BALL
1.5.0
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include
BALL
QSAR
descriptor.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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//
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#ifndef BALL_QSAR_DESCRIPTOR_H
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#define BALL_QSAR_DESCRIPTOR_H
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#ifndef BALL_CONCEPT_PROCESSOR_H
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# include <
BALL/CONCEPT/processor.h
>
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#endif
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#ifndef BALL_KERNEL_ATOMCONTAINER_H
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#include <
BALL/KERNEL/atomContainer.h
>
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#endif
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namespace
BALL
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{
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template
<
typename
Key,
typename
Value>
class
HashMap;
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class
BALL_EXPORT
Descriptor
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:
public
UnaryProcessor
<AtomContainer>
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{
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public
:
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BALL_CREATE
(
Descriptor
)
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Descriptor
();
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Descriptor
(const
Descriptor
& descriptor);
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Descriptor
(const
String
& name);
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Descriptor
(const
String
& name, const
String
& unit);
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virtual ~
Descriptor
();
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Descriptor
& operator = (const
Descriptor
& descriptor);
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Processor
::
Result
operator () (
AtomContainer
& ac);
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/*_ This getter resturns the name of the descriptor as
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a string reference
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*/
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const
String
& getName() const;
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/*_ This setter sets the name of a descriptor
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@param name as string
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*/
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void
setName(const
String
& name);
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/*_ Setter, to set the unit of a descriptor
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@param unit as string
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*/
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void
setUnit(const
String
& name);
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/*_ Getter, returns the unit of the descriptor
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as a string reference
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*/
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const
String
& getUnit() const;
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/*_ Generic compute method
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*/
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virtual
double
compute(
AtomContainer
& ac);
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protected:
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/*_ Generic calculate function
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*/
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virtual
void
calculate_(
AtomContainer
& ac);
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/*_ Predicate which returns true if the descriptor
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data is calculated and valid.
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*/
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virtual
bool
isValid_(
AtomContainer
& ac);
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private:
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//static HashMap<Handle, PreciseTime> mod_times_;
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/*_ String which saves the name of the descriptor
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*/
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String
name_;
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/*_ String which saves the unit of the values
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from the descriptor
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*/
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String
unit_;
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};
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}
// namespace BALL
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#endif
// BALL_QSAR_DESCRIPTOR_H
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BALL_CREATE
#define BALL_CREATE(name)
Definition
create.h:62
atomContainer.h
processor.h
BALL
Definition
constants.h:13
BALL::Processor
Definition
processor.h:32
BALL::UnaryProcessor
Definition
processor.h:60
BALL::String
Definition
string.h:57
BALL::Result
Definition
result.h:22
BALL::AtomContainer
Definition
atomContainer.h:32
BALL::Descriptor
Definition
descriptor.h:27
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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