/usr/include/BALL/MOLMEC/PARAMETER/potential1210.h is in libball1.4-dev 1.4.3~beta1-3.
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// vi: set ts=2:
//
#ifndef BALL_MOLMEC_PARAMETER_POTENTIAL1210_H
#define BALL_MOLMEC_PARAMETER_POTENTIAL1210_H
#ifndef BALL_FORMAT_PARAMETERSECTION_H
# include <BALL/FORMAT/parameterSection.h>
#endif
#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
# include <BALL/MOLMEC/PARAMETER/atomTypes.h>
#endif
namespace BALL
{
/** Potential1210.
Molecular Mechanics Parameter: class describing the parameters required
for a 12-10 (hydrogen bond) potential.
\ingroup MolmecParameters
*/
class BALL_EXPORT Potential1210
: public ParameterSection
{
public:
enum
{
UNKNOWN
};
struct BALL_EXPORT Values
{
float A;
float B;
};
struct BALL_EXPORT Data
{
Atom* atom1;
Atom* atom2;
Values values;
};
/** @name Constructors and Destructor.
*/
//@{
/** Default constructor.
*/
Potential1210() ;
/** Copy constructor.
*/
Potential1210(const Potential1210& pot1210) ;
/** Destructor.
*/
virtual ~Potential1210() ;
/** Clear method.
*/
virtual void clear() ;
//@}
/** @name Parameter extraction
*/
//@{
/** Reads a parameter section from an INI file.
This method reads the section given in section_name from ini_file,
interprets (if given) a format line, reads the data from this section according to
the format, and builds some datastructures for fast and easy acces this data.
*/
virtual bool extractSection(ForceFieldParameters& parameters,
const String& section_name) ;
///
virtual bool extractSection(Parameters& parameters,
const String& section_name) ;
/** Queries whether a parameter set is defined for the given atom types.
*/
bool hasParameters(Atom::Type I, Atom::Type J) const ;
/** Returns the parameters for a given atom type combination.
*/
Potential1210::Values getParameters
(Atom::Type I, Atom::Type J) const ;
/** Assign the parameters for a given atom type combination.
If no parameters are defined for this combination, false is
returned and nothing is changed.
*/
bool assignParameters
(Potential1210::Values& parameters,
Atom::Type I, Atom::Type J) const ;
//@}
/** @name Assignment
*/
//@{
/** Assignment operator
*/
const Potential1210& operator = (const Potential1210& pot1210) ;
//@}
/** @name Predicates
*/
//@{
/** Equality operator
*/
bool operator == (const Potential1210& pot1210) const ;
//@}
protected:
Size number_of_atom_types_;
std::vector<float> A_;
std::vector<float> B_;
std::vector<bool> is_defined_;
std::vector<String> names_;
};
} // namespace BALL
#endif // BALL_MOLMEC_PARAMETER_POTENTIAL1210_H
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