/usr/include/BALL/MOLMEC/PARAMETER/quadraticBondStretch.h is in libball1.4-dev 1.4.3~beta1-4.
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// vi: set ts=2:
//
#ifndef BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
#define BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_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
{
/** QuadraticBondStretch.
Molecular Mechanics Parameter: class describing the parameters
required for a harmonic stretch potential.
\ingroup MolmecParameters
*/
class BALL_EXPORT QuadraticBondStretch
: public ParameterSection
{
public:
enum
{
UNKNOWN
};
struct BALL_EXPORT Values
{
float r0;
float k;
};
struct BALL_EXPORT Data
{
Atom* atom1;
Atom* atom2;
Values values;
};
/** Default constructor.
*/
QuadraticBondStretch();
/** Destructor.
*/
virtual ~QuadraticBondStretch() ;
/** Clear method
*/
virtual void clear() ;
/** 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.
*/
QuadraticBondStretch::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
(QuadraticBondStretch::Values& parameters,
Atom::Type I, Atom::Type J) const;
protected:
Size number_of_atom_types_;
float* k_;
float* r0_;
bool* is_defined_;
String* names_;
};
} // namespace BALL
#endif // BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
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