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# include <
BALL/FORMAT/MOLFile.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
SDFile
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:
public
MOLFile
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{
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public
:
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SDFile
();
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SDFile
(
const
String
& filename,
File::OpenMode
open_mode = std::ios::in);
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virtual
~SDFile
();
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virtual
bool
write
(
const
System
& system);
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virtual
bool
write
(
const
Molecule
& molecule);
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virtual
bool
read
(
System
& system);
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virtual
Molecule
*
read
();
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Size
countMolecules
();
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void
disableAtoms
();
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void
enableAtoms
();
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const
SDFile
& operator = (
const
SDFile
& file);
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protected
:
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void
readPropertyBlock_
(
Molecule
& molecule);
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void
writePropertyBlock_
(
const
Molecule
& molecule);
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bool
read_atoms_
;
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};
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}
// namespace BALL
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#endif // BALL_FORMAT_SDFILE_H
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::SDFile::SDFile
SDFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::SDFile::writePropertyBlock_
void writePropertyBlock_(const Molecule &molecule)
BALL::SDFile::countMolecules
Size countMolecules()
BALL::SDFile
Definition:
SDFile.h:24
BALL::Molecule
Definition:
molecule.h:31
BALL::System
Definition:
KERNEL/system.h:40
BALL::SDFile::read
virtual Molecule * read()
BALL::SDFile::disableAtoms
void disableAtoms()
BALL::String
Definition:
string.h:57
BALL
Definition:
constants.h:13
BALL::SDFile::readPropertyBlock_
void readPropertyBlock_(Molecule &molecule)
BALL::SDFile::write
virtual bool write(const Molecule &molecule)
BALL::SDFile::~SDFile
virtual ~SDFile()
Destructor.
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition:
file.h:165
BALL::SDFile::read
virtual bool read(System &system)
BALL_SIZE_TYPE
MOLFile.h
BALL::MOLFile
Definition:
MOLFile.h:29
BALL::SDFile::SDFile
SDFile()
BALL::SDFile::write
virtual bool write(const System &system)
BALL::SDFile::enableAtoms
void enableAtoms()
BALL::SDFile::read_atoms_
bool read_atoms_
Definition:
SDFile.h:117
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