BALL
1.5.0
include
BALL
FORMAT
XYZFile.h
Go to the documentation of this file.
1
// -*- Mode: C++; tab-width: 2; -*-
2
// vi: set ts=2:
3
//
4
5
#ifndef BALL_FORMAT_XYZFILE_H
6
#define BALL_FORMAT_XYZFILE_H
7
8
#ifndef BALL_FORMAT_GENERICMOLFILE_H
9
# include <
BALL/FORMAT/genericMolFile.h
>
10
#endif
11
12
namespace
BALL
13
{
14
class
System;
15
class
Molecule;
16
class
AtomContainer;
17
34
class
BALL_EXPORT
XYZFile
35
:
public
GenericMolFile
36
{
37
public
:
38
42
45
XYZFile
();
46
53
XYZFile
(
const
String
& filename,
File::OpenMode
open_mode = std::ios::in);
54
57
virtual
~XYZFile
();
58
60
63
67
virtual
bool
write
(
const
AtomContainer
& ac);
68
72
virtual
bool
write
(
const
System
& system);
73
77
virtual
bool
write
(
const
Molecule
& mol);
78
82
virtual
bool
read
(
System
& system);
83
87
virtual
Molecule
*
read
();
88
90
const
String
&
getComment
()
const
{
return
comment_; }
91
92
private
:
93
const
XYZFile
& operator = (
const
XYZFile
& file);
94
95
String
comment_;
96
98
};
99
}
// namespace BALL
100
101
#endif // BALL_FORMAT_XYZFILE_H
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::XYZFile::write
virtual bool write(const Molecule &mol)
BALL::XYZFile::read
virtual bool read(System &system)
BALL::AtomContainer
Definition:
atomContainer.h:32
BALL::Molecule
Definition:
molecule.h:31
BALL::System
Definition:
KERNEL/system.h:40
BALL::GenericMolFile
Definition:
genericMolFile.h:58
BALL::String
Definition:
string.h:57
BALL
Definition:
constants.h:13
BALL::XYZFile::read
virtual Molecule * read()
BALL::XYZFile::~XYZFile
virtual ~XYZFile()
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition:
file.h:165
BALL::XYZFile::XYZFile
XYZFile()
BALL::XYZFile::write
virtual bool write(const AtomContainer &ac)
BALL::XYZFile::XYZFile
XYZFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::XYZFile
Definition:
XYZFile.h:36
BALL::XYZFile::write
virtual bool write(const System &system)
genericMolFile.h
BALL::XYZFile::getComment
const String & getComment() const
Definition:
XYZFile.h:90
Generated by
1.8.20