BALL
1.5.0
include
BALL
QSAR
partialChargeBase.h
Go to the documentation of this file.
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// -*- Mode: C++; tab-wdith: 2: -*-
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// vi: set ts=2:
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//
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//
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#ifndef BALL_QSAR_PARTIALCHARGEBASE_H
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#define BALL_QSAR_PARTIALCHARGEBASE_H
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#ifndef BALL_QSAR_DESCRIPTOR_H
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#include <
BALL/QSAR/descriptor.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
PartialChargeBase
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:
public
Descriptor
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{
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public
:
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PartialChargeBase
();
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PartialChargeBase
(
const
PartialChargeBase
& pcb);
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PartialChargeBase
(
const
String
& name);
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PartialChargeBase
(
const
String
& name,
const
String
& unit);
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virtual
~PartialChargeBase
();
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void
computeAllDescriptors
(
AtomContainer
& ac);
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void
setDataFolder
(
const
char
* folder);
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PartialChargeBase
& operator = (
const
PartialChargeBase
& pcb);
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protected
:
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bool
isValid_
(
AtomContainer
& ac);
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void
calculate_
(
AtomContainer
& ac);
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String
data_folder_
;
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};
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}
// namespace BALL
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#endif
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BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::PartialChargeBase::PartialChargeBase
PartialChargeBase(const String &name, const String &unit)
BALL::PartialChargeBase::~PartialChargeBase
virtual ~PartialChargeBase()
BALL::AtomContainer
Definition:
atomContainer.h:32
BALL::PartialChargeBase::isValid_
bool isValid_(AtomContainer &ac)
BALL::String
Definition:
string.h:57
BALL::PartialChargeBase::PartialChargeBase
PartialChargeBase()
BALL::PartialChargeBase::setDataFolder
void setDataFolder(const char *folder)
BALL
Definition:
constants.h:13
BALL::PartialChargeBase::PartialChargeBase
PartialChargeBase(const String &name)
BALL::PartialChargeBase::computeAllDescriptors
void computeAllDescriptors(AtomContainer &ac)
BALL::PartialChargeBase::data_folder_
String data_folder_
Definition:
partialChargeBase.h:79
BALL::PartialChargeBase
Definition:
partialChargeBase.h:20
BALL::PartialChargeBase::PartialChargeBase
PartialChargeBase(const PartialChargeBase &pcb)
descriptor.h
BALL::Descriptor
Definition:
descriptor.h:27
BALL::PartialChargeBase::calculate_
void calculate_(AtomContainer &ac)
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