/usr/include/BALL/SOLVATION/solventDescriptor.h is in libball1.4-dev 1.4.3~beta1-4.
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// 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
{
/** @name Solvent Classes
\ingroup Solvation
*/
//@{
/** This struct contains the information for one atom type of the solvent
\ingroup Solvation
*/
class BALL_EXPORT SolventAtomDescriptor
{
public:
/** Atom type needed for assignment of Lennard-Jones Parameters
*/
Atom::Type type;
/** Element symbol of the atom
*/
String element_symbol;
/** Radius of the atom in units of Angstrom
*/
float radius;
/** Number of atoms of this kind within the solvent molecule
*/
int number_of_atoms;
SolventAtomDescriptor()
{
type = Atom::UNKNOWN_TYPE;
element_symbol = "?";
radius = 0.0;
number_of_atoms = 0;
};
};
/** Solvent Description.
The calculation of van-der-Waals energies requires information about the
solvent which is stored in this structure. \par
\ingroup Solvation
*/
class BALL_EXPORT SolventDescriptor
{
public:
BALL_CREATE(SolventDescriptor)
/** @name Constructors and destructor
*/
//@{
/** Default constructor
*/
SolventDescriptor();
/** Copy constructor
*/
SolventDescriptor(const SolventDescriptor& solvent);
/** Detailed constructor
*/
SolventDescriptor(const String& name, float number_density,
const std::vector<SolventAtomDescriptor>& atom_list);
/** Destructor
*/
virtual ~SolventDescriptor();
//@}
/** @name Assignment
*/
//@{
/** Assignment operator
*/
const SolventDescriptor& operator = (const SolventDescriptor& descriptor);
/** Clear function
*/
void clear();
//@}
/** @name Accessors
*/
//@{
/** Set the name
*/
void setName(const String& name);
/** Get the name
*/
const String& getName() const;
/** Set the number density
*/
void setNumberDensity(float number_density);
/** Get the number density of this solvent (in $ A^{-3}$)
*/
float getNumberDensity() const;
/** Set the list of solvent atom descriptors
*/
void setSolventAtomDescriptorList(const
std::vector<SolventAtomDescriptor>& solvent_atoms);
/** Get the list of atom descriptors
*/
const std::vector<SolventAtomDescriptor>& getSolventAtomDescriptorList() const;
/** Get the list of atom descriptors
*/
std::vector<SolventAtomDescriptor>& getSolventAtomDescriptorList();
/** Get the number of different atom types within a solvent molecule
*/
Size getNumberOfAtomTypes() const;
/** Get atom decriptions by index
*/
const SolventAtomDescriptor& getAtomDescriptor(Position index) const
throw(Exception::IndexOverflow);
/** Get atom decriptions by index
*/
SolventAtomDescriptor& getAtomDescriptor(Position index)
throw(Exception::IndexOverflow);
//@}
/** @name Predicates
*/
//@{
/** Validity
*/
bool isValid() const;
/** Equality operator
*/
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
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