BALL
1.5.0
include
BALL
FORMAT
GAMESSDatFile.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_GAMESSDATFILE_H
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#define BALL_FORMAT_GAMESSDATFILE_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_DATATYPE_STRINGHASHMAP_H
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# include <
BALL/DATATYPE/stringHashMap.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
GAMESSDatFile
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:
public
GenericMolFile
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{
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public
:
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class
block
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{
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public
:
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String
blockname
;
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StringHashMap<String>
data
;
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void
operator >>
(std::ostream& os)
const
;
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};
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struct
State
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{
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GAMESSDatFile
*
current_parser
;
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};
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GAMESSDatFile
();
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GAMESSDatFile
(
const
String
& filename,
File::OpenMode
open_mode = std::ios::in);
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virtual
~
GAMESSDatFile
();
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const
GAMESSDatFile
& operator = (
const
GAMESSDatFile
& rhs);
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virtual
bool
write(
const
Molecule
& molecule);
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virtual
bool
write(
const
System
& molecule);
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virtual
Molecule
* read();
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virtual
bool
read(
System
& system);
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void
newMolecule();
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void
setMoleculeName(
char
* name);
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void
insertAtom(
char
* element,
float
charge,
float
x,
float
y,
float
z);
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void
insertBond(
Index
a1,
Index
a2);
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void
inBlock(
const
char
* blockname);
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void
insertBlockedData(
const
char
* key,
const
char
* value);
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void
insertBlockedData(
const
String
& key,
const
String
& value);
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String
& getBlockedData(
const
String
&
block
,
const
String
& key);
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const
String
& getBlockedData(
const
String
&
block
,
const
String
& key)
const
;
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void
clearParameters();
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static
State
state
;
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protected
:
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virtual
void
initRead_();
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Molecule
*
molecule_
;
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String
current_block_
;
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StringHashMap<block>
blocks_
;
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String
symmetry_group_
;
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};
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}
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#endif // BALL_FORMAT_GAMESSDATFILE_H
BALL::Molecule
Definition:
molecule.h:29
BALL_INDEX_TYPE
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::GAMESSDatFile::symmetry_group_
String symmetry_group_
Definition:
GAMESSDatFile.h:144
BALL::GAMESSDatFile::block
Definition:
GAMESSDatFile.h:29
BALL::GAMESSDatFile::block::data
StringHashMap< String > data
Definition:
GAMESSDatFile.h:35
BALL::StringHashMap< String >
BALL::GAMESSDatFile::current_block_
String current_block_
Definition:
GAMESSDatFile.h:142
BALL::System
Definition:
KERNEL/system.h:38
BALL::GAMESSDatFile::block::blockname
String blockname
Definition:
GAMESSDatFile.h:33
stringHashMap.h
BALL
Definition:
constants.h:12
BALL::String
Definition:
string.h:56
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition:
file.h:165
BALL::GenericMolFile
Definition:
genericMolFile.h:56
BALL::GAMESSDatFile::State
Definition:
GAMESSDatFile.h:42
BALL::GAMESSDatFile::State::current_parser
GAMESSDatFile * current_parser
Definition:
GAMESSDatFile.h:44
BALL::GAMESSDatFile
Definition:
GAMESSDatFile.h:23
BALL::GAMESSDatFile::state
static State state
Definition:
GAMESSDatFile.h:135
BALL::operator>>
std::istream & operator>>(std::istream &is, TRegularData1D< ValueType > &grid)
Input operator.
Definition:
regularData1D.h:802
BALL::GAMESSDatFile::molecule_
Molecule * molecule_
Definition:
GAMESSDatFile.h:140
BALL::GAMESSDatFile::blocks_
StringHashMap< block > blocks_
Definition:
GAMESSDatFile.h:143
genericMolFile.h
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