BALL
1.5.0
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include
BALL
SOLVATION
solventDescriptor.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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// $Id: solventDescriptor.h,v 1.19 2005/12/23 17:02:00 amoll Exp $
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//
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#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
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#define BALL_SOLVATION_SOLVENTDESCRIPTOR_H
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#ifndef BALL_COMMON_H
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# include <
BALL/common.h
>
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#endif
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#ifndef BALL_KERNEL_ATOM_H
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# include <
BALL/KERNEL/atom.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
SolventAtomDescriptor
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{
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public
:
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Atom::Type
type
;
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String
element_symbol
;
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float
radius
;
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int
number_of_atoms
;
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SolventAtomDescriptor
()
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{
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type = Atom::UNKNOWN_TYPE;
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element_symbol =
"?"
;
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radius = 0.0;
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number_of_atoms = 0;
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};
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};
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class
BALL_EXPORT
SolventDescriptor
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{
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public
:
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BALL_CREATE
(
SolventDescriptor
)
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SolventDescriptor
();
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SolventDescriptor
(const
SolventDescriptor
& solvent);
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SolventDescriptor
(const
String
& name,
float
number_density,
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const
std
::vector<
SolventAtomDescriptor
>& atom_list);
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virtual ~
SolventDescriptor
();
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const
SolventDescriptor
& operator = (const
SolventDescriptor
& descriptor);
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void
clear();
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void
setName(const
String
& name);
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const
String
& getName() const;
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void
setNumberDensity(
float
number_density);
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float
getNumberDensity() const;
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void
setSolventAtomDescriptorList(const
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std
::vector<
SolventAtomDescriptor
>& solvent_atoms);
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const
std
::vector<
SolventAtomDescriptor
>& getSolventAtomDescriptorList() const;
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std
::vector<
SolventAtomDescriptor
>& getSolventAtomDescriptorList();
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Size
getNumberOfAtomTypes() const;
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const
SolventAtomDescriptor
& getAtomDescriptor(
Position
index) const;
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SolventAtomDescriptor
& getAtomDescriptor(
Position
index);
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bool
isValid() const;
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bool
operator == (const
SolventDescriptor
& descriptor) const;
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protected:
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/*_ The name of this solvent
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*/
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String
name_;
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/*_ The number density of this solvent, i. e. [missing]
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*/
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float
number_density_;
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/*_ This vector contains all atom types occuring in this solute
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*/
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std
::vector<
SolventAtomDescriptor
> solvent_atoms_;
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/*_ The valid flag
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*/
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bool
valid_;
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};
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}
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#endif
// BALL_SOLVATION_SOLVENTDESCRIPTOR_H
BALL_CREATE
#define BALL_CREATE(name)
Definition
create.h:62
common.h
atom.h
std
STL namespace.
BALL
Definition
constants.h:13
BALL::String
Definition
string.h:57
BALL::Atom::Type
short Type
Definition
atom.h:103
BALL::SolventAtomDescriptor
Definition
solventDescriptor.h:29
BALL::SolventAtomDescriptor::SolventAtomDescriptor
SolventAtomDescriptor()
Definition
solventDescriptor.h:47
BALL::SolventAtomDescriptor::radius
float radius
Definition
solventDescriptor.h:41
BALL::SolventAtomDescriptor::number_of_atoms
int number_of_atoms
Definition
solventDescriptor.h:45
BALL::SolventAtomDescriptor::element_symbol
String element_symbol
Definition
solventDescriptor.h:37
BALL::SolventAtomDescriptor::type
Atom::Type type
Definition
solventDescriptor.h:33
BALL::SolventDescriptor
Definition
solventDescriptor.h:63
BALL_SIZE_TYPE
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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