Loading...
Searching...
No Matches
solventDescriptor.h
Go to the documentation of this file.
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: solventDescriptor.h,v 1.19 2005/12/23 17:02:00 amoll Exp $
//
#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
#define BALL_SOLVATION_SOLVENTDESCRIPTOR_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif
namespace BALL
{
class BALL_EXPORT SolventAtomDescriptor
{
public:
Atom::Type type;
String element_symbol;
float radius;
int number_of_atoms;
SolventAtomDescriptor()
{
type = Atom::UNKNOWN_TYPE;
element_symbol = "?";
radius = 0.0;
number_of_atoms = 0;
};
};
class BALL_EXPORT SolventDescriptor
{
public:
BALL_CREATE(SolventDescriptor)
SolventDescriptor();
SolventDescriptor(const SolventDescriptor& solvent);
SolventDescriptor(const String& name, float number_density,
const std::vector<SolventAtomDescriptor>& atom_list);
virtual ~SolventDescriptor();
const SolventDescriptor& operator = (const SolventDescriptor& descriptor);
void clear();
void setName(const String& name);
const String& getName() const;
void setNumberDensity(float number_density);
float getNumberDensity() const;
void setSolventAtomDescriptorList(const
std::vector<SolventAtomDescriptor>& solvent_atoms);
const std::vector<SolventAtomDescriptor>& getSolventAtomDescriptorList() const;
std::vector<SolventAtomDescriptor>& getSolventAtomDescriptorList();
Size getNumberOfAtomTypes() const;
const SolventAtomDescriptor& getAtomDescriptor(Position index) const;
SolventAtomDescriptor& getAtomDescriptor(Position index);
bool isValid() const;
bool operator == (const SolventDescriptor& descriptor) const;
protected:
/*_ The name of this solvent
*/
String name_;
/*_ The number density of this solvent, i. e. [missing]
*/
float number_density_;
/*_ This vector contains all atom types occuring in this solute
*/
std::vector<SolventAtomDescriptor> solvent_atoms_;
/*_ The valid flag
*/
bool valid_;
};
}
#endif // BALL_SOLVATION_SOLVENTDESCRIPTOR_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atom.h
BALL::Atom::UNKNOWN_TYPE
@ UNKNOWN_TYPE
Definition atom.h:116
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::setSolventAtomDescriptorList
void setSolventAtomDescriptorList(const std::vector< SolventAtomDescriptor > &solvent_atoms)
BALL::SolventDescriptor::getAtomDescriptor
const SolventAtomDescriptor & getAtomDescriptor(Position index) const
BALL::SolventDescriptor::number_density_
float number_density_
Definition solventDescriptor.h:174
BALL::SolventDescriptor::valid_
bool valid_
Definition solventDescriptor.h:182
BALL::SolventDescriptor::SolventDescriptor
SolventDescriptor()
BALL::SolventDescriptor::name_
String name_
Definition solventDescriptor.h:170
BALL::SolventDescriptor::isValid
bool isValid() const
BALL::SolventDescriptor::clear
void clear()
BALL::SolventDescriptor::solvent_atoms_
std::vector< SolventAtomDescriptor > solvent_atoms_
Definition solventDescriptor.h:178
BALL::SolventDescriptor::setName
void setName(const String &name)
BALL::SolventDescriptor::getNumberOfAtomTypes
Size getNumberOfAtomTypes() const
BALL::SolventDescriptor::getSolventAtomDescriptorList
const std::vector< SolventAtomDescriptor > & getSolventAtomDescriptorList() const
BALL::SolventDescriptor::getNumberDensity
float getNumberDensity() const
BALL::SolventDescriptor::getName
const String & getName() const
BALL::SolventDescriptor::setNumberDensity
void setNumberDensity(float number_density)
BALL::String
Definition string.h:57
common.h
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::Position
BALL_SIZE_TYPE Position
Definition COMMON/global.h:140
std
STL namespace.